Compound Detail

CHEMBL214990

Enter ChEMBL ID:

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

CSCc1ccc(-c2cccnc2)o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL214990
Phase	Preclinical
Structure Type	MOL
InChI Key	QSLAHFFHHYZNQL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

205.3

MW (Da)

3.20

ALogP

HBA

HBD

26.0

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.82

Ki 7 meas. best 6.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 2E1 CHEMBL5281	Ki	6.1	6.1	800.0	1
Cytochrome P450 2A6 CHEMBL5282	Ki	6.1	6.1	800.0	1
Cytochrome P450 2E1 CHEMBL5281	IC50	5.82	5.82	1500.0	1
Cytochrome P450 2A6 CHEMBL5282	IC50	5.8	5.8	1600.0	1
Cytochrome P450 2C19 CHEMBL3622	Ki	5.16	5.16	7000.0	1
Cytochrome P450 3A4 CHEMBL340	Ki	5.13	5.13	7400.0	1
Cytochrome P450 2C9 CHEMBL3397	Ki	4.85	4.85	14100.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	4.85	4.85	14000.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.83	4.83	14800.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.55	4.55	28200.0	1
Cytochrome P450 2B6 CHEMBL4729	Ki	4.33	4.33	46900.0	1
Cytochrome P450 2D6 CHEMBL289	Ki	4.19	4.19	64500.0	1
Cytochrome P450 2B6 CHEMBL4729	IC50	4.03	4.03	93800.0	1

Parameter	Value	Units	Species
T1/2	0.6333	hr	Mus musculus
T1/2	0.9833	hr	Homo sapiens
T1/2	0.9833	hr	Homo sapiens
T1/2	0.6333	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 2A6	Ki	=	800.0	nM	6.1	Inhibition of human CYP2A6	17125252
Cytochrome P450 2E1	Ki	=	800.0	nM	6.1	Inhibition of human CYP2E1	17125252
Cytochrome P450 2E1	IC50	=	1500.0	nM	5.82	Inhibition of human CYP2E1 assessed as reduction in specific vivid-blue substrat...	-
Cytochrome P450 2A6	IC50	=	1600.0	nM	5.8	Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc...	-
Cytochrome P450 2C19	Ki	=	7000.0	nM	5.16	Inhibition of human CYP2C19	17125252
Cytochrome P450 3A4	Ki	=	7400.0	nM	5.13	Inhibition of human CYP3A4	17125252
Cytochrome P450 2C19	IC50	=	14000.0	nM	4.85	Inhibition of human CYP2C19 assessed as reduction in specific vivid-blue substra...	-
Cytochrome P450 2C9	Ki	=	14100.0	nM	4.85	Inhibition of human CYP2C9	17125252
Cytochrome P450 3A4	IC50	=	14800.0	nM	4.83	Inhibition of CYP3A4 in human liver microsomes assessed as reduction in enzyme-m...	-
Cytochrome P450 2C9	IC50	=	28200.0	nM	4.55	Inhibition of human CYP2C9 assessed as reduction in specific vivid-blue substrat...	-
Cytochrome P450 2B6	Ki	=	46900.0	nM	4.33	Inhibition of human CYP2B6	17125252
Cytochrome P450 2D6	Ki	=	64500.0	nM	4.19	Inhibition of human CYP2D6	17125252
Cytochrome P450 2B6	IC50	=	93800.0	nM	4.03	Inhibition of human CYP2B6 assessed as reduction in specific vivid-blue substrat...	-

PubMed	DOI	Target Context	# Activities
17125252	10.1021/jm060519r	ADMET	6
17125252	10.1021/jm060519r	Mus musculus	1
17125252	10.1021/jm060519r	Liver microsomes	1
17125252	10.1021/jm060519r	Cytochrome P450 2A6	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