Compound Detail

CHEMBL494409

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CC(=O)Oc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL494409
Phase	Preclinical
Structure Type	MOL
InChI Key	IBHNMRPIQXMOIZ-DFMNHKQFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

508.5

MW (Da)

4.13

ALogP

HBA

HBD

142.5

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	4.91	4.91	12300.0	1
PC-3 CHEMBL390	IC50	4.89	4.89	12900.0	1
MCF7 CHEMBL387	IC50	4.75	4.75	17800.0	1
LNCaP CHEMBL612518	IC50	4.7	4.7	20200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	12300.0	nM	4.91	Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as...	19249204
PC-3	IC50	=	12900.0	nM	4.89	Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay	19249204
MCF7	IC50	=	17800.0	nM	4.75	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	19249204
LNCaP	IC50	=	20200.0	nM	4.7	Antiproliferative activity against human LNCAP cells after 72 hrs by MTT assay	19249204

PubMed	DOI	Target Context	# Activities
19249204	10.1016/j.bmcl.2009.01.104	PC-3	1
19249204	10.1016/j.bmcl.2009.01.104	LNCaP	1
19249204	10.1016/j.bmcl.2009.01.104	MCF7	1
19249204	10.1016/j.bmcl.2009.01.104	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine