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Compound Detail

CHEMBL137869

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O=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1nc(-c2ccc(F)c(F)c2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL137869
Phase Preclinical
Structure Type MOL
InChI Key BALCYLWODAUXBR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

417.3
MW (Da)
5.89
ALogP
3
HBA
2
HBD
54.0
PSA (Ų)
0.52
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H9F6N3OS
MW 417.33
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.45

Activity Summary

IC50 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus aureus
CHEMBL352
 IC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Staphylococcus aureus IC50 = 180.0 nM 6.75 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
14643347 10.1016/j.bmcl.2003.09.013 Mus musculus 2
14643347 10.1016/j.bmcl.2003.09.013 No relevant target 1

Data from ChEMBL 36 via Core Engine