Compound Detail

CHEMBL4165249

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CCCc1ccncc1-c1ccc(CN)s1.Cl.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4165249
Phase	Preclinical
Structure Type	MOL
InChI Key	IRSPKLHDNRKDAA-UHFFFAOYSA-N
Parent Compound	CHEMBL4301626
Active Moiety	CHEMBL4301626

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

232.3

MW (Da)

3.22

ALogP

HBA

HBD

38.9

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 7.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 2A6 CHEMBL5282	IC50	7.38	7.38	42.0	1
Cytochrome P450 2B6 CHEMBL4729	IC50	7.06	7.06	87.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	6.72	6.72	190.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	5.96	5.96	1100.0	1
Cytochrome P450 2E1 CHEMBL5281	IC50	5.82	5.82	1500.0	1
Cytochrome P450 2C8 CHEMBL3721	IC50	5.66	5.66	2200.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.57	5.57	2700.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.37	5.37	4300.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.07	5.07	8500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 2A6	IC50	=	42.0	nM	7.38	Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate prein...	29995408
Cytochrome P450 2B6	IC50	=	87.0	nM	7.06	Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei...	29995408
Cytochrome P450 1A2	IC50	=	190.0	nM	6.72	Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre...	29995408
Cytochrome P450 2C19	IC50	=	1100.0	nM	5.96	Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate pr...	29995408
Cytochrome P450 2E1	IC50	=	1500.0	nM	5.82	Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate ...	29995408
Cytochrome P450 2C8	IC50	=	2200.0	nM	5.66	Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate pr...	29995408
Cytochrome P450 2D6	IC50	=	2700.0	nM	5.57	Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra...	29995408
Cytochrome P450 3A4	IC50	=	4300.0	nM	5.37	Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei...	29995408
Cytochrome P450 2C9	IC50	=	8500.0	nM	5.07	Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre...	29995408

PubMed	DOI	Target Context	# Activities
29995408	10.1021/acs.jmedchem.8b00084	Unchecked	8
29995408	10.1021/acs.jmedchem.8b00084	Cytochrome P450 2A6	1
29995408	10.1021/acs.jmedchem.8b00084	Cytochrome P450 1A2	1
29995408	10.1021/acs.jmedchem.8b00084	Cytochrome P450 2B6	1
29995408	10.1021/acs.jmedchem.8b00084	Cytochrome P450 2C8	1
29995408	10.1021/acs.jmedchem.8b00084	Cytochrome P450 2C9	1
29995408	10.1021/acs.jmedchem.8b00084	Cytochrome P450 2C19	1
29995408	10.1021/acs.jmedchem.8b00084	Cytochrome P450 2D6	1
29995408	10.1021/acs.jmedchem.8b00084	Cytochrome P450 2E1	1
29995408	10.1021/acs.jmedchem.8b00084	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine