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Compound Detail

CHEMBL139082

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O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1nc(CCc2ccccc2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL139082
Phase Preclinical
Structure Type MOL
InChI Key PQRVMYCIBZNPTK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

459.4
MW (Da)
6.61
ALogP
3
HBA
2
HBD
54.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15F6N3OS
MW 459.42
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.71

Activity Summary

IC50 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus aureus
CHEMBL352
 IC50 6.43 6.43 367.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Staphylococcus aureus IC50 = 367.0 nM 6.43 Concentration that inhibits 50% growth of methicillin resistant Staphylococcus a... 14643347

Literature References

PubMed DOI Target Context # Activities
14643347 10.1016/j.bmcl.2003.09.013 Staphylococcus aureus 2

Data from ChEMBL 36 via Core Engine