Compound Detail

CHEMBL4161819

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CCc1ccncc1-c1ccc(CN)s1.Cl.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4161819
Phase	Preclinical
Structure Type	MOL
InChI Key	NJQCWEINBOSPQA-UHFFFAOYSA-N
Parent Compound	CHEMBL4301348
Active Moiety	CHEMBL4301348

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

218.3

MW (Da)

2.83

ALogP

HBA

HBD

38.9

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 2A6 CHEMBL5282	IC50	7.77	7.77	17.0	1
Cytochrome P450 2B6 CHEMBL4729	IC50	7.03	7.03	93.0	1
Cytochrome P450 2E1 CHEMBL5281	IC50	6.64	6.64	230.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	6.08	6.08	840.0	1
Cytochrome P450 2C8 CHEMBL3721	IC50	5.82	5.82	1500.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	5.4	5.4	4000.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.35	5.35	4500.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.89	4.89	13000.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.8	4.8	16000.0	1

Parameter	Value	Units	Species
T1/2	0.6667	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 2A6	IC50	=	17.0	nM	7.77	Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate prein...	29995408
Cytochrome P450 2B6	IC50	=	93.0	nM	7.03	Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei...	29995408
Cytochrome P450 2E1	IC50	=	230.0	nM	6.64	Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate ...	29995408
Cytochrome P450 2C19	IC50	=	840.0	nM	6.08	Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate pr...	29995408
Cytochrome P450 2C8	IC50	=	1500.0	nM	5.82	Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate pr...	29995408
Cytochrome P450 1A2	IC50	=	4000.0	nM	5.4	Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre...	29995408
Cytochrome P450 2D6	IC50	=	4500.0	nM	5.35	Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra...	29995408
Cytochrome P450 3A4	IC50	=	13000.0	nM	4.89	Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei...	29995408
Cytochrome P450 2C9	IC50	=	16000.0	nM	4.8	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
29995408	10.1021/acs.jmedchem.8b00084	ADMET	1

Data from ChEMBL 36 via Core Engine