Compound Detail

CHEMBL386124

Enter ChEMBL ID:

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

CC(=O)SCc1ccc(-c2cccnc2)o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL386124
Phase	Preclinical
Structure Type	MOL
InChI Key	RZXSREPAAUXUKM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

233.3

MW (Da)

3.12

ALogP

HBA

HBD

43.1

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.36

Ki 7 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 2E1 CHEMBL5281	Ki	6.7	6.7	200.0	1
Cytochrome P450 2E1 CHEMBL5281	IC50	6.36	6.36	440.0	1
Cytochrome P450 2A6 CHEMBL5282	Ki	6.1	6.1	800.0	1
Cytochrome P450 2B6 CHEMBL4729	Ki	6.05	6.05	900.0	1
Cytochrome P450 3A4 CHEMBL340	Ki	5.82	5.82	1500.0	1
Cytochrome P450 2B6 CHEMBL4729	IC50	5.77	5.77	1700.0	1
Cytochrome P450 2A6 CHEMBL5282	IC50	5.77	5.77	1700.0	1
Cytochrome P450 2C9 CHEMBL3397	Ki	5.54	5.54	2900.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.54	5.54	2900.0	1
Cytochrome P450 2C19 CHEMBL3622	Ki	5.41	5.41	3900.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.24	5.24	5700.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	5.1	5.1	7900.0	1
Cytochrome P450 2D6 CHEMBL289	Ki	4.34	4.34	45400.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.04	4.04	90800.0	1

Parameter	Value	Units	Species
T1/2	0.3	hr	Mus musculus
T1/2	0.5	hr	Homo sapiens
T1/2	0.05	hr	Homo sapiens
T1/2	0.5	hr	Homo sapiens
T1/2	0.3	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 2E1	Ki	=	200.0	nM	6.7	Inhibition of human CYP2E1	17125252
Cytochrome P450 2E1	IC50	=	440.0	nM	6.36	Inhibition of human CYP2E1 assessed as reduction in specific vivid-blue substrat...	-
Cytochrome P450 2A6	Ki	=	800.0	nM	6.1	Inhibition of human CYP2A6	17125252
Cytochrome P450 2B6	Ki	=	900.0	nM	6.05	Inhibition of human CYP2B6	17125252
Cytochrome P450 3A4	Ki	=	1500.0	nM	5.82	Inhibition of human CYP3A4	17125252
Cytochrome P450 2A6	IC50	=	1700.0	nM	5.77	Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc...	-
Cytochrome P450 2B6	IC50	=	1700.0	nM	5.77	Inhibition of human CYP2B6 assessed as reduction in specific vivid-blue substrat...	-
Cytochrome P450 3A4	IC50	=	2900.0	nM	5.54	Inhibition of CYP3A4 in human liver microsomes assessed as reduction in enzyme-m...	-
Cytochrome P450 2C9	Ki	=	2900.0	nM	5.54	Inhibition of human CYP2C9	17125252
Cytochrome P450 2C19	Ki	=	3900.0	nM	5.41	Inhibition of human CYP2C19	17125252
Cytochrome P450 2C9	IC50	=	5700.0	nM	5.24	Inhibition of human CYP2C9 assessed as reduction in specific vivid-blue substrat...	-
Cytochrome P450 2C19	IC50	=	7900.0	nM	5.1	Inhibition of human CYP2C19 assessed as reduction in specific vivid-blue substra...	-
Cytochrome P450 2D6	Ki	=	45400.0	nM	4.34	Inhibition of human CYP2D6	17125252
Cytochrome P450 2D6	IC50	=	90800.0	nM	4.04	Inhibition of human CYP2D6 assessed as reduction in specific vivid-blue substrat...	-

PubMed	DOI	Target Context	# Activities
17125252	10.1021/jm060519r	ADMET	6
17125252	10.1021/jm060519r	Cytochrome P450 2A6	3
17125252	10.1021/jm060519r	Mus musculus	1
17125252	10.1021/jm060519r	Liver microsomes	1
17125252	10.1021/jm060519r	Cytochrome P450 3A4	1
17125252	10.1021/jm060519r	Cytochrome P450 2E1	1
17125252	10.1021/jm060519r	Cytochrome P450 2C9	1
17125252	10.1021/jm060519r	Cytochrome P450 2C19	1
17125252	10.1021/jm060519r	Cytochrome P450 2D6	1
17125252	10.1021/jm060519r	Cytochrome P450 2B6	1

Data from ChEMBL 36 via Core Engine