Compound Detail

CHEMBL191745

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Clc1ccccc1-c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL191745
Phase	Preclinical
Structure Type	MOL
InChI Key	LAXBNTIAOJWAOP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

188.7

MW (Da)

4.01

ALogP

HBA

HBD

0.0

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 4.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 2A5 CHEMBL4085	IC50	4.89	4.89	13000.0	2
Cytochrome P450 2A6 CHEMBL5282	IC50	4.44	4.44	35974.9	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 2A5	IC50	=	13000.0	nM	4.89	Inhibitory concentration against mouse cytochrome P450 2A5	15658857
Cytochrome P450 2A5	IC50	=	13001.7	nM	4.89	Inhibition of mouse CYP2A5	19110342
Cytochrome P450 2A6	IC50	=	36000.0	nM	4.44	Inhibitory concentration against human cytochrome P450 2A6	15658857
Cytochrome P450 2A6	IC50	=	35974.93	nM	4.44	Inhibition of human CYP2A6	19110342

PubMed	DOI	Target Context	# Activities
15916432	10.1021/jm0489713	Cytochrome P450 1A2	1
15658857	10.1021/jm049536b	Cytochrome P450 2A6	1
15658857	10.1021/jm049536b	Cytochrome P450 2A5	1
15658857	10.1021/jm049536b	ADMET	1
19110342	10.1016/j.ejmech.2008.11.010	Cytochrome P450 2A5	1
19110342	10.1016/j.ejmech.2008.11.010	Cytochrome P450 2A6	1
17629592	10.1016/j.ejmech.2007.05.007	No relevant target	1

Data from ChEMBL 36 via Core Engine