Compound Detail

CHEMBL4163694

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Cl.Cl.NCC#Cc1cnccc1-c1ccco1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4163694
Phase	Preclinical
Structure Type	MOL
InChI Key	DXLWXWLMWIUUCI-UHFFFAOYSA-N
Parent Compound	CHEMBL4300390
Active Moiety	CHEMBL4300390

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

198.2

MW (Da)

1.65

ALogP

HBA

HBD

52.0

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 2A6 CHEMBL5282	IC50	6.25	6.25	560.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	5.85	5.85	1400.0	1
Cytochrome P450 2E1 CHEMBL5281	IC50	5.72	5.72	1900.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.55	5.55	2800.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	5.43	5.43	3700.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.41	5.41	3900.0	1
Cytochrome P450 2B6 CHEMBL4729	IC50	5.3	5.3	5000.0	1
Cytochrome P450 2C8 CHEMBL3721	IC50	5.12	5.12	7500.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.96	4.96	11000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 2A6	IC50	=	560.0	nM	6.25	Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate prein...	29995408
Cytochrome P450 1A2	IC50	=	1400.0	nM	5.85	Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre...	29995408
Cytochrome P450 2E1	IC50	=	1900.0	nM	5.72	Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate ...	29995408
Cytochrome P450 2C9	IC50	=	2800.0	nM	5.55	Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre...	29995408
Cytochrome P450 2C19	IC50	=	3700.0	nM	5.43	Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate pr...	29995408
Cytochrome P450 2D6	IC50	=	3900.0	nM	5.41	Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra...	29995408
Cytochrome P450 2B6	IC50	=	5000.0	nM	5.3	Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei...	29995408
Cytochrome P450 2C8	IC50	=	7500.0	nM	5.12	Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate pr...	29995408
Cytochrome P450 3A4	IC50	=	11000.0	nM	4.96	Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei...	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