Compound Detail

CHEMBL2205045

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1ccc(Sc2ccccc2N2CCNCC2)cc1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2205045
Phase	Preclinical
Structure Type	MOL
InChI Key	TYKBKDLIAKRVRZ-UHFFFAOYSA-N
Parent Compound	CHEMBL2220208
Active Moiety	CHEMBL2220208

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

284.4

MW (Da)

3.56

ALogP

HBA

HBD

15.3

PSA (Å²)

0.93

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.75

Ki 2 meas. best 7.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL313	IC50	7.75	7.75	18.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.36	7.36	44.0	1
5-hydroxytryptamine receptor 3A CHEMBL1899	Ki	7.25	7.25	56.0	1
Sodium-dependent dopamine transporter CHEMBL338	IC50	6.96	6.96	110.0	1
Unchecked CHEMBL612545	IC50	6.34	6.34	460.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.57	5.57	2700.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.8	4.8	16000.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	4.4	4.4	40000.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.4	4.4	40000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	IC50	=	18.0	nM	7.75	Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation ...	21486038
5-hydroxytryptamine receptor 1A	Ki	=	44.0	nM	7.36	Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 c...	21486038
5-hydroxytryptamine receptor 3A	Ki	=	56.0	nM	7.25	Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 ce...	21486038
Sodium-dependent dopamine transporter	IC50	=	110.0	nM	6.96	Inhibition of DAT-mediated [3H]DA in rat synaptosomes by scintillation counting	21486038
Unchecked	IC50	=	460.0	nM	6.34	Inhibition of NET-mediated [3H]NE in rat synaptosomes by scintillation counting	21486038
Cytochrome P450 2D6	IC50	=	2700.0	nM	5.57	Inhibition of human recombinant CYP2D6 using 3-[2-(N,N-diethyl-N-methylamino)eth...	21486038
Cytochrome P450 3A4	IC50	=	16000.0	nM	4.8	Inhibition of human recombinant CYP3A4 using resorufin benzyl ether after 30 min...	21486038
Cytochrome P450 2C9	IC50	=	40000.0	nM	4.4	Inhibition of human recombinant CYP2C9 using dibenzylfluorescein after 45 mins b...	21486038
Cytochrome P450 1A2	IC50	=	40000.0	nM	4.4	Inhibition of human recombinant CYP1A2 using 7-ethoxy-3-cyanocoumarin after 28 m...	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