Compound Detail

CHEMBL2205054

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Cc1ccc(Sc2ccccc2N2CCNCC2)cc1C.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2205054
Phase	Preclinical
Structure Type	MOL
InChI Key	VHKBDODTXKHVJR-UHFFFAOYSA-N
Parent Compound	CHEMBL2220268
Active Moiety	CHEMBL2220268

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

298.5

MW (Da)

3.86

ALogP

HBA

HBD

15.3

PSA (Å²)

0.93

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.24

Ki 2 meas. best 7.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL313	IC50	8.24	8.24	5.8	1
5-hydroxytryptamine receptor 3A CHEMBL1899	Ki	7.48	7.48	33.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.28	7.28	53.0	1
Sodium-dependent dopamine transporter CHEMBL338	IC50	6.92	6.92	120.0	1
Unchecked CHEMBL612545	IC50	6.06	6.06	880.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.55	5.55	2800.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.96	4.96	11000.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	4.58	4.58	26000.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.47	4.47	34000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	IC50	=	5.8	nM	8.24	Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation ...	21486038
5-hydroxytryptamine receptor 3A	Ki	=	33.0	nM	7.48	Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 ce...	21486038
5-hydroxytryptamine receptor 1A	Ki	=	53.0	nM	7.28	Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 c...	21486038
Sodium-dependent dopamine transporter	IC50	=	120.0	nM	6.92	Inhibition of DAT-mediated [3H]DA in rat synaptosomes by scintillation counting	21486038
Unchecked	IC50	=	880.0	nM	6.06	Inhibition of NET-mediated [3H]NE in rat synaptosomes by scintillation counting	21486038
Cytochrome P450 2D6	IC50	=	2800.0	nM	5.55	Inhibition of human recombinant CYP2D6 using 3-[2-(N,N-diethyl-N-methylamino)eth...	21486038
Cytochrome P450 3A4	IC50	=	11000.0	nM	4.96	Inhibition of human recombinant CYP3A4 using resorufin benzyl ether after 30 min...	21486038
Cytochrome P450 1A2	IC50	=	26000.0	nM	4.58	Inhibition of human recombinant CYP1A2 using 7-ethoxy-3-cyanocoumarin after 28 m...	21486038
Cytochrome P450 2C9	IC50	=	34000.0	nM	4.47	Inhibition of human recombinant CYP2C9 using dibenzylfluorescein after 45 mins b...	21486038

PubMed	DOI	Target Context	# Activities
21486038	10.1021/jm101459g	Unchecked	3
21486038	10.1021/jm101459g	Liver microsomes	2
21486038	10.1021/jm101459g	Cytochrome P450 3A4	1
21486038	10.1021/jm101459g	Cytochrome P450 2D6	1
21486038	10.1021/jm101459g	Cytochrome P450 2C9	1
21486038	10.1021/jm101459g	Cytochrome P450 1A2	1
21486038	10.1021/jm101459g	Sodium-dependent dopamine transporter	1
21486038	10.1021/jm101459g	Sodium-dependent serotonin transporter	1
21486038	10.1021/jm101459g	5-hydroxytryptamine receptor 1A	1
21486038	10.1021/jm101459g	5-hydroxytryptamine receptor 3A	1

Data from ChEMBL 36 via Core Engine