Compound Detail

CHEMBL4436984

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CCOc1ccc(-c2cc3c(cn2)[nH]c(=O)n3-c2cc(OC)c(OC)c(OC)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4436984
Phase	Preclinical
Structure Type	MOL
InChI Key	HLBIXHNTZQDHIL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

421.4

MW (Da)

3.81

ALogP

HBA

HBD

87.6

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	5.53	5.53	2980.0	1
HeLa CHEMBL399	IC50	5.43	5.43	3730.0	1
A549 CHEMBL392	IC50	5.28	5.28	5300.0	1
HCT-116 CHEMBL394	IC50	5.18	5.18	6660.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	2980.0	nM	5.53	Antiproliferative activity against human A2780 cells assessed as reduction in ce...	31185410
HeLa	IC50	=	3730.0	nM	5.43	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	31185410
A549	IC50	=	5300.0	nM	5.28	Antiproliferative activity against human A549 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

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