Compound Detail

CHEMBL178938

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CNCc1ccc(-c2cccnc2)o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL178938
Phase	Preclinical
Structure Type	MOL
InChI Key	MDGMPFRIYUFRRX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

188.2

MW (Da)

2.06

ALogP

HBA

HBD

38.1

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 7 meas. best 6.55

IC50 6 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 2A6 CHEMBL5282	Ki	6.55	6.4	280.0	3
Cytochrome P450 2A6 CHEMBL5282	IC50	5.8	5.79	1600.0	2
Cytochrome P450 2C19 CHEMBL3622	Ki	4.82	4.82	15300.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	4.51	4.51	30600.0	1
Cytochrome P450 2C9 CHEMBL3397	Ki	4.42	4.42	38100.0	1
Cytochrome P450 2D6 CHEMBL289	Ki	4.34	4.34	45300.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.12	4.12	76100.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.04	4.04	90600.0	1

Parameter	Value	Units	Species
T1/2	1.1	hr	Homo sapiens
T1/2	1.1	hr	Homo sapiens
t1/2	-	-	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 2A6	Ki	=	280.0	nM	6.55	Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6	15634016
Cytochrome P450 2A6	Ki	=	280.0	nM	6.55	Inhibition of human CYP2A6 expressed in insect cell membranes assessed as reduct...	-
Cytochrome P450 2A6	Ki	=	800.0	nM	6.1	Inhibition of human CYP2A6	17125252
Cytochrome P450 2A6	IC50	=	1600.0	nM	5.8	Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc...	-
Cytochrome P450 2A6	IC50	=	1650.0	nM	5.78	Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for...	-
Cytochrome P450 2C19	Ki	=	15300.0	nM	4.82	Inhibition of human CYP2C19	17125252
Cytochrome P450 2C19	IC50	=	30600.0	nM	4.51	Inhibition of human CYP2C19 assessed as reduction in specific vivid-blue substra...	-
Cytochrome P450 2C9	Ki	=	38100.0	nM	4.42	Inhibition of human CYP2C9	17125252
Cytochrome P450 2D6	Ki	=	45300.0	nM	4.34	Inhibition of human CYP2D6	17125252
Cytochrome P450 2C9	IC50	=	76100.0	nM	4.12	Inhibition of human CYP2C9 assessed as reduction in specific vivid-blue substrat...	-
Cytochrome P450 2D6	IC50	=	90600.0	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
15634016	10.1021/jm049696n	Cytochrome P450 2A6	1
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