Compound Detail

CHEMBL4171558

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Cl.Cl.NCC#Cc1cccnc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4171558
Phase	Preclinical
Structure Type	MOL
InChI Key	LQWCMVSWOWMABB-UHFFFAOYSA-N
Parent Compound	CHEMBL360541
Active Moiety	CHEMBL360541

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

132.2

MW (Da)

0.39

ALogP

HBA

HBD

38.9

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 2A6 CHEMBL5282	IC50	6.8	6.8	160.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.4	5.4	4000.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	5.27	5.27	5400.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.21	5.21	6100.0	1
Cytochrome P450 2C8 CHEMBL3721	IC50	5.19	5.19	6400.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	5.12	5.12	7600.0	1
Cytochrome P450 2E1 CHEMBL5281	IC50	4.72	4.72	19000.0	1
Cytochrome P450 2B6 CHEMBL4729	IC50	4.66	4.66	22000.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.52	4.52	30000.0	1

Parameter	Value	Units	Species
T1/2	2.0	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 2A6	IC50	=	160.0	nM	6.8	Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate prein...	29995408
Cytochrome P450 3A4	IC50	=	4000.0	nM	5.4	Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei...	29995408
Cytochrome P450 1A2	IC50	=	5400.0	nM	5.27	Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre...	29995408
Cytochrome P450 2D6	IC50	=	6100.0	nM	5.21	Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra...	29995408
Cytochrome P450 2C8	IC50	=	6400.0	nM	5.19	Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate pr...	29995408
Cytochrome P450 2C19	IC50	=	7600.0	nM	5.12	Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate pr...	29995408
Cytochrome P450 2E1	IC50	=	19000.0	nM	4.72	Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate ...	29995408
Cytochrome P450 2B6	IC50	=	22000.0	nM	4.66	Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei...	29995408
Cytochrome P450 2C9	IC50	=	30000.0	nM	4.52	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