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Compound Detail

CHEMBL137888

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O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc(CO)nn1-c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL137888
Phase Preclinical
Structure Type MOL
InChI Key IGGLFFWDJMGIFD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

523.2
MW (Da)
5.81
ALogP
4
HBA
3
HBD
79.2
PSA (Ų)
0.38
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13BrF6N4O2
MW 523.23
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.60

Activity Summary

IC50 1 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus aureus
CHEMBL352
 IC50 5.37 5.37 4240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Staphylococcus aureus IC50 = 4240.0 nM 5.37 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