Compound Detail

CHEMBL3415863

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COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(C(F)(F)F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3415863
Phase	Preclinical
Structure Type	MOL
InChI Key	TYQOJBNUGWIDAA-YRNVUSSQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.4

MW (Da)

5.53

ALogP

HBA

HBD

66.8

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.28	5.125	5300.0	2
HepG2 CHEMBL395	IC50	5.19	5.19	6500.0	1
HeLa CHEMBL399	IC50	5.17	5.17	6800.0	1
A549 CHEMBL392	IC50	4.96	4.96	11100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	5300.0	nM	5.28	Cytotoxicity against human HL60 cells assessed as inhibition of cell proliferati...	25629304
HepG2	IC50	=	6500.0	nM	5.19	Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat...	25629304
HeLa	IC50	=	6800.0	nM	5.17	Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati...	25629304
NON-PROTEIN TARGET	IC50	=	10700.0	nM	4.97	Cytotoxicity against human SSMC-7721 cells assessed as inhibition of cell prolif...	25629304
A549	IC50	=	11100.0	nM	4.96	Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati...	25629304

PubMed	DOI	Target Context	# Activities
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