Compound Detail

CHEMBL178780

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c1ccc(Cn2cnc(-c3cccnc3)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL178780
Phase	Preclinical
Structure Type	MOL
InChI Key	CWPOROUIZKNJHY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

235.3

MW (Da)

2.99

ALogP

HBA

HBD

30.7

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H13N3
MW	235.29
Aromatic Rings	3
Heavy Atoms	18
NP-Likeness	-1.49

Activity Summary

IC50 15 meas. best 6.24

Ki 2 meas. best 6.64

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 2A6 CHEMBL5282	Ki	6.64	6.64	230.0	2
Cytochrome P450 2E1 CHEMBL5281	IC50	6.24	6.24	580.0	2
Cytochrome P450 2A6 CHEMBL5282	IC50	5.86	5.8567	1390.0	3
Cytochrome P450 2B6 CHEMBL4729	IC50	5.28	5.28	5300.0	2
Cytochrome P450 2C19 CHEMBL3622	IC50	4.92	4.92	12100.0	2
Cytochrome P450 2C9 CHEMBL3397	IC50	4.57	4.57	26900.0	2
Cytochrome P450 2D6 CHEMBL289	IC50	4.44	4.44	36300.0	2
Cytochrome P450 3A4 CHEMBL340	IC50	4.12	4.12	75100.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 2A6	Ki	=	230.0	nM	6.64	Inhibition of human CYP2A6 expressed in insect cell membranes assessed as reduct...	-
Cytochrome P450 2A6	Ki	=	230.0	nM	6.64	Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6	15634016
Cytochrome P450 2E1	IC50	=	580.0	nM	6.24	Inhibition of human CYP2E1 assessed as reduction in specific vivid-blue substrat...	-
Cytochrome P450 2E1	IC50	=	580.0	nM	6.24	Inhibitory concentration value against human cytochrome P-450 2E1	15634016
Cytochrome P450 2A6	IC50	=	1390.0	nM	5.86	Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc...	-
Cytochrome P450 2A6	IC50	=	1390.0	nM	5.86	Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for...	-
Cytochrome P450 2A6	IC50	=	1400.0	nM	5.85	Inhibitory concentration value against human cytochrome P-450 2A6	15634016
Cytochrome P450 2B6	IC50	=	5300.0	nM	5.28	Inhibitory concentration value against human cytochrome P-450 2B6	15634016
Cytochrome P450 2B6	IC50	=	5300.0	nM	5.28	Inhibition of human CYP2B6 assessed as reduction in specific vivid-blue substrat...	-
Cytochrome P450 2C19	IC50	=	12100.0	nM	4.92	Inhibitory concentration value against human cytochrome P-450 2C19	15634016
Cytochrome P450 2C19	IC50	=	12100.0	nM	4.92	Inhibition of human CYP2C19 assessed as reduction in specific vivid-blue substra...	-
Cytochrome P450 2C9	IC50	=	26900.0	nM	4.57	Inhibitory concentration against human cytochrome P-450 2C9	15634016
Cytochrome P450 2C9	IC50	=	26900.0	nM	4.57	Inhibition of human CYP2C9 assessed as reduction in specific vivid-blue substrat...	-
Cytochrome P450 2D6	IC50	=	36300.0	nM	4.44	Inhibitory concentration value against human cytochrome P-450 2D6	15634016
Cytochrome P450 2D6	IC50	=	36300.0	nM	4.44	Inhibition of human CYP2D6 assessed as reduction in specific vivid-blue substrat...	-
Cytochrome P450 3A4	IC50	=	75100.0	nM	4.12	Inhibitory concentration value against human cytochrome P-450 3A4	15634016
Cytochrome P450 3A4	IC50	=	75100.0	nM	4.12	Inhibition of CYP3A4 in human liver microsomes assessed as reduction in enzyme-m...	-

Literature References

PubMed	DOI	Target Context	# Activities
15634016	10.1021/jm049696n	ADMET	6
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

Data from ChEMBL 36 via Core Engine