Compound Detail

CHEMBL3589816

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CCOC(=O)COc1cc(O)c2c(=O)c(O)c(-c3ccc(OC)cc3)oc2c1CC=C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3589816
Phase	Preclinical
Structure Type	MOL
InChI Key	HKIZGNOJWIZRQD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.5

MW (Da)

4.33

ALogP

HBA

HBD

115.4

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vero CHEMBL391	IC50	5.85	5.85	1400.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.28	5.28	5300.0	1
MCF7 CHEMBL387	IC50	4.55	4.55	27900.0	1
A549 CHEMBL392	IC50	4.38	4.38	41600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vero	IC50	=	1400.0	nM	5.85	Cytotoxicity against African green monkey Vero cells assessed as cell viability ...	26079090
NON-PROTEIN TARGET	IC50	=	5300.0	nM	5.28	Cytotoxicity against human MDA-MB-435S cells assessed as cell viability by MTT a...	26079090
MCF7	IC50	=	27900.0	nM	4.55	Cytotoxicity against human MCF7 cells assessed as cell viability by MTT assay	26079090
A549	IC50	=	41600.0	nM	4.38	Cytotoxicity against human A549 cells assessed as cell viability by MTT assay	26079090

PubMed	DOI	Target Context	# Activities
26079090	10.1016/j.ejmech.2015.06.006	NON-PROTEIN TARGET	1
26079090	10.1016/j.ejmech.2015.06.006	MCF7	1
26079090	10.1016/j.ejmech.2015.06.006	A549	1
26079090	10.1016/j.ejmech.2015.06.006	Vero	1

Data from ChEMBL 36 via Core Engine