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Compound Detail

CHEMBL5290828

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O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5290828
Phase Preclinical
Structure Type MOL
InChI Key GACWIRGPBYMQGT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

398.7
MW (Da)
5.90
ALogP
2
HBA
2
HBD
50.4
PSA (Ų)
0.63
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H9ClF6N2O2
MW 398.69
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.60

Activity Summary

IC50 2 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.2 5.2 6270.0 1
HeLa
CHEMBL399
 IC50 5.03 5.03 9310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 6270.0 nM 5.2 Cytotoxicity against human HepG2 cells by SRB assay 36067930
HeLa IC50 = 9310.0 nM 5.03 Cytotoxicity against human HeLa cells by SRB assay 36067930

Literature References

PubMed DOI Target Context # Activities
36067930 10.1016/j.bmcl.2022.128975 Staphylococcus aureus 19
36067930 10.1016/j.bmcl.2022.128975 Enterococcus faecium 5
36067930 10.1016/j.bmcl.2022.128975 Enterococcus faecalis 4
36067930 10.1016/j.bmcl.2022.128975 Staphylococcus epidermidis 4
36067930 10.1016/j.bmcl.2022.128975 HeLa 1
36067930 10.1016/j.bmcl.2022.128975 HepG2 1

Data from ChEMBL 36 via Core Engine