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Compound Detail

CHEMBL4755150

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CSC1=C(Nc2ccc(F)c(C(F)(F)F)c2)C(=O)c2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4755150
Phase Preclinical
Structure Type MOL
InChI Key ZFOVRUKQAJJOPL-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
4.91
ALogP
4
HBA
1
HBD
46.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H11F4NO2S
MW 381.35
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.08

Activity Summary

EC50 1 meas. best 6.44
IC50 1 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.44 6.44 360.0 1
HepG2
CHEMBL395
 IC50 4.52 4.52 30500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 360.0 nM 6.44 Suppression of rotenone-induced ATP depletion in human HepG2 cells incubated for... 33180495
HepG2 IC50 = 30500.0 nM 4.52 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 33180495

Literature References

PubMed DOI Target Context # Activities
33180495 10.1021/acs.jmedchem.0c00942 Unchecked 12
33180495 10.1021/acs.jmedchem.0c00942 HepG2 4
33180495 10.1021/acs.jmedchem.0c00942 NAD(P)H dehydrogenase [quinone] 1 3
33180495 10.1021/acs.jmedchem.0c00942 SH-SY5Y 3

Data from ChEMBL 36 via Core Engine