Compound Detail

CHEMBL410355

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Cc1csc(-c2cccnc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL410355
Phase	Preclinical
Structure Type	MOL
InChI Key	MOUXQYCTQDNCAQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

176.2

MW (Da)

2.51

ALogP

HBA

HBD

25.8

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 5.39

IC50 1 meas. best 5.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 2A6 CHEMBL5282	Ki	5.39	5.39	4100.0	1
Cytochrome P450 2A6 CHEMBL5282	IC50	5.09	5.09	8200.0	1
Cytochrome P450 2E1 CHEMBL5281	Ki	5.02	5.02	9600.0	1
Cytochrome P450 3A4 CHEMBL340	Ki	4.64	4.64	22900.0	1
Cytochrome P450 2B6 CHEMBL4729	Ki	4.36	4.36	43500.0	1
Cytochrome P450 2C9 CHEMBL3397	Ki	4.29	4.29	51500.0	1

Parameter	Value	Units	Species
T1/2	0.8167	hr	Mus musculus
T1/2	0.6	hr	Homo sapiens
t1/2	-	-	Homo sapiens
t1/2	-	-	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 2A6	Ki	=	4100.0	nM	5.39	Inhibition of human CYP2A6	17125252
Cytochrome P450 2A6	IC50	=	8200.0	nM	5.09	Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc...	-
Cytochrome P450 2E1	Ki	=	9600.0	nM	5.02	Inhibition of human CYP2E1	17125252
Cytochrome P450 3A4	Ki	=	22900.0	nM	4.64	Inhibition of human CYP3A4	17125252
Cytochrome P450 2B6	Ki	=	43500.0	nM	4.36	Inhibition of human CYP2B6	17125252
Cytochrome P450 2C9	Ki	=	51500.0	nM	4.29	Inhibition of human CYP2C9	17125252

PubMed	DOI	Target Context	# Activities
17125252	10.1021/jm060519r	ADMET	6
23357308	10.1016/j.ejmech.2012.12.050	Talaromyces marneffei	1
23357308	10.1016/j.ejmech.2012.12.050	Staphylococcus aureus	1
23357308	10.1016/j.ejmech.2012.12.050	Neisseria gonorrhoeae	1
23357308	10.1016/j.ejmech.2012.12.050	Proteus vulgaris	1
23357308	10.1016/j.ejmech.2012.12.050	Klebsiella pneumoniae	1
23357308	10.1016/j.ejmech.2012.12.050	Shigella flexneri	1
23357308	10.1016/j.ejmech.2012.12.050	Pseudomonas aeruginosa	1
23357308	10.1016/j.ejmech.2012.12.050	Aspergillus fumigatus	1
23357308	10.1016/j.ejmech.2012.12.050	Aspergillus clavatus	1
23357308	10.1016/j.ejmech.2012.12.050	Candida albicans	1
23357308	10.1016/j.ejmech.2012.12.050	Geotrichum candidum	1
17125252	10.1021/jm060519r	Mus musculus	1
17125252	10.1021/jm060519r	Cytochrome P450 2B6	1
17125252	10.1021/jm060519r	Cytochrome P450 2D6	1
17125252	10.1021/jm060519r	Cytochrome P450 2C19	1
17125252	10.1021/jm060519r	Cytochrome P450 2C9	1
17125252	10.1021/jm060519r	Cytochrome P450 2E1	1
17125252	10.1021/jm060519r	Cytochrome P450 3A4	1
17125252	10.1021/jm060519r	Cytochrome P450 2A6	1

Data from ChEMBL 36 via Core Engine