Compound Detail

CHEMBL4290051

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COc1ccc([C@@H]2CC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4290051
Phase	Preclinical
Structure Type	MOL
InChI Key	CZLTUGLGNAYFFF-ZDUSSCGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

359.4

MW (Da)

2.90

ALogP

HBA

HBD

77.5

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	7.66	7.66	22.0	1
SK-OV-3 CHEMBL614925	IC50	7.62	7.62	24.0	1
MDA-MB-231 CHEMBL400	IC50	7.55	7.55	28.0	1
HeLa CHEMBL399	IC50	7.52	7.52	30.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	22.0	nM	7.66	Antiproliferative activity against human A2780 cells after 48 hrs by MTT assay	29306206
SK-OV-3	IC50	=	24.0	nM	7.62	Antiproliferative activity against human SKOV3 cells after 48 hrs by MTT assay	29306206
MDA-MB-231	IC50	=	28.0	nM	7.55	Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as...	29306206
HeLa	IC50	=	30.0	nM	7.52	Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay	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