Compound Detail

CHEMBL4202748

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CCC(=O)O[C@H]1C2=CC(=O)C(OC)=C(OC)[C@]23c2c(cc(OC)c(OC)c2OC)C[C@]3(C)[C@H]1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4202748
Phase	Preclinical
Structure Type	MOL
InChI Key	NEEWAUUZVWLUAB-BEOCYNPQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

472.5

MW (Da)

3.50

ALogP

HBA

HBD

89.5

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.79

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DU-145 CHEMBL613508	IC50	4.79	4.79	16080.0	1
A549 CHEMBL392	IC50	4.72	4.72	19130.0	1
MCF7 CHEMBL387	IC50	4.52	4.52	30470.0	1
HeLa CHEMBL399	IC50	4.26	4.26	55000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DU-145	IC50	=	16080.0	nM	4.79	Antiproliferative activity against human DU145 cells after 48 hrs by MTT assay	29501940
A549	IC50	=	19130.0	nM	4.72	Antiproliferative activity against human A549 cells after 48 hrs by MTT assay	29501940
MCF7	IC50	=	30470.0	nM	4.52	Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay	29501940
HeLa	IC50	=	55000.0	nM	4.26	Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay	29501940

PubMed	DOI	Target Context	# Activities
29501940	10.1016/j.ejmech.2018.02.066	Unchecked	1
29501940	10.1016/j.ejmech.2018.02.066	HEK293	1
29501940	10.1016/j.ejmech.2018.02.066	DU-145	1
29501940	10.1016/j.ejmech.2018.02.066	MCF7	1
29501940	10.1016/j.ejmech.2018.02.066	A549	1
29501940	10.1016/j.ejmech.2018.02.066	HeLa	1

Data from ChEMBL 36 via Core Engine