Compound Detail

CHEMBL1802076

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc(OC)c(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1802076
Phase	Preclinical
Structure Type	MOL
InChI Key	GSZYFUPVAWQEGA-RMKNXTFCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

366.3

MW (Da)

4.63

ALogP

HBA

HBD

44.8

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.29	5.29	5100.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.19	4.995	6500.0	2
HepG2 CHEMBL395	IC50	5.01	5.01	9700.0	1
A549 CHEMBL392	IC50	4.85	4.85	14200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	5100.0	nM	5.29	Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati...	25629304
NON-PROTEIN TARGET	IC50	=	6500.0	nM	5.19	Cytotoxicity against human HL60 cells assessed as inhibition of cell proliferati...	25629304
HepG2	IC50	=	9700.0	nM	5.01	Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat...	25629304
A549	IC50	=	14200.0	nM	4.85	Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati...	25629304
NON-PROTEIN TARGET	IC50	=	15700.0	nM	4.8	Cytotoxicity against human SSMC-7721 cells assessed as inhibition of cell prolif...	25629304

PubMed	DOI	Target Context	# Activities
21539383	10.1021/jm2002348	Nuclear factor erythroid 2-related factor 2	2
25629304	10.1021/jm5016507	NON-PROTEIN TARGET	2
25629304	10.1021/jm5016507	HeLa	1
25629304	10.1021/jm5016507	A549	1
25629304	10.1021/jm5016507	Thioredoxin reductase	1
25629304	10.1021/jm5016507	HepG2	1

Data from ChEMBL 36 via Core Engine