Compound Detail

CHEMBL214784

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SCc1ccc(-c2cccnc2)o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL214784
Phase	Preclinical
Structure Type	MOL
InChI Key	GLMNDKCXHHOKIQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

191.2

MW (Da)

2.77

ALogP

HBA

HBD

26.0

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.05

Ki 6 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 2E1 CHEMBL5281	Ki	7.3	7.3	50.0	1
Cytochrome P450 2E1 CHEMBL5281	IC50	7.05	7.05	90.0	1
Cytochrome P450 2C19 CHEMBL3622	Ki	6.7	6.7	200.0	1
Cytochrome P450 2C9 CHEMBL3397	Ki	6.4	6.4	400.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	6.36	6.36	440.0	1
Cytochrome P450 2D6 CHEMBL289	Ki	6.16	6.16	700.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	6.14	6.14	730.0	1
Cytochrome P450 2B6 CHEMBL4729	Ki	5.96	5.96	1100.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.89	5.89	1300.0	1
Cytochrome P450 2B6 CHEMBL4729	IC50	5.66	5.66	2200.0	1
Cytochrome P450 3A4 CHEMBL340	Ki	5.51	5.51	3100.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.21	5.21	6100.0	1

Parameter	Value	Units	Species
T1/2	1.75	hr	Mus musculus
T1/2	1.983	hr	Homo sapiens
T1/2	0.2283	hr	Homo sapiens
T1/2	1.983	hr	Homo sapiens
T1/2	1.75	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 2E1	Ki	=	50.0	nM	7.3	Inhibition of human CYP2E1	17125252
Cytochrome P450 2E1	IC50	=	90.0	nM	7.05	Inhibition of human CYP2E1 assessed as reduction in specific vivid-blue substrat...	-
Cytochrome P450 2C19	Ki	=	200.0	nM	6.7	Inhibition of human CYP2C19	17125252
Cytochrome P450 2C9	Ki	=	400.0	nM	6.4	Inhibition of human CYP2C9	17125252
Cytochrome P450 2C19	IC50	=	440.0	nM	6.36	Inhibition of human CYP2C19 assessed as reduction in specific vivid-blue substra...	-
Cytochrome P450 2D6	Ki	=	700.0	nM	6.16	Inhibition of human CYP2D6	17125252
Cytochrome P450 2C9	IC50	=	730.0	nM	6.14	Inhibition of human CYP2C9 assessed as reduction in specific vivid-blue substrat...	-
Cytochrome P450 2B6	Ki	=	1100.0	nM	5.96	Inhibition of human CYP2B6	17125252
Cytochrome P450 2D6	IC50	=	1300.0	nM	5.89	Inhibition of human CYP2D6 assessed as reduction in specific vivid-blue substrat...	-
Cytochrome P450 2B6	IC50	=	2200.0	nM	5.66	Inhibition of human CYP2B6 assessed as reduction in specific vivid-blue substrat...	-
Cytochrome P450 3A4	Ki	=	3100.0	nM	5.51	Inhibition of human CYP3A4	17125252
Cytochrome P450 3A4	IC50	=	6100.0	nM	5.21	Inhibition of CYP3A4 in human liver microsomes assessed as reduction in enzyme-m...	-

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