Compound Detail

CHEMBL2420082

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COc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2420082
Phase	Preclinical
Structure Type	MOL
InChI Key	VWTRBKIMTDCGDL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

302.3

MW (Da)

4.62

ALogP

HBA

HBD

39.4

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 9 meas. best 8.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 1B1 CHEMBL4878	IC50	8.14	8.14	7.3	1
Cytochrome P450 1A1 CHEMBL2231	IC50	7.51	7.51	30.9	1
Cytochrome P450 1A2 CHEMBL3356	IC50	7.01	7.01	98.2	1
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	5.89	5.89	1280.0	2
No relevant target CHEMBL2362975	IC50	5.37	5.37	4270.0	1
Multidrug resistance-associated protein 1 CHEMBL3004	IC50	5.01	5.01	9860.0	1
Xanthine dehydrogenase/oxidase CHEMBL3649	IC50	4.72	4.72	18900.0	1
ATP-dependent translocase ABCB1 CHEMBL4302	IC50	4.71	4.71	19700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 1B1	IC50	=	7.3	nM	8.14	Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in p...	31830634
Cytochrome P450 1A1	IC50	=	30.9	nM	7.51	Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in p...	31830634
Cytochrome P450 1A2	IC50	=	98.2	nM	7.01	Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in p...	31830634
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	1290.0	nM	5.89	Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of ph...	23851114
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	1280.0	nM	5.89	Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Ho...	23851114
No relevant target	IC50	=	4270.0	nM	5.37	Antioxidant activity assessed as DPPH radical scavenging activity shaken for 1 m...	30931089
Multidrug resistance-associated protein 1	IC50	=	9860.0	nM	5.01	Inhibition of MRP1 (unknown origin) expressed in human 2008 cells assessed as ca...	23851114
Xanthine dehydrogenase/oxidase	IC50	=	18900.0	nM	4.72	Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincuba...	30931089
ATP-dependent translocase ABCB1	IC50	=	19700.0	nM	4.71	Inhibition of p-glycoprotein (unknown origin) expressed in human A2780Adr cells ...	23851114

PubMed	DOI	Target Context	# Activities
28117203	10.1016/j.bmcl.2017.01.020	Carboxylic ester hydrolase	6
513072	10.1021/jm00196a018	ADMET	4
23851114	10.1016/j.ejmech.2013.06.035	Broad substrate specificity ATP-binding cassette transporter ABCG2	2
31830634	10.1016/j.ejmech.2019.111938	Unchecked	2
23851114	10.1016/j.ejmech.2013.06.035	ATP-dependent translocase ABCB1	1
23851114	10.1016/j.ejmech.2013.06.035	Multidrug resistance-associated protein 1	1
30553624	10.1016/j.bmc.2018.11.045	Cytochrome P450 1B1	1
30553624	10.1016/j.bmc.2018.11.045	Cytochrome P450 1A1	1
30553624	10.1016/j.bmc.2018.11.045	Cytochrome P450 1A2	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

Data from ChEMBL 36 via Core Engine