Compound Detail

CHEMBL4164113

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Cl.Cl.NCC#Cc1cnccc1-c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4164113
Phase	Preclinical
Structure Type	MOL
InChI Key	WCLMFPHUQXVXGR-UHFFFAOYSA-N
Parent Compound	CHEMBL4302439
Active Moiety	CHEMBL4302439

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

208.3

MW (Da)

2.06

ALogP

HBA

HBD

38.9

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 2A6 CHEMBL5282	IC50	6.89	6.89	130.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.52	5.52	3000.0	1
Cytochrome P450 2B6 CHEMBL4729	IC50	5.52	5.52	3000.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.3	5.3	5000.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	5.1	5.1	8000.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	4.92	4.92	12000.0	1
Cytochrome P450 2C8 CHEMBL3721	IC50	4.85	4.85	14000.0	1
Cytochrome P450 2E1 CHEMBL5281	IC50	4.82	4.82	15000.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.41	4.41	39000.0	1

Parameter	Value	Units	Species
T1/2	0.8	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 2A6	IC50	=	130.0	nM	6.89	Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate prein...	29995408
Cytochrome P450 2B6	IC50	=	3000.0	nM	5.52	Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei...	29995408
Cytochrome P450 2C9	IC50	=	3000.0	nM	5.52	Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre...	29995408
Cytochrome P450 2D6	IC50	=	5000.0	nM	5.3	Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra...	29995408
Cytochrome P450 1A2	IC50	=	8000.0	nM	5.1	Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre...	29995408
Cytochrome P450 2C19	IC50	=	12000.0	nM	4.92	Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate pr...	29995408
Cytochrome P450 2C8	IC50	=	14000.0	nM	4.85	Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate pr...	29995408
Cytochrome P450 2E1	IC50	=	15000.0	nM	4.82	Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate ...	29995408
Cytochrome P450 3A4	IC50	=	39000.0	nM	4.41	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
29995408	10.1021/acs.jmedchem.8b00084	ADMET	1

Data from ChEMBL 36 via Core Engine