Compound Detail

CHEMBL4286914

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C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1cccc(OS(N)(=O)=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4286914
Phase	Preclinical
Structure Type	MOL
InChI Key	WURKNUPFWMTVEN-QGZVFWFLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

420.4

MW (Da)

1.94

ALogP

HBA

HBD

117.4

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	6.88	6.88	133.0	1
SK-OV-3 CHEMBL614925	IC50	6.75	6.75	177.0	1
HeLa CHEMBL399	IC50	6.65	6.65	224.0	1
MDA-MB-231 CHEMBL400	IC50	6.62	6.62	240.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	133.0	nM	6.88	Antiproliferative activity against human A2780 cells after 48 hrs by MTT assay	29306206
SK-OV-3	IC50	=	177.0	nM	6.75	Antiproliferative activity against human SKOV3 cells after 48 hrs by MTT assay	29306206
HeLa	IC50	=	224.0	nM	6.65	Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay	29306206
MDA-MB-231	IC50	=	240.0	nM	6.62	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