Compound Detail

CHEMBL2018907

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CCCCCCSc1nc2cc(OC)ccc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2018907
Phase	Preclinical
Structure Type	MOL
InChI Key	VXHDUQXXAHZWMP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

264.4

MW (Da)

4.24

ALogP

HBA

HBD

37.9

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.41

Ki 1 meas. best 7.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 2C19 CHEMBL3622	Ki	7.16	7.16	70.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	6.41	6.41	390.0	1
Cytochrome P450 2C8 CHEMBL3721	IC50	5.62	5.62	2420.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.58	5.58	2610.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.54	5.54	2920.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.27	5.27	5330.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	5.2	5.2	6250.0	1
Cytochrome P450 2B6 CHEMBL4729	IC50	4.81	4.81	15400.0	1
Cytochrome P450 2E1 CHEMBL5281	IC50	4.3	4.3	50000.0	1

Parameter	Value	Units	Species
CL	1843.1	mL.min-1.g-1	Homo sapiens
T1/2	0.06333	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 2C19	Ki	=	70.0	nM	7.16	Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate prein...	22239545
Cytochrome P450 1A2	IC50	=	390.0	nM	6.41	Inhibition of CYP1A2 in human liver microsomes using phenacetin preincubated for...	22239545
Cytochrome P450 2C8	IC50	=	2420.0	nM	5.62	Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate pre...	22239545
Cytochrome P450 2D6	IC50	=	2610.0	nM	5.58	Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra...	22239545
Cytochrome P450 2C9	IC50	=	2920.0	nM	5.54	Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre...	22239545
Cytochrome P450 3A4	IC50	=	5330.0	nM	5.27	Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei...	22239545
Cytochrome P450 2C19	IC50	=	6250.0	nM	5.2	Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate...	22239545
Cytochrome P450 2B6	IC50	=	15400.0	nM	4.81	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