Compound Detail

CHEMBL4559208

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COc1ccc(-c2cc3c(cn2)[nH]c(=O)n3-c2cc(OC)c(OC)c(OC)c2)cc1C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4559208
Phase	Preclinical
Structure Type	MOL
InChI Key	STXYOEIVNORTMI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

451.4

MW (Da)

3.11

ALogP

HBA

HBD

124.9

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.89	5.89	1280.0	1
HCT-116 CHEMBL394	IC50	5.51	5.51	3070.0	1
A2780 CHEMBL614004	IC50	5.38	5.38	4120.0	1
HeLa CHEMBL399	IC50	5.22	5.22	5990.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	1280.0	nM	5.89	Antiproliferative activity against human A549 cells assessed as reduction in cel...	31185410
HCT-116	IC50	=	3070.0	nM	5.51	Antiproliferative activity against human HCT116 cells assessed as reduction in c...	31185410
A2780	IC50	=	4120.0	nM	5.38	Antiproliferative activity against human A2780 cells assessed as reduction in ce...	31185410
HeLa	IC50	=	5990.0	nM	5.22	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	31185410

PubMed	DOI	Target Context	# Activities
31185410	10.1016/j.ejmech.2019.05.072	A2780	1
31185410	10.1016/j.ejmech.2019.05.072	HeLa	1
31185410	10.1016/j.ejmech.2019.05.072	HCT-116	1
31185410	10.1016/j.ejmech.2019.05.072	A549	1

Data from ChEMBL 36 via Core Engine