Compound Detail

CHEMBL361608

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O=c1cc(-c2ccccc2F)oc2c1ccc1ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL361608
Phase	Preclinical
Structure Type	MOL
InChI Key	PBCBXDLSTLVGDE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

290.3

MW (Da)

4.75

ALogP

HBA

HBD

30.2

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carboxylic ester hydrolase CHEMBL4105977	IC50	8.49	8.49	3.2	1
Cytochrome P450 1B1 CHEMBL4878	IC50	8.48	8.48	3.3	1
Cytochrome P450 1A1 CHEMBL2231	IC50	7.91	7.91	12.2	1
Cytochrome P450 1A2 CHEMBL3356	IC50	7.75	7.75	18.0	1
No relevant target CHEMBL2362975	IC50	5.33	5.33	4730.0	1
Xanthine dehydrogenase/oxidase CHEMBL3649	IC50	5.31	5.31	4940.0	1
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	5.07	5.07	8590.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carboxylic ester hydrolase	IC50	=	3.22	nM	8.49	Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as su...	28117203
Cytochrome P450 1B1	IC50	=	3.3	nM	8.48	Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in p...	31830634
Cytochrome P450 1A1	IC50	=	12.2	nM	7.91	Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in p...	31830634
Cytochrome P450 1A2	IC50	=	18.0	nM	7.75	Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in p...	31830634
No relevant target	IC50	=	4730.0	nM	5.33	Antioxidant activity assessed as DPPH radical scavenging activity shaken for 1 m...	30931089
Xanthine dehydrogenase/oxidase	IC50	=	4940.0	nM	5.31	Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincuba...	30931089
DNA-dependent protein kinase catalytic subunit	IC50	=	8590.0	nM	5.07	Inhibition of DNA dependent protein kinase isolated from HeLa cells	15658870

PubMed	DOI	Target Context	# Activities
28117203	10.1016/j.bmcl.2017.01.020	Carboxylic ester hydrolase	6
30931089	10.1039/C8MD00512E	Mus musculus	3
31830634	10.1016/j.ejmech.2019.111938	Unchecked	2
15658870	10.1021/jm049526a	DNA-dependent protein kinase catalytic subunit	1
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
30931089	10.1039/C8MD00512E	Xanthine dehydrogenase/oxidase	1
30931089	10.1039/C8MD00512E	No relevant target	1
30931089	10.1039/C8MD00512E	ADMET	1

Data from ChEMBL 36 via Core Engine