Compound Detail

CHEMBL4062213

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O=c1cc(-c2ccc(F)c(F)c2)oc2c1ccc1ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4062213
Phase	Preclinical
Structure Type	MOL
InChI Key	GDJVNCKAHVJNHJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

308.3

MW (Da)

4.89

ALogP

HBA

HBD

30.2

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 1B1 CHEMBL4878	IC50	8.25	8.25	5.6	1
Cytochrome P450 1A1 CHEMBL2231	IC50	7.93	7.93	11.8	1
Carboxylic ester hydrolase CHEMBL4105977	IC50	7.85	7.85	14.1	1
Cytochrome P450 1A2 CHEMBL3356	IC50	7.54	7.54	28.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 1B1	IC50	=	5.6	nM	8.25	Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in p...	31830634
Cytochrome P450 1A1	IC50	=	11.8	nM	7.93	Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in p...	31830634
Carboxylic ester hydrolase	IC50	=	14.08	nM	7.85	Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as su...	28117203
Cytochrome P450 1A2	IC50	=	28.6	nM	7.54	Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in p...	31830634

PubMed	DOI	Target Context	# Activities
28117203	10.1016/j.bmcl.2017.01.020	Carboxylic ester hydrolase	6
31830634	10.1016/j.ejmech.2019.111938	Unchecked	2
31830634	10.1016/j.ejmech.2019.111938	Cytochrome P450 1B1	1
31830634	10.1016/j.ejmech.2019.111938	Cytochrome P450 1A1	1
31830634	10.1016/j.ejmech.2019.111938	Cytochrome P450 1A2	1

Data from ChEMBL 36 via Core Engine