Compound Detail

CHEMBL4060662

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CCC=C(/C(C)=C/c1ccc(OC)c(O)c1)c1cc(OC)c(OC)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4060662
Phase	Preclinical
Structure Type	MOL
InChI Key	WXKMSFAUKHHHLN-XMNLWYBGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

384.5

MW (Da)

5.32

ALogP

HBA

HBD

57.1

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.7	5.7	2020.0	1
HeLa CHEMBL399	IC50	5.5	5.5	3125.0	1
PC-3 CHEMBL390	IC50	5.37	5.37	4230.0	1
A2780 CHEMBL614004	IC50	5.28	5.28	5294.0	1
MCF7 CHEMBL387	IC50	5.08	5.08	8245.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	2020.0	nM	5.7	Antiproliferative activity against human A549 cells after 48 hrs by MTT assay	28404525
HeLa	IC50	=	3125.0	nM	5.5	Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay	28404525
PC-3	IC50	=	4230.0	nM	5.37	Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay	28404525
A2780	IC50	=	5294.0	nM	5.28	Antiproliferative activity against human A2780 cells after 48 hrs by MTT assay	28404525
MCF7	IC50	=	8245.0	nM	5.08	Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay	28404525

PubMed	DOI	Target Context	# Activities
28404525	10.1016/j.bmc.2017.03.066	A549	1
28404525	10.1016/j.bmc.2017.03.066	HeLa	1
28404525	10.1016/j.bmc.2017.03.066	PC-3	1
28404525	10.1016/j.bmc.2017.03.066	MCF7	1
28404525	10.1016/j.bmc.2017.03.066	A2780	1

Data from ChEMBL 36 via Core Engine