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Compound Detail

CHEMBL5273588

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O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5273588
Phase Preclinical
Structure Type MOL
InChI Key GYDNRSVARPMJDK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

467.8
MW (Da)
5.73
ALogP
3
HBA
1
HBD
61.9
PSA (Ų)
0.59
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12ClF6N3O3
MW 467.75
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.78

Activity Summary

IC50 2 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.0 4.0 99990.0 1
HeLa
CHEMBL399
 IC50 4.0 4.0 99990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 99990.0 nM 4.0 Cytotoxicity against human HeLa cells by SRB assay 36067930
HepG2 IC50 = 99990.0 nM 4.0 Cytotoxicity against human HepG2 cells by SRB assay 36067930

Literature References

PubMed DOI Target Context # Activities
36067930 10.1016/j.bmcl.2022.128975 Staphylococcus aureus 9
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