Compound Detail

CHEMBL3338596

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COc1ccccc1/C=C1\CNC/C(=C\c2ccccc2OC)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3338596
Phase	Preclinical
Structure Type	MOL
InChI Key	XKOFGPHSQWAKFU-JYFOCSDGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

335.4

MW (Da)

3.34

ALogP

HBA

HBD

47.6

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	5.71	5.71	1930.0	1
NCI-H460 CHEMBL396	IC50	5.54	5.54	2880.0	1
A549 CHEMBL392	IC50	5.48	5.48	3320.0	1
MRC5 CHEMBL614181	IC50	5.43	5.43	3670.0	1
HT-1080 CHEMBL614580	IC50	4.45	4.45	35910.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	1930.0	nM	5.71	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i...	36758308
NCI-H460	IC50	=	2880.0	nM	5.54	Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit...	36758308
A549	IC50	=	3320.0	nM	5.48	Cytotoxicity against human A549 cells assessed as reduction in cell viability in...	36758308
MRC5	IC50	=	3670.0	nM	5.43	Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in...	36758308
HT-1080	IC50	=	35910.0	nM	4.45	Cytotoxicity against human HT-1080 cells assessed as reduction in cell viability...	36758308

PubMed	DOI	Target Context	# Activities
25442312	10.1016/j.bmcl.2014.09.074	ADMET	7
25442312	10.1016/j.bmcl.2014.09.074	MDCK	6
36758308	10.1016/j.ejmech.2023.115191	NCI-H460	2
25442312	10.1016/j.bmcl.2014.09.074	Caco-2	1
36758308	10.1016/j.ejmech.2023.115191	A549	1
36758308	10.1016/j.ejmech.2023.115191	HepG2	1
36758308	10.1016/j.ejmech.2023.115191	HT-1080	1
36758308	10.1016/j.ejmech.2023.115191	MRC5	1
36758308	10.1016/j.ejmech.2023.115191	ADMET	1

Data from ChEMBL 36 via Core Engine