Compound Detail

CHEMBL4167901

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COc1cccc(/C=C2\CN(C)C/C(=C\c3cccc(OC)c3)C2=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4167901
Phase	Preclinical
Structure Type	MOL
InChI Key	UNBGFRDJQOWCBH-XOBNHNQQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

349.4

MW (Da)

3.69

ALogP

HBA

HBD

38.8

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.93

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.93	5.93	1180.0	1
HepG2 CHEMBL395	IC50	5.87	5.87	1360.0	1
HT-1080 CHEMBL614580	IC50	5.7	5.7	1990.0	1
NCI-H460 CHEMBL396	IC50	5.25	5.25	5680.0	1
MRC5 CHEMBL614181	IC50	4.87	4.87	13440.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	1180.0	nM	5.93	Cytotoxicity against human A549 cells assessed as reduction in cell viability in...	36758308
HepG2	IC50	=	1360.0	nM	5.87	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i...	36758308
HT-1080	IC50	=	1990.0	nM	5.7	Cytotoxicity against human HT-1080 cells assessed as reduction in cell viability...	36758308
NCI-H460	IC50	=	5680.0	nM	5.25	Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit...	36758308
MRC5	IC50	=	13440.0	nM	4.87	Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in...	36758308

PubMed	DOI	Target Context	# Activities
29223100	10.1016/j.ejmech.2017.11.048	Luciferin 4-monooxygenase	1
36758308	10.1016/j.ejmech.2023.115191	NCI-H460	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