Compound Detail

CHEMBL5433720

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5433720
Phase	Preclinical
Structure Type	MOL
InChI Key	SKMSMMAULIJBIG-KLCVKJMQSA-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

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 5.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.17	5.17	6810.0	1
NCI-H460 CHEMBL396	IC50	5.08	5.08	8390.0	1
HT-1080 CHEMBL614580	IC50	5.02	5.02	9620.0	1
HepG2 CHEMBL395	IC50	4.97	4.97	10700.0	1
MRC5 CHEMBL614181	IC50	4.77	4.77	17020.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	6810.0	nM	5.17	Cytotoxicity against human A549 cells assessed as reduction in cell viability in...	36758308
NCI-H460	IC50	=	8390.0	nM	5.08	Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit...	36758308
HT-1080	IC50	=	9620.0	nM	5.02	Cytotoxicity against human HT-1080 cells assessed as reduction in cell viability...	36758308
HepG2	IC50	=	10700.0	nM	4.97	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i...	36758308
MRC5	IC50	=	17020.0	nM	4.77	Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in...	36758308

PubMed	DOI	Target Context	# Activities
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