Compound Detail

CHEMBL296580

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c1ccc(CSc2nc3ccccc3[nH]2)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL296580
Phase	Preclinical
Structure Type	MOL
InChI Key	PLITYYGQMDTHMM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

241.3

MW (Da)

3.25

ALogP

HBA

HBD

41.6

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.32

Ki 1 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 2C19 CHEMBL3622	Ki	7.3	7.3	50.0	1
Cytochrome P450 2C8 CHEMBL3721	IC50	5.32	5.32	4780.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.06	5.06	8790.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	4.89	4.89	12940.0	1
Cytochrome P450 2B6 CHEMBL4729	IC50	4.62	4.62	24000.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.3	4.3	50000.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	4.3	4.3	50000.0	1
Cytochrome P450 2E1 CHEMBL5281	IC50	4.3	4.3	50000.0	1

Parameter	Value	Units	Species
CL	57.8	mL.min-1.g-1	Homo sapiens
T1/2	2.0	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 2C19	Ki	=	50.0	nM	7.3	Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate prein...	22239545
Cytochrome P450 2C8	IC50	=	4780.0	nM	5.32	Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate pre...	22239545
Cytochrome P450 2D6	IC50	=	8790.0	nM	5.06	Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra...	22239545
Cytochrome P450 1A2	IC50	=	12940.0	nM	4.89	Inhibition of CYP1A2 in human liver microsomes using phenacetin preincubated for...	22239545
Cytochrome P450 2B6	IC50	=	24000.0	nM	4.62	Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei...	22239545
Cytochrome P450 2C9	IC50	=	50000.0	nM	4.3	Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre...	22239545
Cytochrome P450 2C19	IC50	=	50000.0	nM	4.3	Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate...	22239545
Cytochrome P450 2E1	IC50	=	50000.0	nM	4.3	Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate ...	22239545

PubMed	DOI	Target Context	# Activities
22239545	10.1021/jm201346g	Liver microsomes	3
22239545	10.1021/jm201346g	Cytochrome P450 2C19	2
-	10.6019/CHEMBL3301361	No relevant target	2
9599229	10.1021/jm970165r	Helicobacter pylori	1
9599229	10.1021/jm970165r	No relevant target	1
22239545	10.1021/jm201346g	Cytochrome P450 1A2	1
22239545	10.1021/jm201346g	Cytochrome P450 2B6	1
22239545	10.1021/jm201346g	Cytochrome P450 2C8	1
22239545	10.1021/jm201346g	Cytochrome P450 2C9	1
22239545	10.1021/jm201346g	Cytochrome P450 2D6	1
22239545	10.1021/jm201346g	Cytochrome P450 2E1	1
22239545	10.1021/jm201346g	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine