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BDBM50413077 CHEMBL522257

SMILES: CN1C(=O)COc2ccc(CCN3CCN(CC3)c3cccc4nc(C)ccc34)cc12

InChI Key: InChIKey=JAELRPUWEUXJPW-UHFFFAOYSA-N

Data: 10 KI

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 10 hits for monomerid = 50413077   
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
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50413077
PNG
(CHEMBL522257)
Show SMILES CN1C(=O)COc2ccc(CCN3CCN(CC3)c3cccc4nc(C)ccc34)cc12
Show InChI InChI=1S/C25H28N4O2/c1-18-6-8-20-21(26-18)4-3-5-22(20)29-14-12-28(13-15-29)11-10-19-7-9-24-23(16-19)27(2)25(30)17-31-24/h3-9,16H,10-15,17H2,1-2H3
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0.0794n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT


Bioorg Med Chem Lett 19: 2338-42 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.056
BindingDB Entry DOI: 10.7270/Q2J967MX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (human))
BDBM50413077
PNG
(CHEMBL522257)
Show SMILES CN1C(=O)COc2ccc(CCN3CCN(CC3)c3cccc4nc(C)ccc34)cc12
Show InChI InChI=1S/C25H28N4O2/c1-18-6-8-20-21(26-18)4-3-5-22(20)29-14-12-28(13-15-29)11-10-19-7-9-24-23(16-19)27(2)25(30)17-31-24/h3-9,16H,10-15,17H2,1-2H3
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0.100n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1D assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT


Bioorg Med Chem Lett 19: 2338-42 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.056
BindingDB Entry DOI: 10.7270/Q2J967MX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (human))
BDBM50413077
PNG
(CHEMBL522257)
Show SMILES CN1C(=O)COc2ccc(CCN3CCN(CC3)c3cccc4nc(C)ccc34)cc12
Show InChI InChI=1S/C25H28N4O2/c1-18-6-8-20-21(26-18)4-3-5-22(20)29-14-12-28(13-15-29)11-10-19-7-9-24-23(16-19)27(2)25(30)17-31-24/h3-9,16H,10-15,17H2,1-2H3
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0.316n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]5HT from human 5HT1D receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 5653-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.084
BindingDB Entry DOI: 10.7270/Q2BR8TC6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50413077
PNG
(CHEMBL522257)
Show SMILES CN1C(=O)COc2ccc(CCN3CCN(CC3)c3cccc4nc(C)ccc34)cc12
Show InChI InChI=1S/C25H28N4O2/c1-18-6-8-20-21(26-18)4-3-5-22(20)29-14-12-28(13-15-29)11-10-19-7-9-24-23(16-19)27(2)25(30)17-31-24/h3-9,16H,10-15,17H2,1-2H3
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0.398n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]WAY-100635 from human 5HT1A receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 5653-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.084
BindingDB Entry DOI: 10.7270/Q2BR8TC6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (human))
BDBM50413077
PNG
(CHEMBL522257)
Show SMILES CN1C(=O)COc2ccc(CCN3CCN(CC3)c3cccc4nc(C)ccc34)cc12
Show InChI InChI=1S/C25H28N4O2/c1-18-6-8-20-21(26-18)4-3-5-22(20)29-14-12-28(13-15-29)11-10-19-7-9-24-23(16-19)27(2)25(30)17-31-24/h3-9,16H,10-15,17H2,1-2H3
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0.501n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 5653-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.084
BindingDB Entry DOI: 10.7270/Q2BR8TC6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (human))
BDBM50413077
PNG
(CHEMBL522257)
Show SMILES CN1C(=O)COc2ccc(CCN3CCN(CC3)c3cccc4nc(C)ccc34)cc12
Show InChI InChI=1S/C25H28N4O2/c1-18-6-8-20-21(26-18)4-3-5-22(20)29-14-12-28(13-15-29)11-10-19-7-9-24-23(16-19)27(2)25(30)17-31-24/h3-9,16H,10-15,17H2,1-2H3
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1B assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT


Bioorg Med Chem Lett 19: 2338-42 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.056
BindingDB Entry DOI: 10.7270/Q2J967MX
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50413077
PNG
(CHEMBL522257)
Show SMILES CN1C(=O)COc2ccc(CCN3CCN(CC3)c3cccc4nc(C)ccc34)cc12
Show InChI InChI=1S/C25H28N4O2/c1-18-6-8-20-21(26-18)4-3-5-22(20)29-14-12-28(13-15-29)11-10-19-7-9-24-23(16-19)27(2)25(30)17-31-24/h3-9,16H,10-15,17H2,1-2H3
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19.9n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from human SerT expressed pig LLCPK cells


Bioorg Med Chem Lett 18: 5653-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.084
BindingDB Entry DOI: 10.7270/Q2BR8TC6
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50413077
PNG
(CHEMBL522257)
Show SMILES CN1C(=O)COc2ccc(CCN3CCN(CC3)c3cccc4nc(C)ccc34)cc12
Show InChI InChI=1S/C25H28N4O2/c1-18-6-8-20-21(26-18)4-3-5-22(20)29-14-12-28(13-15-29)11-10-19-7-9-24-23(16-19)27(2)25(30)17-31-24/h3-9,16H,10-15,17H2,1-2H3
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19.9n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram human SerT receptor expressed in LLCPK cells


Bioorg Med Chem Lett 19: 2338-42 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.056
BindingDB Entry DOI: 10.7270/Q2J967MX
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50413077
PNG
(CHEMBL522257)
Show SMILES CN1C(=O)COc2ccc(CCN3CCN(CC3)c3cccc4nc(C)ccc34)cc12
Show InChI InChI=1S/C25H28N4O2/c1-18-6-8-20-21(26-18)4-3-5-22(20)29-14-12-28(13-15-29)11-10-19-7-9-24-23(16-19)27(2)25(30)17-31-24/h3-9,16H,10-15,17H2,1-2H3
PDB
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794n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide human ERG expressed in CHO cells


Bioorg Med Chem Lett 19: 2338-42 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.056
BindingDB Entry DOI: 10.7270/Q2J967MX
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50413077
PNG
(CHEMBL522257)
Show SMILES CN1C(=O)COc2ccc(CCN3CCN(CC3)c3cccc4nc(C)ccc34)cc12
Show InChI InChI=1S/C25H28N4O2/c1-18-6-8-20-21(26-18)4-3-5-22(20)29-14-12-28(13-15-29)11-10-19-7-9-24-23(16-19)27(2)25(30)17-31-24/h3-9,16H,10-15,17H2,1-2H3
PDB
MMDB

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794n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay


J Med Chem 53: 5827-43 (2010)


Article DOI: 10.1021/jm100482n
BindingDB Entry DOI: 10.7270/Q2D50N6M
More data for this
Ligand-Target Pair