Compound Detail

CHEMBL43013

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COc1cc(/C=C/c2ccncc2)cc(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL43013
Phase	Preclinical
Structure Type	MOL
InChI Key	HXJQPOSPRKZPGS-ONEGZZNKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

241.3

MW (Da)

3.27

ALogP

HBA

HBD

31.4

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 1A2 CHEMBL3356	IC50	6.54	6.54	290.0	1
Cytochrome P450 1B1 CHEMBL4878	IC50	6.34	6.34	460.0	1
Cytochrome P450 1A1 CHEMBL2231	IC50	5.96	5.96	1100.0	1
RAW264.7 CHEMBL612557	IC50	5.92	5.92	1200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 1A2	IC50	=	290.0	nM	6.54	Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial mem...	11754588
Cytochrome P450 1B1	IC50	=	460.0	nM	6.34	Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial mem...	11754588
Cytochrome P450 1A1	IC50	=	1100.0	nM	5.96	Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial mem...	11754588
RAW264.7	IC50	=	1200.0	nM	5.92	Inhibitory effect on PGE-2 production in LPS-stimulated RAW264.7 cells	15080988

PubMed	DOI	Target Context	# Activities
11754588	10.1021/jm010298j	ADMET	2
15080988	10.1016/j.bmcl.2004.02.038	RAW264.7	1
11754588	10.1021/jm010298j	Cytochrome P450 1A1	1
11754588	10.1021/jm010298j	Cytochrome P450 1A2	1
11754588	10.1021/jm010298j	Cytochrome P450 1B1	1

Data from ChEMBL 36 via Core Engine