Compound Detail

CHEMBL4278952

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COc1ccc([C@@H]2N(c3cc(OC)c(OC)c(OC)c3)C(=O)[C@]2(O)CO)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4278952
Phase	Preclinical
Structure Type	MOL
InChI Key	UIBOOCDYLJKNTA-ICSRJNTNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

405.4

MW (Da)

1.24

ALogP

HBA

HBD

117.9

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	5.81	5.81	1545.0	1
HeLa CHEMBL399	IC50	5.68	5.68	2099.0	1
SK-OV-3 CHEMBL614925	IC50	5.68	5.68	2074.0	1
MDA-MB-231 CHEMBL400	IC50	5.63	5.63	2323.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	1545.0	nM	5.81	Antiproliferative activity against human A2780 cells after 48 hrs by MTT assay	29306206
SK-OV-3	IC50	=	2074.0	nM	5.68	Antiproliferative activity against human SKOV3 cells after 48 hrs by MTT assay	29306206
HeLa	IC50	=	2099.0	nM	5.68	Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay	29306206
MDA-MB-231	IC50	=	2323.0	nM	5.63	Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as...	29306206

PubMed	DOI	Target Context	# Activities
29306206	10.1016/j.ejmech.2017.12.004	A2780	1
29306206	10.1016/j.ejmech.2017.12.004	MDA-MB-231	1
29306206	10.1016/j.ejmech.2017.12.004	SK-OV-3	1
29306206	10.1016/j.ejmech.2017.12.004	HeLa	1

Data from ChEMBL 36 via Core Engine