Compound Detail

CHEMBL2018918

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COc1ccc2[nH]c(SCc3ccc(C(C)(C)C)cc3)nc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2018918
Phase	Preclinical
Structure Type	MOL
InChI Key	OUXJOASRGMYGSX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

326.5

MW (Da)

5.16

ALogP

HBA

HBD

37.9

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.01

Ki 1 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 2C19 CHEMBL3622	Ki	6.7	6.7	200.0	1
Cytochrome P450 2C8 CHEMBL3721	IC50	6.01	6.01	970.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.87	5.87	1360.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.59	5.59	2540.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	5.14	5.14	7200.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.91	4.91	12300.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	4.3	4.3	50000.0	1
Cytochrome P450 2B6 CHEMBL4729	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	420.5	mL.min-1.g-1	Homo sapiens
T1/2	0.275	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 2C19	Ki	=	200.0	nM	6.7	Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate prein...	22239545
Cytochrome P450 2C8	IC50	=	970.0	nM	6.01	Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate pre...	22239545
Cytochrome P450 2D6	IC50	=	1360.0	nM	5.87	Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra...	22239545
Cytochrome P450 2C9	IC50	=	2540.0	nM	5.59	Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre...	22239545
Cytochrome P450 2C19	IC50	=	7200.0	nM	5.14	Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate...	22239545
Cytochrome P450 3A4	IC50	=	12300.0	nM	4.91	Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei...	22239545
Cytochrome P450 1A2	IC50	=	50000.0	nM	4.3	Inhibition of CYP1A2 in human liver microsomes using phenacetin preincubated for...	22239545
Cytochrome P450 2B6	IC50	=	50000.0	nM	4.3	Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei...	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
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