Compound Detail

CHEMBL4443271

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COc1ccc(-c2cc3c(cn2)n(C(C)C)c(=O)n3-c2cc(OC)c(OC)c(OC)c2)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4443271
Phase	Preclinical
Structure Type	MOL
InChI Key	NVSYTDOVTZWPHV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

465.5

MW (Da)

4.18

ALogP

HBA

HBD

97.0

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	5.5	5.5	3160.0	1
HeLa CHEMBL399	IC50	5.37	5.37	4240.0	1
HCT-116 CHEMBL394	IC50	5.18	5.18	6660.0	1
A549 CHEMBL392	IC50	5.14	5.14	7210.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	3160.0	nM	5.5	Antiproliferative activity against human A2780 cells assessed as reduction in ce...	31185410
HeLa	IC50	=	4240.0	nM	5.37	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	31185410
HCT-116	IC50	=	6660.0	nM	5.18	Antiproliferative activity against human HCT116 cells assessed as reduction in c...	31185410
A549	IC50	=	7210.0	nM	5.14	Antiproliferative activity against human A549 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