Compound Detail

CHEMBL4469676

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CCOc1ccc(-c2cc3c([nH]c(=O)n3-c3cc(OC)c(OC)c(OC)c3)c(C(N)=O)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4469676
Phase	Preclinical
Structure Type	MOL
InChI Key	JKLBJMLNWMACQH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

464.5

MW (Da)

2.90

ALogP

HBA

HBD

130.7

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.39	5.39	4030.0	1
A2780 CHEMBL614004	IC50	5.34	5.34	4600.0	1
HCT-116 CHEMBL394	IC50	4.88	4.88	13340.0	1
A549 CHEMBL392	IC50	4.68	4.68	20690.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	4030.0	nM	5.39	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	31185410
A2780	IC50	=	4600.0	nM	5.34	Antiproliferative activity against human A2780 cells assessed as reduction in ce...	31185410
HCT-116	IC50	=	13340.0	nM	4.88	Antiproliferative activity against human HCT116 cells assessed as reduction in c...	31185410
A549	IC50	=	20690.0	nM	4.68	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