Compound Detail

CHEMBL2018913

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COc1ccc2[nH]c(SCCCO)nc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2018913
Phase	Preclinical
Structure Type	MOL
InChI Key	FUVYXGUCJOVMNB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

238.3

MW (Da)

2.05

ALogP

HBA

HBD

58.1

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.38

Ki 1 meas. best 4.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 2D6 CHEMBL289	IC50	5.38	5.38	4170.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.26	5.26	5490.0	1
Cytochrome P450 2B6 CHEMBL4729	IC50	5.26	5.26	5500.0	1
Cytochrome P450 2C8 CHEMBL3721	IC50	5.25	5.25	5650.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	5.09	5.09	8080.0	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 2C19 CHEMBL3622	Ki	4.3	4.3	50000.0	1
Cytochrome P450 2E1 CHEMBL5281	IC50	4.3	4.3	50000.0	1

Parameter	Value	Units	Species
CL	185.3	mL.min-1.g-1	Homo sapiens
T1/2	0.6233	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 2D6	IC50	=	4170.0	nM	5.38	Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra...	22239545
Cytochrome P450 2B6	IC50	=	5500.0	nM	5.26	Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei...	22239545
Cytochrome P450 3A4	IC50	=	5490.0	nM	5.26	Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei...	22239545
Cytochrome P450 2C8	IC50	=	5650.0	nM	5.25	Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate pre...	22239545
Cytochrome P450 1A2	IC50	=	8080.0	nM	5.09	Inhibition of CYP1A2 in human liver microsomes using phenacetin preincubated for...	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
Cytochrome P450 2C19	Ki	=	50000.0	nM	4.3	Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate prein...	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