Compound Detail

CHEMBL573847

OVALITENONE

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1c(C(=O)/C=C(\O)c2ccc3c(c2)OCO3)ccc2occc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL573847
Name	OVALITENONE
Phase	Preclinical
Structure Type	MOL
InChI Key	UGTDFAIKXQRVER-ZROIWOOFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

338.3

MW (Da)

3.95

ALogP

HBA

HBD

78.1

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 6.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 1A1 CHEMBL2231	IC50	6.55	6.435	280.0	2
Cytochrome P450 1B1 CHEMBL4878	IC50	6.22	6.02	600.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 1A1	IC50	=	280.0	nM	6.55	Inhibition of human CYP1A1 expressed in sacchrosomes using 7-ethoxyresorufin as ...	30448188
Cytochrome P450 1A1	IC50	=	480.0	nM	6.32	Inhibition of human CYP1A1 expressed in human HEK293 cells using 7-ethoxyresoruf...	30448188
Cytochrome P450 1B1	IC50	=	600.0	nM	6.22	Inhibition of human CYP1B1 expressed in sacchrosomes using 7-ethoxyresorufin as ...	30448188
Cytochrome P450 1B1	IC50	=	1500.0	nM	5.82	Inhibition of human CYP1B1 expressed in human HEK293 cells using 7-ethoxyresoruf...	30448188

PubMed	DOI	Target Context	# Activities
30448188	10.1016/j.bmc.2018.11.013	Cytochrome P450 1B1	2
30448188	10.1016/j.bmc.2018.11.013	Cytochrome P450 1A1	2
19515570	10.1016/j.bmc.2009.05.051	Radical scavenging activity	1
19515570	10.1016/j.bmc.2009.05.051	Unchecked	1

Data from ChEMBL 36 via Core Engine