Compound Detail

CHEMBL4578684

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COc1ccc(-c2cc3c(cn2)[nH]c(=O)n3-c2cc(OC)c(OC)c(OC)c2)cc1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4578684
Phase	Preclinical
Structure Type	MOL
InChI Key	PTHNEEFWEZNROH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

422.4

MW (Da)

3.00

ALogP

HBA

HBD

113.6

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	6.19	6.19	640.0	1
HeLa CHEMBL399	IC50	6.11	6.11	770.0	1
HCT-116 CHEMBL394	IC50	6.09	6.09	820.0	1
A549 CHEMBL392	IC50	5.94	5.94	1140.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	640.0	nM	6.19	Antiproliferative activity against human A2780 cells assessed as reduction in ce...	31185410
HeLa	IC50	=	770.0	nM	6.11	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	31185410
HCT-116	IC50	=	820.0	nM	6.09	Antiproliferative activity against human HCT116 cells assessed as reduction in c...	31185410
A549	IC50	=	1140.0	nM	5.94	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