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PubMed code 19719241

Compile data set for download or QSAR
Found 55 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50295066
PNG
((2S)-8-Methyl-2-{[4-(6-nitroquinolin-2-yl)piperazi...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(ccc5n4)[N+]([O-])=O)COc3ccc2n1
Show InChI InChI=1/C26H25N5O4/c1-17-2-5-21-23(27-17)7-8-24-26(21)35-20(16-34-24)15-29-10-12-30(13-11-29)25-9-3-18-14-19(31(32)33)4-6-22(18)28-25/h2-9,14,20H,10-13,15-16H2,1H3/t20-/s2
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0.25n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50295064
PNG
((2S)-2-{[4-(6-Chloroquinolin-2-yl)piperazin-1-yl]m...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(Cl)ccc5n4)COc3ccc2n1
Show InChI InChI=1/C26H25ClN4O2/c1-17-2-5-21-23(28-17)7-8-24-26(21)33-20(16-32-24)15-30-10-12-31(13-11-30)25-9-3-18-14-19(27)4-6-22(18)29-25/h2-9,14,20H,10-13,15-16H2,1H3/t20-/s2
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0.880n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM86708
PNG
(CAS_146714-97-8 | CHEMBL31354 | CHEMBL514874 | CHE...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
Show InChI InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
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0.900n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50295055
PNG
(2-(4-{[(2S)-8-Methyl-2,3-dihydro[1,4]dioxino[2,3-f...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCCN(CC4)c4ccc5cc(ccc5n4)C#N)COc3ccc2n1
Show InChI InChI=1/C28H27N5O2/c1-19-3-6-23-25(30-19)8-9-26-28(23)35-22(18-34-26)17-32-11-2-12-33(14-13-32)27-10-5-21-15-20(16-29)4-7-24(21)31-27/h3-10,15,22H,2,11-14,17-18H2,1H3/t22-/s2
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1.10n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295054
PNG
((2S)-2-{[4-(6-Fluoroquinolin-2-yl)-1,4-diazepan-1-...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCCN(CC4)c4ccc5cc(F)ccc5n4)COc3ccc2n1
Show InChI InChI=1/C27H27FN4O2/c1-18-3-6-22-24(29-18)8-9-25-27(22)34-21(17-33-25)16-31-11-2-12-32(14-13-31)26-10-4-19-15-20(28)5-7-23(19)30-26/h3-10,15,21H,2,11-14,16-17H2,1H3/t21-/s2
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1.5n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295055
PNG
(2-(4-{[(2S)-8-Methyl-2,3-dihydro[1,4]dioxino[2,3-f...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCCN(CC4)c4ccc5cc(ccc5n4)C#N)COc3ccc2n1
Show InChI InChI=1/C28H27N5O2/c1-19-3-6-23-25(30-19)8-9-26-28(23)35-22(18-34-26)17-32-11-2-12-33(14-13-32)27-10-5-21-15-20(16-29)4-7-24(21)31-27/h3-10,15,22H,2,11-14,17-18H2,1H3/t22-/s2
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2n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50295053
PNG
((S)-2-((4-(1H-Indol-3-yl)-5,6-dihydropyridin-1(2H)...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCC(=CC4)c4c[nH]c5ccccc45)COc3ccc2n1
Show InChI InChI=1/C26H25N3O2/c1-17-6-7-21-24(28-17)8-9-25-26(21)31-19(16-30-25)15-29-12-10-18(11-13-29)22-14-27-23-5-3-2-4-20(22)23/h2-10,14,19,27H,11-13,15-16H2,1H3/t19-/s2
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2.34n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM30130
PNG
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)
Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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2.70n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295057
PNG
(2-((3R)-3-Methyl-4-{[(2S)-8-methyl-2,3-dihydro[1,4...)
Show SMILES C[C@@H]1CN(CCN1C[C@H]1COc2ccc3nc(C)ccc3c2O1)c1ccc2cc(ccc2n1)C#N
Show InChI InChI=1/C28H27N5O2/c1-18-3-6-23-25(30-18)8-9-26-28(23)35-22(17-34-26)16-32-11-12-33(15-19(32)2)27-10-5-21-13-20(14-29)4-7-24(21)31-27/h3-10,13,19,22H,11-12,15-17H2,1-2H3/t19-,22+/s2
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2.80n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295053
PNG
((S)-2-((4-(1H-Indol-3-yl)-5,6-dihydropyridin-1(2H)...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCC(=CC4)c4c[nH]c5ccccc45)COc3ccc2n1
Show InChI InChI=1/C26H25N3O2/c1-17-6-7-21-24(28-17)8-9-25-26(21)31-19(16-30-25)15-29-12-10-18(11-13-29)22-14-27-23-5-3-2-4-20(22)23/h2-10,14,19,27H,11-13,15-16H2,1H3/t19-/s2
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3.02n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295052
PNG
(2-(4-{[(2S)-8-Methyl-2,3-dihydro[1,4]dioxino[2,3-f...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(ccc5n4)C#N)COc3ccc2n1
Show InChI InChI=1/C27H25N5O2/c1-18-2-5-22-24(29-18)7-8-25-27(22)34-21(17-33-25)16-31-10-12-32(13-11-31)26-9-4-20-14-19(15-28)3-6-23(20)30-26/h2-9,14,21H,10-13,16-17H2,1H3/t21-/s2
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3.70n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50295054
PNG
((2S)-2-{[4-(6-Fluoroquinolin-2-yl)-1,4-diazepan-1-...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCCN(CC4)c4ccc5cc(F)ccc5n4)COc3ccc2n1
Show InChI InChI=1/C27H27FN4O2/c1-18-3-6-22-24(29-18)8-9-25-27(22)34-21(17-33-25)16-31-11-2-12-32(14-13-31)26-10-4-19-15-20(28)5-7-23(19)30-26/h3-10,15,21H,2,11-14,16-17H2,1H3/t21-/s2
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3.90n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295058
PNG
((2S)-8-Methyl-2-{[(2R)-2-methyl-4-quinolin-2-ylpip...)
Show SMILES C[C@@H]1CN(CCN1C[C@H]1COc2ccc3nc(C)ccc3c2O1)c1ccc2ccccc2n1
Show InChI InChI=1/C27H28N4O2/c1-18-7-9-22-24(28-18)10-11-25-27(22)33-21(17-32-25)16-30-13-14-31(15-19(30)2)26-12-8-20-5-3-4-6-23(20)29-26/h3-12,19,21H,13-17H2,1-2H3/t19-,21+/s2
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5.5n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295056
PNG
((2S)-8-Methyl-2-[(4-quinolin-2-yl-1,4-diazepan-1-y...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCCN(CC4)c4ccc5ccccc5n4)COc3ccc2n1
Show InChI InChI=1/C27H28N4O2/c1-19-7-9-22-24(28-19)10-11-25-27(22)33-21(18-32-25)17-30-13-4-14-31(16-15-30)26-12-8-20-5-2-3-6-23(20)29-26/h2-3,5-12,21H,4,13-18H2,1H3/t21-/s2
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6.80n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295062
PNG
(2-(4-{[(2S)-8-Methyl-2,3-dihydro[1,4]dioxino[2,3-f...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(ccc5n4)C(N)=O)COc3ccc2n1
Show InChI InChI=1/C27H27N5O3/c1-17-2-5-21-23(29-17)7-8-24-26(21)35-20(16-34-24)15-31-10-12-32(13-11-31)25-9-4-18-14-19(27(28)33)3-6-22(18)30-25/h2-9,14,20H,10-13,15-16H2,1H3,(H2,28,33)/t20-/s2
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7.20n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50295056
PNG
((2S)-8-Methyl-2-[(4-quinolin-2-yl-1,4-diazepan-1-y...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCCN(CC4)c4ccc5ccccc5n4)COc3ccc2n1
Show InChI InChI=1/C27H28N4O2/c1-19-7-9-22-24(28-19)10-11-25-27(22)33-21(18-32-25)17-30-13-4-14-31(16-15-30)26-12-8-20-5-2-3-6-23(20)29-26/h2-3,5-12,21H,4,13-18H2,1H3/t21-/s2
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7.40n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50295059
PNG
((2S)-8-Methyl-2-{[(2S)-2-methyl-4-quinolin-2-ylpip...)
Show SMILES C[C@H]1CN(CCN1C[C@H]1COc2ccc3nc(C)ccc3c2O1)c1ccc2ccccc2n1
Show InChI InChI=1/C27H28N4O2/c1-18-7-9-22-24(28-18)10-11-25-27(22)33-21(17-32-25)16-30-13-14-31(15-19(30)2)26-12-8-20-5-3-4-6-23(20)29-26/h3-12,19,21H,13-17H2,1-2H3/t19-,21-/s2
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10.3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50295063
PNG
((2S)-2-{[4-(6-Bromoquinolin-2-yl)piperazin-1-yl]me...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(Br)ccc5n4)COc3ccc2n1
Show InChI InChI=1/C26H25BrN4O2/c1-17-2-5-21-23(28-17)7-8-24-26(21)33-20(16-32-24)15-30-10-12-31(13-11-30)25-9-3-18-14-19(27)4-6-22(18)29-25/h2-9,14,20H,10-13,15-16H2,1H3/t20-/s2
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12.7n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50295052
PNG
(2-(4-{[(2S)-8-Methyl-2,3-dihydro[1,4]dioxino[2,3-f...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(ccc5n4)C#N)COc3ccc2n1
Show InChI InChI=1/C27H25N5O2/c1-18-2-5-22-24(29-18)7-8-25-27(22)34-21(17-33-25)16-31-10-12-32(13-11-31)26-9-4-20-14-19(15-28)3-6-23(20)30-26/h2-9,14,21H,10-13,16-17H2,1H3/t21-/s2
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13.8n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50295062
PNG
(2-(4-{[(2S)-8-Methyl-2,3-dihydro[1,4]dioxino[2,3-f...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(ccc5n4)C(N)=O)COc3ccc2n1
Show InChI InChI=1/C27H27N5O3/c1-17-2-5-21-23(29-17)7-8-24-26(21)35-20(16-34-24)15-31-10-12-32(13-11-31)25-9-4-18-14-19(27(28)33)3-6-22(18)30-25/h2-9,14,20H,10-13,15-16H2,1H3,(H2,28,33)/t20-/s2
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17n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295063
PNG
((2S)-2-{[4-(6-Bromoquinolin-2-yl)piperazin-1-yl]me...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(Br)ccc5n4)COc3ccc2n1
Show InChI InChI=1/C26H25BrN4O2/c1-17-2-5-21-23(28-17)7-8-24-26(21)33-20(16-32-24)15-30-10-12-31(13-11-30)25-9-3-18-14-19(27)4-6-22(18)29-25/h2-9,14,20H,10-13,15-16H2,1H3/t20-/s2
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17.2n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295066
PNG
((2S)-8-Methyl-2-{[4-(6-nitroquinolin-2-yl)piperazi...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(ccc5n4)[N+]([O-])=O)COc3ccc2n1
Show InChI InChI=1/C26H25N5O4/c1-17-2-5-21-23(27-17)7-8-24-26(21)35-20(16-34-24)15-29-10-12-30(13-11-29)25-9-3-18-14-19(31(32)33)4-6-22(18)28-25/h2-9,14,20H,10-13,15-16H2,1H3/t20-/s2
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20n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50295058
PNG
((2S)-8-Methyl-2-{[(2R)-2-methyl-4-quinolin-2-ylpip...)
Show SMILES C[C@@H]1CN(CCN1C[C@H]1COc2ccc3nc(C)ccc3c2O1)c1ccc2ccccc2n1
Show InChI InChI=1/C27H28N4O2/c1-18-7-9-22-24(28-18)10-11-25-27(22)33-21(17-32-25)16-30-13-14-31(15-19(30)2)26-12-8-20-5-3-4-6-23(20)29-26/h3-12,19,21H,13-17H2,1-2H3/t19-,21+/s2
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32.8n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295065
PNG
((2S)-2-{[4-(6-Fluoroquinolin-2-yl)piperazin-1-yl]m...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(F)ccc5n4)COc3ccc2n1
Show InChI InChI=1/C26H25FN4O2/c1-17-2-5-21-23(28-17)7-8-24-26(21)33-20(16-32-24)15-30-10-12-31(13-11-30)25-9-3-18-14-19(27)4-6-22(18)29-25/h2-9,14,20H,10-13,15-16H2,1H3/t20-/s2
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32.9n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295060
PNG
((2S)-8-Methyl-2-[(4-quinolin-2-ylpiperazin-1-yl)me...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5ccccc5n4)COc3ccc2n1
Show InChI InChI=1/C26H26N4O2/c1-18-6-8-21-23(27-18)9-10-24-26(21)32-20(17-31-24)16-29-12-14-30(15-13-29)25-11-7-19-4-2-3-5-22(19)28-25/h2-11,20H,12-17H2,1H3/t20-/s2
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47.3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50295065
PNG
((2S)-2-{[4-(6-Fluoroquinolin-2-yl)piperazin-1-yl]m...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(F)ccc5n4)COc3ccc2n1
Show InChI InChI=1/C26H25FN4O2/c1-17-2-5-21-23(28-17)7-8-24-26(21)33-20(16-32-24)15-30-10-12-31(13-11-30)25-9-3-18-14-19(27)4-6-22(18)29-25/h2-9,14,20H,10-13,15-16H2,1H3/t20-/s2
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66n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50295060
PNG
((2S)-8-Methyl-2-[(4-quinolin-2-ylpiperazin-1-yl)me...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5ccccc5n4)COc3ccc2n1
Show InChI InChI=1/C26H26N4O2/c1-18-6-8-21-23(27-18)9-10-24-26(21)32-20(17-31-24)16-29-12-14-30(15-13-29)25-11-7-19-4-2-3-5-22(19)28-25/h2-11,20H,12-17H2,1H3/t20-/s2
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75n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50295057
PNG
(2-((3R)-3-Methyl-4-{[(2S)-8-methyl-2,3-dihydro[1,4...)
Show SMILES C[C@@H]1CN(CCN1C[C@H]1COc2ccc3nc(C)ccc3c2O1)c1ccc2cc(ccc2n1)C#N
Show InChI InChI=1/C28H27N5O2/c1-18-3-6-23-25(30-18)8-9-26-28(23)35-22(17-34-26)16-32-11-12-33(15-19(32)2)27-10-5-21-13-20(14-29)4-7-24(21)31-27/h3-10,13,19,22H,11-12,15-17H2,1-2H3/t19-,22+/s2
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89.6n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50295061
PNG
((2S)-8-Methyl-2-({4-[6-(trifluoromethoxy)quinolin-...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(OC(F)(F)F)ccc5n4)COc3ccc2n1
Show InChI InChI=1/C27H25F3N4O3/c1-17-2-5-21-23(31-17)7-8-24-26(21)36-20(16-35-24)15-33-10-12-34(13-11-33)25-9-3-18-14-19(37-27(28,29)30)4-6-22(18)32-25/h2-9,14,20H,10-13,15-16H2,1H3/t20-/s2
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149n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295059
PNG
((2S)-8-Methyl-2-{[(2S)-2-methyl-4-quinolin-2-ylpip...)
Show SMILES C[C@H]1CN(CCN1C[C@H]1COc2ccc3nc(C)ccc3c2O1)c1ccc2ccccc2n1
Show InChI InChI=1/C27H28N4O2/c1-18-7-9-22-24(28-18)10-11-25-27(22)33-21(17-32-25)16-30-13-14-31(15-19(30)2)26-12-8-20-5-3-4-6-23(20)29-26/h3-12,19,21H,13-17H2,1-2H3/t19-,21-/s2
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167n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295061
PNG
((2S)-8-Methyl-2-({4-[6-(trifluoromethoxy)quinolin-...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(OC(F)(F)F)ccc5n4)COc3ccc2n1
Show InChI InChI=1/C27H25F3N4O3/c1-17-2-5-21-23(31-17)7-8-24-26(21)36-20(16-35-24)15-33-10-12-34(13-11-33)25-9-3-18-14-19(37-27(28,29)30)4-6-22(18)32-25/h2-9,14,20H,10-13,15-16H2,1H3/t20-/s2
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172n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295064
PNG
((2S)-2-{[4-(6-Chloroquinolin-2-yl)piperazin-1-yl]m...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(Cl)ccc5n4)COc3ccc2n1
Show InChI InChI=1/C26H25ClN4O2/c1-17-2-5-21-23(28-17)7-8-24-26(21)33-20(16-32-24)15-30-10-12-31(13-11-30)25-9-3-18-14-19(27)4-6-22(18)29-25/h2-9,14,20H,10-13,15-16H2,1H3/t20-/s2
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214n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50295052
PNG
(2-(4-{[(2S)-8-Methyl-2,3-dihydro[1,4]dioxino[2,3-f...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(ccc5n4)C#N)COc3ccc2n1
Show InChI InChI=1/C27H25N5O2/c1-18-2-5-22-24(29-18)7-8-25-27(22)34-21(17-33-25)16-31-10-12-32(13-11-31)26-9-4-20-14-19(15-28)3-6-23(20)30-26/h2-9,14,21H,10-13,16-17H2,1H3/t21-/s2
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1.31E+3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50295052
PNG
(2-(4-{[(2S)-8-Methyl-2,3-dihydro[1,4]dioxino[2,3-f...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(ccc5n4)C#N)COc3ccc2n1
Show InChI InChI=1/C27H25N5O2/c1-18-2-5-22-24(29-18)7-8-25-27(22)34-21(17-33-25)16-31-10-12-32(13-11-31)26-9-4-20-14-19(15-28)3-6-23(20)30-26/h2-9,14,21H,10-13,16-17H2,1H3/t21-/s2
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1.32E+3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50295052
PNG
(2-(4-{[(2S)-8-Methyl-2,3-dihydro[1,4]dioxino[2,3-f...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(ccc5n4)C#N)COc3ccc2n1
Show InChI InChI=1/C27H25N5O2/c1-18-2-5-22-24(29-18)7-8-25-27(22)34-21(17-33-25)16-31-10-12-32(13-11-31)26-9-4-20-14-19(15-28)3-6-23(20)30-26/h2-9,14,21H,10-13,16-17H2,1H3/t21-/s2
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1.42E+3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D4 receptor expressed in CHO cells


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295053
PNG
((S)-2-((4-(1H-Indol-3-yl)-5,6-dihydropyridin-1(2H)...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCC(=CC4)c4c[nH]c5ccccc45)COc3ccc2n1
Show InChI InChI=1/C26H25N3O2/c1-17-6-7-21-24(28-17)8-9-25-26(21)31-19(16-30-25)15-29-12-10-18(11-13-29)22-14-27-23-5-3-2-4-20(22)23/h2-10,14,19,27H,11-13,15-16H2,1H3/t19-/s2
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n/an/a 56.7n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295055
PNG
(2-(4-{[(2S)-8-Methyl-2,3-dihydro[1,4]dioxino[2,3-f...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCCN(CC4)c4ccc5cc(ccc5n4)C#N)COc3ccc2n1
Show InChI InChI=1/C28H27N5O2/c1-19-3-6-23-25(30-19)8-9-26-28(23)35-22(18-34-26)17-32-11-2-12-33(14-13-32)27-10-5-21-15-20(16-29)4-7-24(21)31-27/h3-10,15,22H,2,11-14,17-18H2,1H3/t22-/s2
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n/an/a 58n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295054
PNG
((2S)-2-{[4-(6-Fluoroquinolin-2-yl)-1,4-diazepan-1-...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCCN(CC4)c4ccc5cc(F)ccc5n4)COc3ccc2n1
Show InChI InChI=1/C27H27FN4O2/c1-18-3-6-22-24(29-18)8-9-25-27(22)34-21(17-33-25)16-31-11-2-12-32(14-13-31)26-10-4-19-15-20(28)5-7-23(19)30-26/h3-10,15,21H,2,11-14,16-17H2,1H3/t21-/s2
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n/an/a 70n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295056
PNG
((2S)-8-Methyl-2-[(4-quinolin-2-yl-1,4-diazepan-1-y...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCCN(CC4)c4ccc5ccccc5n4)COc3ccc2n1
Show InChI InChI=1/C27H28N4O2/c1-19-7-9-22-24(28-19)10-11-25-27(22)33-21(18-32-25)17-30-13-4-14-31(16-15-30)26-12-8-20-5-2-3-6-23(20)29-26/h2-3,5-12,21H,4,13-18H2,1H3/t21-/s2
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n/an/a 70n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295052
PNG
(2-(4-{[(2S)-8-Methyl-2,3-dihydro[1,4]dioxino[2,3-f...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(ccc5n4)C#N)COc3ccc2n1
Show InChI InChI=1/C27H25N5O2/c1-18-2-5-22-24(29-18)7-8-25-27(22)34-21(17-33-25)16-31-10-12-32(13-11-31)26-9-4-20-14-19(15-28)3-6-23(20)30-26/h2-9,14,21H,10-13,16-17H2,1H3/t21-/s2
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n/an/a 102n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295058
PNG
((2S)-8-Methyl-2-{[(2R)-2-methyl-4-quinolin-2-ylpip...)
Show SMILES C[C@@H]1CN(CCN1C[C@H]1COc2ccc3nc(C)ccc3c2O1)c1ccc2ccccc2n1
Show InChI InChI=1/C27H28N4O2/c1-18-7-9-22-24(28-18)10-11-25-27(22)33-21(17-32-25)16-30-13-14-31(15-19(30)2)26-12-8-20-5-3-4-6-23(20)29-26/h3-12,19,21H,13-17H2,1-2H3/t19-,21+/s2
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n/an/a 117n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50295053
PNG
((S)-2-((4-(1H-Indol-3-yl)-5,6-dihydropyridin-1(2H)...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCC(=CC4)c4c[nH]c5ccccc45)COc3ccc2n1
Show InChI InChI=1/C26H25N3O2/c1-17-6-7-21-24(28-17)8-9-25-26(21)31-19(16-30-25)15-29-12-10-18(11-13-29)22-14-27-23-5-3-2-4-20(22)23/h2-10,14,19,27H,11-13,15-16H2,1H3/t19-/s2
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n/an/a 145n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT transporter expressed in staurosporine treated human JAR cells


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295063
PNG
((2S)-2-{[4-(6-Bromoquinolin-2-yl)piperazin-1-yl]me...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(Br)ccc5n4)COc3ccc2n1
Show InChI InChI=1/C26H25BrN4O2/c1-17-2-5-21-23(28-17)7-8-24-26(21)33-20(16-32-24)15-30-10-12-31(13-11-30)25-9-3-18-14-19(27)4-6-22(18)29-25/h2-9,14,20H,10-13,15-16H2,1H3/t20-/s2
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n/an/a 156n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295062
PNG
(2-(4-{[(2S)-8-Methyl-2,3-dihydro[1,4]dioxino[2,3-f...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(ccc5n4)C(N)=O)COc3ccc2n1
Show InChI InChI=1/C27H27N5O3/c1-17-2-5-21-23(29-17)7-8-24-26(21)35-20(16-34-24)15-31-10-12-32(13-11-31)25-9-4-18-14-19(27(28)33)3-6-22(18)30-25/h2-9,14,20H,10-13,15-16H2,1H3,(H2,28,33)/t20-/s2
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n/an/a 164n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295057
PNG
(2-((3R)-3-Methyl-4-{[(2S)-8-methyl-2,3-dihydro[1,4...)
Show SMILES C[C@@H]1CN(CCN1C[C@H]1COc2ccc3nc(C)ccc3c2O1)c1ccc2cc(ccc2n1)C#N
Show InChI InChI=1/C28H27N5O2/c1-18-3-6-23-25(30-18)8-9-26-28(23)35-22(17-34-26)16-32-11-12-33(15-19(32)2)27-10-5-21-13-20(14-29)4-7-24(21)31-27/h3-10,13,19,22H,11-12,15-17H2,1-2H3/t19-,22+/s2
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n/an/a 180n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295066
PNG
((2S)-8-Methyl-2-{[4-(6-nitroquinolin-2-yl)piperazi...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(ccc5n4)[N+]([O-])=O)COc3ccc2n1
Show InChI InChI=1/C26H25N5O4/c1-17-2-5-21-23(27-17)7-8-24-26(21)35-20(16-34-24)15-29-10-12-30(13-11-29)25-9-3-18-14-19(31(32)33)4-6-22(18)28-25/h2-9,14,20H,10-13,15-16H2,1H3/t20-/s2
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n/an/a 294n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295061
PNG
((2S)-8-Methyl-2-({4-[6-(trifluoromethoxy)quinolin-...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(OC(F)(F)F)ccc5n4)COc3ccc2n1
Show InChI InChI=1/C27H25F3N4O3/c1-17-2-5-21-23(31-17)7-8-24-26(21)36-20(16-35-24)15-33-10-12-34(13-11-33)25-9-3-18-14-19(37-27(28,29)30)4-6-22(18)32-25/h2-9,14,20H,10-13,15-16H2,1H3/t20-/s2
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n/an/a 588n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295064
PNG
((2S)-2-{[4-(6-Chloroquinolin-2-yl)piperazin-1-yl]m...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(Cl)ccc5n4)COc3ccc2n1
Show InChI InChI=1/C26H25ClN4O2/c1-17-2-5-21-23(28-17)7-8-24-26(21)33-20(16-32-24)15-30-10-12-31(13-11-30)25-9-3-18-14-19(27)4-6-22(18)29-25/h2-9,14,20H,10-13,15-16H2,1H3/t20-/s2
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n/an/a 781n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295059
PNG
((2S)-8-Methyl-2-{[(2S)-2-methyl-4-quinolin-2-ylpip...)
Show SMILES C[C@H]1CN(CCN1C[C@H]1COc2ccc3nc(C)ccc3c2O1)c1ccc2ccccc2n1
Show InChI InChI=1/C27H28N4O2/c1-18-7-9-22-24(28-18)10-11-25-27(22)33-21(17-32-25)16-30-13-14-31(15-19(30)2)26-12-8-20-5-3-4-6-23(20)29-26/h3-12,19,21H,13-17H2,1-2H3/t19-,21-/s2
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n/an/a 1.90E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295065
PNG
((2S)-2-{[4-(6-Fluoroquinolin-2-yl)piperazin-1-yl]m...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(F)ccc5n4)COc3ccc2n1
Show InChI InChI=1/C26H25FN4O2/c1-17-2-5-21-23(28-17)7-8-24-26(21)33-20(16-32-24)15-30-10-12-31(13-11-30)25-9-3-18-14-19(27)4-6-22(18)29-25/h2-9,14,20H,10-13,15-16H2,1H3/t20-/s2
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n/an/a 2.17E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295060
PNG
((2S)-8-Methyl-2-[(4-quinolin-2-ylpiperazin-1-yl)me...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5ccccc5n4)COc3ccc2n1
Show InChI InChI=1/C26H26N4O2/c1-18-6-8-21-23(27-18)9-10-24-26(21)32-20(17-31-24)16-29-12-14-30(15-13-29)25-11-7-19-4-2-3-5-22(19)28-25/h2-11,20H,12-17H2,1H3/t20-/s2
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n/an/a 4.87E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50295052
PNG
(2-(4-{[(2S)-8-Methyl-2,3-dihydro[1,4]dioxino[2,3-f...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(ccc5n4)C#N)COc3ccc2n1
Show InChI InChI=1/C27H25N5O2/c1-18-2-5-22-24(29-18)7-8-25-27(22)34-21(17-33-25)16-31-10-12-32(13-11-31)26-9-4-20-14-19(15-28)3-6-23(20)30-26/h2-9,14,21H,10-13,16-17H2,1H3/t21-/s2
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n/an/a 1.00E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50295052
PNG
(2-(4-{[(2S)-8-Methyl-2,3-dihydro[1,4]dioxino[2,3-f...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(ccc5n4)C#N)COc3ccc2n1
Show InChI InChI=1/C27H25N5O2/c1-18-2-5-22-24(29-18)7-8-25-27(22)34-21(17-33-25)16-31-10-12-32(13-11-31)26-9-4-20-14-19(15-28)3-6-23(20)30-26/h2-9,14,21H,10-13,16-17H2,1H3/t21-/s2
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n/an/a 2.90E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50295052
PNG
(2-(4-{[(2S)-8-Methyl-2,3-dihydro[1,4]dioxino[2,3-f...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(ccc5n4)C#N)COc3ccc2n1
Show InChI InChI=1/C27H25N5O2/c1-18-2-5-22-24(29-18)7-8-25-27(22)34-21(17-33-25)16-31-10-12-32(13-11-31)26-9-4-20-14-19(15-28)3-6-23(20)30-26/h2-9,14,21H,10-13,16-17H2,1H3/t21-/s2
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n/an/a 9.80E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50295052
PNG
(2-(4-{[(2S)-8-Methyl-2,3-dihydro[1,4]dioxino[2,3-f...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(ccc5n4)C#N)COc3ccc2n1
Show InChI InChI=1/C27H25N5O2/c1-18-2-5-22-24(29-18)7-8-25-27(22)34-21(17-33-25)16-31-10-12-32(13-11-31)26-9-4-20-14-19(15-28)3-6-23(20)30-26/h2-9,14,21H,10-13,16-17H2,1H3/t21-/s2
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n/an/a 3.58E+5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%