Compound Detail

CHEMBL179669

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Cc1ccsc1-c1cccnc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL179669
Phase	Preclinical
Structure Type	MOL
InChI Key	JIOQSJVEVFADJG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

175.3

MW (Da)

3.12

ALogP

HBA

HBD

12.9

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C10H9NS
MW	175.26
Aromatic Rings	2
Heavy Atoms	12
NP-Likeness	-1.77

Activity Summary

IC50 19 meas. best 6.7

Ki 9 meas. best 7.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 2A6 CHEMBL5282	Ki	7.0	6.84	100.0	3
Cytochrome P450 2A6 CHEMBL5282	IC50	6.7	6.3325	200.0	4
Cytochrome P450 2A5 CHEMBL4085	IC50	6.52	6.52	300.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	6.12	5.52	750.0	3
Cytochrome P450 2B6 CHEMBL4729	Ki	5.72	5.72	1900.0	1
Cytochrome P450 3A4 CHEMBL340	Ki	5.52	5.52	3000.0	1
Cytochrome P450 2E1 CHEMBL5281	Ki	5.46	5.46	3500.0	1
Cytochrome P450 2B6 CHEMBL4729	IC50	5.41	5.41	3900.0	3
Cytochrome P450 2E1 CHEMBL5281	IC50	5.16	5.16	6900.0	2
Cytochrome P450 2C19 CHEMBL3622	Ki	5.0	5.0	10100.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	4.7	4.7	20100.0	2
Cytochrome P450 2C9 CHEMBL3397	Ki	4.33	4.33	46600.0	1
Cytochrome P450 2D6 CHEMBL289	Ki	4.32	4.32	48000.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.03	4.025	92500.0	2
Cytochrome P450 2C9 CHEMBL3397	IC50	4.03	4.03	93100.0	2

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.6833	hr	Mus musculus
T1/2	0.5333	hr	Homo sapiens
T1/2	0.205	hr	Homo sapiens
T1/2	0.5333	hr	Homo sapiens
T1/2	0.6833	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 2A6	Ki	=	100.0	nM	7.0	Inhibition of human CYP2A6 expressed in insect cell membranes assessed as reduct...	-
Cytochrome P450 2A6	Ki	=	100.0	nM	7.0	Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6	15634016
Cytochrome P450 2A6	IC50	=	200.0	nM	6.7	Inhibition Assay: To gain insight into the selectivity of the synthetic compound...	-
Cytochrome P450 2A5	IC50	=	300.0	nM	6.52	Inhibition of mouse CYP2A5 (unknown origin)	-
Cytochrome P450 2A6	Ki	=	300.0	nM	6.52	Inhibition of human CYP2A6	17125252
Cytochrome P450 2A6	IC50	=	620.0	nM	6.21	Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc...	-
Cytochrome P450 2A6	IC50	=	622.0	nM	6.21	Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for...	-
Cytochrome P450 2A6	IC50	=	620.0	nM	6.21	Inhibitory concentration value against human cytochrome P-450 2A6	15634016
Cytochrome P450 3A4	IC50	=	750.0	nM	6.12	Inhibition of CYP3A4 in human liver microsomes assessed as reduction in enzyme-m...	-
Cytochrome P450 2B6	Ki	=	1900.0	nM	5.72	Inhibition of human CYP2B6	17125252
Cytochrome P450 3A4	Ki	=	3000.0	nM	5.52	Inhibition of human CYP3A4	17125252
Cytochrome P450 2E1	Ki	=	3500.0	nM	5.46	Inhibition of human CYP2E1	17125252
Cytochrome P450 2B6	IC50	=	3900.0	nM	5.41	Inhibitory concentration value against human cytochrome P-450 2B6	15634016
Cytochrome P450 2B6	IC50	=	3900.0	nM	5.41	Inhibition Assay: To gain insight into the selectivity of the synthetic compound...	-
Cytochrome P450 2B6	IC50	=	3900.0	nM	5.41	Inhibition of human CYP2B6 assessed as reduction in specific vivid-blue substrat...	-
Cytochrome P450 3A4	IC50	=	6000.0	nM	5.22	Inhibitory concentration value against human cytochrome P-450 3A4	15634016
Cytochrome P450 3A4	IC50	=	5990.0	nM	5.22	Inhibition Assay (Testosterone Hydroxylase): To gain insight into the selectivit...	-
Cytochrome P450 2E1	IC50	=	6900.0	nM	5.16	Inhibitory concentration value against human cytochrome P-450 2E1	15634016
Cytochrome P450 2E1	IC50	=	6900.0	nM	5.16	Inhibition of human CYP2E1 assessed as reduction in specific vivid-blue substrat...	-
Cytochrome P450 2C19	Ki	=	10100.0	nM	5.0	Inhibition of human CYP2C19	17125252

Literature References

PubMed	DOI	Target Context	# Activities
15634016	10.1021/jm049696n	ADMET	6
17125252	10.1021/jm060519r	ADMET	6
17125252	10.1021/jm060519r	Cytochrome P450 2A6	2
15634016	10.1021/jm049696n	Cytochrome P450 2A6	2
15634016	10.1021/jm049696n	Cytochrome P450 3A4	1
15634016	10.1021/jm049696n	Cytochrome P450 2E1	1
15634016	10.1021/jm049696n	Cytochrome P450 2B6	1
15634016	10.1021/jm049696n	Cytochrome P450 2C9	1
15634016	10.1021/jm049696n	Cytochrome P450 2C19	1
15634016	10.1021/jm049696n	Cytochrome P450 2D6	1
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