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BDBM50400902 CHEMBL2204360

InChI string: InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3

SMILES: Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1

InChI Key: InChIKey=YQNWZWMKLDQSAC-UHFFFAOYSA-N

Data: 17 KI  9 IC50  3 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 29 hits for monomerid = 50400902   
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 and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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1.60n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human SERT


J Med Chem 54: 3206-21 (2011)

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


(Homo sapiens (Human))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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3.70n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT3A receptor


J Med Chem 54: 3206-21 (2011)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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15n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1A receptor


J Med Chem 54: 3206-21 (2011)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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19n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT7 receptor


J Med Chem 54: 3206-21 (2011)

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


(Homo sapiens (Human))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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23n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (human))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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33n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity at human 5HT1B receptor


J Med Chem 54: 3206-21 (2011)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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39n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)

More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (human))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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46n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human beta 1 adrenergic receptor


J Med Chem 54: 3206-21 (2011)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2A (5-HT2A)


(Homo sapiens (human))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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180n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT2A receptor


J Med Chem 54: 3206-21 (2011)

More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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180n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human histamine H1 receptor


J Med Chem 54: 3206-21 (2011)

More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (human))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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180n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human histamine H2 receptor


J Med Chem 54: 3206-21 (2011)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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180n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT2C receptor


J Med Chem 54: 3206-21 (2011)

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


(Homo sapiens (Human))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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220n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT5A receptor


J Med Chem 54: 3206-21 (2011)

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


(RAT)
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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230n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to rat 5HT3A receptor


J Med Chem 54: 3206-21 (2011)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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330n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT6 receptor


J Med Chem 54: 3206-21 (2011)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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450n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT7 receptor expressed in HEK-CNG cells assessed as effect on cAMP production by fluorescence based assay


J Med Chem 54: 3206-21 (2011)

More data for this
Ligand-Target Pair
Adrenergic beta-2 receptor (beta2)


(Homo sapiens (Human))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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560n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human beta 2 adrenergic receptor


J Med Chem 54: 3206-21 (2011)

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


(Homo sapiens (Human))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/a 12n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT3A receptor expressed in xenopus oocytes assessed as inhibition of 5HT-induced effect by electrophysiological method


J Med Chem 54: 3206-21 (2011)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/an/an/a 200n/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


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


J Med Chem 54: 3206-21 (2011)

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


(Homo sapiens (human))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/a 4.00E+4n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 using 7-ethoxy-3-cyanocoumarin after 28 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)

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


(Homo sapiens (human))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/a 3.90E+4n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 using dibenzylfluorescein after 45 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)

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


(Homo sapiens (human))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/a 9.80E+3n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy- 4-methylcoumarin after 45 mins by fluorescence spectro...


J Med Chem 54: 3206-21 (2011)

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


(Homo sapiens (human))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 using resorufin benzyl ether after 30 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)

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


(Homo sapiens (Human))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/an/an/a 2.10E+3n/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Agonist activity at human 5HT3A receptor expressed in xenopus oocytes by electrophysiological method


J Med Chem 54: 3206-21 (2011)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (human))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/an/an/a 120n/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Partial agonist activity at human 5HT1B receptor expressed in CHO cells assessed as [35S]GTPgammaS binding


J Med Chem 54: 3206-21 (2011)

More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/a 5.30n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)

More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/a 5.40n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human SERT


J Med Chem 54: 3206-21 (2011)

More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/a 890n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of DAT-mediated [3H]DA in rat synaptomsomes by scintillation counting


J Med Chem 54: 3206-21 (2011)

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


(RAT)
BDBM50400902
PNG
(CHEMBL2204360)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/a 0.180n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to rat 5HT3A receptor


J Med Chem 54: 3206-21 (2011)

More data for this
Ligand-Target Pair