Compound Detail

CHEMBL248499

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Oc1ccc(-c2ccc3cc(O)ccc3c2)c(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL248499
Phase	Preclinical
Structure Type	MOL
InChI Key	BXZJBSHLEZAMOP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

252.3

MW (Da)

3.62

ALogP

HBA

HBD

60.7

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosinase CHEMBL3318	IC50	7.47	7.47	34.0	1
MCF7 CHEMBL387	IC50	4.58	4.58	26300.0	1
MDA-MB-231 CHEMBL400	IC50	4.32	4.32	48200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosinase	IC50	=	34.0	nM	7.47	Inhibition of mushroom tyrosinase	17064896
MCF7	IC50	=	26300.0	nM	4.58	Anticancer activity against human MCF7 cells assessed as cell growth inhibition ...	32485531
MDA-MB-231	IC50	=	48200.0	nM	4.32	Anticancer activity against human MDA-MB-231 cells assessed as cell growth inhib...	32485531

PubMed	DOI	Target Context	# Activities
23735745	10.1016/j.bmcl.2013.05.010	Molecular identity unknown	3
23735745	10.1016/j.bmcl.2013.05.010	Unchecked	2
17064896	10.1016/j.bmcl.2006.10.025	Tyrosinase	1
23735745	10.1016/j.bmcl.2013.05.010	Heart	1
32485531	10.1016/j.ejmech.2020.112356	ADMET	1
32485531	10.1016/j.ejmech.2020.112356	MCF7	1
32485531	10.1016/j.ejmech.2020.112356	MDA-MB-231	1
32485531	10.1016/j.ejmech.2020.112356	MCF-10A	1
32485531	10.1016/j.ejmech.2020.112356	Unchecked	1

Data from ChEMBL 36 via Core Engine