Compound Detail

CHEMBL4164142

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Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2cccnc2)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4164142
Phase	Preclinical
Structure Type	MOL
InChI Key	NRGDYMQEWRNYAO-UHFFFAOYSA-N
Parent Compound	CHEMBL4300698
Active Moiety	CHEMBL4300698

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

267.4

MW (Da)

3.33

ALogP

HBA

HBD

51.8

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 2A6 CHEMBL5282	IC50	6.34	6.34	460.0	1
Cytochrome P450 2B6 CHEMBL4729	IC50	5.92	5.92	1200.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	5.8	5.8	1600.0	1
Cytochrome P450 2C8 CHEMBL3721	IC50	5.52	5.52	3000.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	5.04	5.04	9100.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.8	4.8	16000.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.64	4.64	23000.0	1
Cytochrome P450 2E1 CHEMBL5281	IC50	4.43	4.43	37000.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.38	4.38	42000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 2A6	IC50	=	460.0	nM	6.34	Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate prein...	29995408
Cytochrome P450 2B6	IC50	=	1200.0	nM	5.92	Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei...	29995408
Cytochrome P450 1A2	IC50	=	1600.0	nM	5.8	Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre...	29995408
Cytochrome P450 2C8	IC50	=	3000.0	nM	5.52	Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate pr...	29995408
Cytochrome P450 2C19	IC50	=	9100.0	nM	5.04	Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate pr...	29995408
Cytochrome P450 2D6	IC50	=	16000.0	nM	4.8	Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra...	29995408
Cytochrome P450 2C9	IC50	=	23000.0	nM	4.64	Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre...	29995408
Cytochrome P450 2E1	IC50	=	37000.0	nM	4.43	Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate ...	29995408
Cytochrome P450 3A4	IC50	=	42000.0	nM	4.38	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