Compound Detail

CHEMBL276334

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Clc1ccc(-c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL276334
Phase	Preclinical
Structure Type	MOL
InChI Key	FPWNLURCHDRMHC-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

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	4.82	13001.7	2
Cytochrome P450 1A2 CHEMBL3356	IC50	4.31	4.31	49000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 2A5	IC50	=	13001.7	nM	4.89	Inhibition of mouse CYP2A5	19110342
Cytochrome P450 2A5	IC50	=	18000.0	nM	4.75	Inhibitory concentration against mouse cytochrome P450 2A5	15658857
Cytochrome P450 1A2	IC50	=	49000.0	nM	4.31	Inhibitory concentration against recombinant human cytochrome P450 1A2	15916432

PubMed	DOI	Target Context	# Activities
11909732	10.1016/s0960-894x(02)00086-0	No relevant target	1
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
21344906	10.1021/jm101356p	No relevant target	1

Data from ChEMBL 36 via Core Engine