Compound Detail

CHEMBL252869

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COc1cc(O)c(C(=O)/C=C/c2ccccc2Cl)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL252869
Phase	Preclinical
Structure Type	MOL
InChI Key	YZXFAXZRQRCABV-BQYQJAHWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

318.8

MW (Da)

3.96

ALogP

HBA

HBD

55.8

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 5.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	5.55	5.415	2820.0	2
MCF7 CHEMBL387	IC50	4.6	4.6	25000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	2820.0	nM	5.55	Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accu...	22112540
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	5270.0	nM	5.28	Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation...	22112540
MCF7	IC50	=	25000.0	nM	4.6	Cytotoxicity against human MCF7 cells expressing antioxidant response element as...	22239485

PubMed	DOI	Target Context	# Activities
22239485	10.1021/jm2016073	MCF7	11
22239485	10.1021/jm2016073	Nuclear factor erythroid 2-related factor 2	6
26188621	10.1016/j.ejmech.2015.06.052	Trichophyton rubrum	3
22112540	10.1016/j.bmc.2011.10.074	Broad substrate specificity ATP-binding cassette transporter ABCG2	2
17112640	10.1016/j.ejmech.2006.09.019	Trichophyton rubrum	1
18293907	10.1021/jm0708331	K562	1
22112540	10.1016/j.bmc.2011.10.074	ATP-dependent translocase ABCB1	1
22112540	10.1016/j.bmc.2011.10.074	Multidrug resistance-associated protein 1	1

Data from ChEMBL 36 via Core Engine