Compound Detail

CHEMBL4276677

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COc1ccc([C@H]2[C@@H](CO)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4276677
Phase	Preclinical
Structure Type	MOL
InChI Key	QTYFFIXBANXEGP-ACJLOTCBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

388.4

MW (Da)

2.00

ALogP

HBA

HBD

103.5

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-OV-3 CHEMBL614925	IC50	7.27	7.27	54.0	1
MDA-MB-231 CHEMBL400	IC50	6.97	6.97	107.0	1
A2780 CHEMBL614004	IC50	6.49	6.49	327.0	1
HeLa CHEMBL399	IC50	6.48	6.48	328.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-OV-3	IC50	=	54.0	nM	7.27	Antiproliferative activity against human SKOV3 cells after 48 hrs by MTT assay	29306206
MDA-MB-231	IC50	=	107.0	nM	6.97	Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as...	29306206
A2780	IC50	=	327.0	nM	6.49	Antiproliferative activity against human A2780 cells after 48 hrs by MTT assay	29306206
HeLa	IC50	=	328.0	nM	6.48	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