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BDBM86708 CAS_146714-97-8::CHEMBL31354::CHEMBL514874::CHEMBL537403::NSC_104911::WAY 100,635

SMILES: COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1

InChI Key: InChIKey=SBPRIAGPYFYCRT-UHFFFAOYSA-N

Data: 107 KI  12 IC50  1 Kd  2 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 122 hits for monomerid = 86708   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histamine H2 Receptor


(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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>1.00E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by PDSP Ki Database




Psychopharmacology (Berl) 188: 244-51 (2006)


Article DOI: 10.1007/s00213-006-0490-4
BindingDB Entry DOI: 10.7270/Q2HX1B8P
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
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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>1.00E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by PDSP Ki Database




Psychopharmacology (Berl) 188: 244-51 (2006)


Article DOI: 10.1007/s00213-006-0490-4
BindingDB Entry DOI: 10.7270/Q2HX1B8P
More data for this
Ligand-Target Pair
Histamine H4 receptor


(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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Purdue University

Curated by PDSP Ki Database




Psychopharmacology (Berl) 188: 244-51 (2006)


Article DOI: 10.1007/s00213-006-0490-4
BindingDB Entry DOI: 10.7270/Q2HX1B8P
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(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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>1.00E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by PDSP Ki Database




Psychopharmacology (Berl) 188: 244-51 (2006)


Article DOI: 10.1007/s00213-006-0490-4
BindingDB Entry DOI: 10.7270/Q2HX1B8P
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(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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>1.00E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by PDSP Ki Database




Psychopharmacology (Berl) 188: 244-51 (2006)


Article DOI: 10.1007/s00213-006-0490-4
BindingDB Entry DOI: 10.7270/Q2HX1B8P
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(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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1.00E+4n/an/an/an/an/an/an/an/a



VU University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of 5HT7 receptor


J Med Chem 54: 3480-91 (2011)


Article DOI: 10.1021/jm1009956
BindingDB Entry DOI: 10.7270/Q2HX1D1C
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(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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>1.00E+4n/an/an/an/an/an/an/an/a



VU University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5HT7 receptor expressed in HEK293 EBNA cells by radioligand binding assay


Eur J Med Chem 46: 5728-35 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.023
BindingDB Entry DOI: 10.7270/Q2542P0K
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
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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n/an/a 2.20n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibitory activity against 5-hydroxytryptamine 1A receptor of rat hippocampal homogenates


J Med Chem 37: 1406-7 (1994)


Article DOI: 10.1021/jm00036a003
BindingDB Entry DOI: 10.7270/Q29Z95JQ
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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n/an/a 4.04n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Activity at human cloned 5HT1A receptor expressed in CHO cells assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding


J Med Chem 51: 6980-7004 (2008)


Article DOI: 10.1021/jm8007097
BindingDB Entry DOI: 10.7270/Q2TT4RWM
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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n/an/a 2.10n/an/an/an/an/an/a



Adamed Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant 5-HT1A receptor assessed as inhibition of 8-OH-DPAT-induced response by cellular dielectric spectroscopy


J Med Chem 57: 4543-57 (2014)


Article DOI: 10.1021/jm401895u
BindingDB Entry DOI: 10.7270/Q2N29ZHX
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
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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n/an/an/a 0.100n/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity for 5-hydroxytryptamine 1A receptor was determined by measuring specific inhibition of [125I]-binding to rat hippocampal me...


J Med Chem 41: 157-66 (1998)


Article DOI: 10.1021/jm970296s
BindingDB Entry DOI: 10.7270/Q2TX3DH6
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
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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n/an/a 0.370n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
In vitro affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT in rat hippocampus


J Med Chem 43: 432-9 (2000)


Article DOI: 10.1021/jm991088y
BindingDB Entry DOI: 10.7270/Q2513XFN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(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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n/an/a>4.50E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition concentration against [3H]-5-HT uptake by human serotonin transporter in JAR cells


J Med Chem 47: 3823-42 (2004)


Article DOI: 10.1021/jm0304010
BindingDB Entry DOI: 10.7270/Q2S46RDW
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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n/an/an/an/a 7.10n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Effective concentration against human 5-hydroxytryptamine 1A receptor using cAMP as radioligand in CHO cells


J Med Chem 47: 3823-42 (2004)


Article DOI: 10.1021/jm0304010
BindingDB Entry DOI: 10.7270/Q2S46RDW
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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n/an/an/an/a 7.10n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Effective concentration against binding of radioligand [35]GTPgammaS in CHO cells expressing human 5-hydroxytryptamine 1A receptor


J Med Chem 47: 3823-42 (2004)


Article DOI: 10.1021/jm0304010
BindingDB Entry DOI: 10.7270/Q2S46RDW
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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n/an/a 4.90n/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Antagonist activity against human recombinant 5-HT1A receptor expressed in CHOK1 cells assessed as reduction in serotonin-induced increase in intrace...


Eur J Med Chem 92: 221-35 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.045
BindingDB Entry DOI: 10.7270/Q2Q241XV
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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n/an/a 0.910n/an/an/an/an/an/a



VU University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 EBNA cells after 1 hr by liquid scintillation counting


J Med Chem 54: 3480-91 (2011)


Article DOI: 10.1021/jm1009956
BindingDB Entry DOI: 10.7270/Q2HX1D1C
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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n/an/a 0.910n/an/an/an/an/an/a



VU University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 EBNA cells after 2 hrs by liquid scintillation counting


Eur J Med Chem 46: 5728-35 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.023
BindingDB Entry DOI: 10.7270/Q2542P0K
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
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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n/an/a 2.20n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity to 5-hydroxytryptamine 1A receptor using [125I](R)-(+)-trans-8-OH-PIPAT as radioligand in rat hippocampal homogenate


J Med Chem 37: 4572-5 (1995)


Article DOI: 10.1021/jm00052a018
BindingDB Entry DOI: 10.7270/Q24X58F6
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
UniProtKB/SwissProt

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CHEMBL
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UniChem

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PubMed
n/an/a 8.40n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibition of 8-OH-DPAT-induced [35S]GTP-gamma-S, binding to 5-HT1A receptor/G protein complex in CHO cells


J Med Chem 48: 3467-70 (2005)


Article DOI: 10.1021/jm049493z
BindingDB Entry DOI: 10.7270/Q2S1838Z
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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n/an/a 7.06n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonist activity at human 5HT1A receptor expressed in CHO cells by inhibition of 8-OH-DPAT-induced decrease in forskolin-stimulated cAMP production


J Med Chem 49: 4785-9 (2006)


Article DOI: 10.1021/jm060218h
BindingDB Entry DOI: 10.7270/Q261114D
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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n/an/a 7.10n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated incre...


J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
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