Compound Detail

CHEMBL5396598

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CN1C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5396598
Phase	Preclinical
Structure Type	MOL
InChI Key	SKRGGMSNWKYRIW-OTYYAQKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.4

MW (Da)

5.71

ALogP

HBA

HBD

20.3

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	6.0	6.0	1010.0	1
A549 CHEMBL392	IC50	5.8	5.8	1580.0	1
HT-1080 CHEMBL614580	IC50	5.69	5.69	2030.0	1
NCI-H460 CHEMBL396	IC50	5.66	5.66	2200.0	1
MRC5 CHEMBL614181	IC50	5.32	5.32	4760.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	1010.0	nM	6.0	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i...	36758308
A549	IC50	=	1580.0	nM	5.8	Cytotoxicity against human A549 cells assessed as reduction in cell viability in...	36758308
HT-1080	IC50	=	2030.0	nM	5.69	Cytotoxicity against human HT-1080 cells assessed as reduction in cell viability...	36758308
NCI-H460	IC50	=	2200.0	nM	5.66	Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit...	36758308
MRC5	IC50	=	4760.0	nM	5.32	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