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BDBM50014556 CHEMBL3261486::US9045501, 25

InChI string: InChI=1S/C17H20N4O2/c22-16-12-2-1-3-13-15(12)21(17(23)18-13)9-8-20(16)14-10-19-6-4-11(14)5-7-19/h1-3,11,14H,4-10H2,(H,18,23)/t14-/m1/s1

SMILES: O=C1N(CCn2c3c1cccc3[nH]c2=O)[C@@H]1CN2CCC1CC2

InChI Key: InChIKey=UWHBCOHEASCLEA-CQSZACIVSA-N

Data: 2 KI  6 IC50  1 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 9 hits for monomerid = 50014556   
Target
(Institution)
LigandTarget
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
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM50014556
PNG
(CHEMBL3261486 | US9045501, 25)
Show SMILES O=C1N(CCn2c3c1cccc3[nH]c2=O)[C@@H]1CN2CCC1CC2
Show InChI InChI=1S/C17H20N4O2/c22-16-12-2-1-3-13-15(12)21(17(23)18-13)9-8-20(16)14-10-19-6-4-11(14)5-7-19/h1-3,11,14H,4-10H2,(H,18,23)/t14-/m1/s1
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Article
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5.70n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [9-methyl-3H]BRL-43694 from human 5-HT3A receptor after overnight incubation by scintillation proximity assay


Bioorg Med Chem Lett 24: 2578-81 (2014)

More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM50014556
PNG
(CHEMBL3261486 | US9045501, 25)
Show SMILES O=C1N(CCn2c3c1cccc3[nH]c2=O)[C@@H]1CN2CCC1CC2
Show InChI InChI=1S/C17H20N4O2/c22-16-12-2-1-3-13-15(12)21(17(23)18-13)9-8-20(16)14-10-19-6-4-11(14)5-7-19/h1-3,11,14H,4-10H2,(H,18,23)/t14-/m1/s1
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US Patent
7n/an/an/an/an/an/an/an/a



Albany Molecular Research, Inc.

US Patent


Assay Description
The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proxim...


US Patent US9045501 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50014556
PNG
(CHEMBL3261486 | US9045501, 25)
Show SMILES O=C1N(CCn2c3c1cccc3[nH]c2=O)[C@@H]1CN2CCC1CC2
Show InChI InChI=1S/C17H20N4O2/c22-16-12-2-1-3-13-15(12)21(17(23)18-13)9-8-20(16)14-10-19-6-4-11(14)5-7-19/h1-3,11,14H,4-10H2,(H,18,23)/t14-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 24: 2578-81 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50014556
PNG
(CHEMBL3261486 | US9045501, 25)
Show SMILES O=C1N(CCn2c3c1cccc3[nH]c2=O)[C@@H]1CN2CCC1CC2
Show InChI InChI=1S/C17H20N4O2/c22-16-12-2-1-3-13-15(12)21(17(23)18-13)9-8-20(16)14-10-19-6-4-11(14)5-7-19/h1-3,11,14H,4-10H2,(H,18,23)/t14-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 24: 2578-81 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50014556
PNG
(CHEMBL3261486 | US9045501, 25)
Show SMILES O=C1N(CCn2c3c1cccc3[nH]c2=O)[C@@H]1CN2CCC1CC2
Show InChI InChI=1S/C17H20N4O2/c22-16-12-2-1-3-13-15(12)21(17(23)18-13)9-8-20(16)14-10-19-6-4-11(14)5-7-19/h1-3,11,14H,4-10H2,(H,18,23)/t14-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


Bioorg Med Chem Lett 24: 2578-81 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50014556
PNG
(CHEMBL3261486 | US9045501, 25)
Show SMILES O=C1N(CCn2c3c1cccc3[nH]c2=O)[C@@H]1CN2CCC1CC2
Show InChI InChI=1S/C17H20N4O2/c22-16-12-2-1-3-13-15(12)21(17(23)18-13)9-8-20(16)14-10-19-6-4-11(14)5-7-19/h1-3,11,14H,4-10H2,(H,18,23)/t14-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 24: 2578-81 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50014556
PNG
(CHEMBL3261486 | US9045501, 25)
Show SMILES O=C1N(CCn2c3c1cccc3[nH]c2=O)[C@@H]1CN2CCC1CC2
Show InChI InChI=1S/C17H20N4O2/c22-16-12-2-1-3-13-15(12)21(17(23)18-13)9-8-20(16)14-10-19-6-4-11(14)5-7-19/h1-3,11,14H,4-10H2,(H,18,23)/t14-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 24: 2578-81 (2014)

More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM50014556
PNG
(CHEMBL3261486 | US9045501, 25)
Show SMILES O=C1N(CCn2c3c1cccc3[nH]c2=O)[C@@H]1CN2CCC1CC2
Show InChI InChI=1S/C17H20N4O2/c22-16-12-2-1-3-13-15(12)21(17(23)18-13)9-8-20(16)14-10-19-6-4-11(14)5-7-19/h1-3,11,14H,4-10H2,(H,18,23)/t14-/m1/s1
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n/an/an/an/a 178n/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Agonist activity at human 5-HT3A receptor expressed in HEK293 cells in presence of carbachol


Bioorg Med Chem Lett 24: 2578-81 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50014556
PNG
(CHEMBL3261486 | US9045501, 25)
Show SMILES O=C1N(CCn2c3c1cccc3[nH]c2=O)[C@@H]1CN2CCC1CC2
Show InChI InChI=1S/C17H20N4O2/c22-16-12-2-1-3-13-15(12)21(17(23)18-13)9-8-20(16)14-10-19-6-4-11(14)5-7-19/h1-3,11,14H,4-10H2,(H,18,23)/t14-/m1/s1
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Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin)


Bioorg Med Chem Lett 24: 2578-81 (2014)

More data for this
Ligand-Target Pair