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Compound Detail

CHEMBL516453

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COc1ccc(O)c(/C=N/NC(=O)CCC(=O)Nc2ccc(Br)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL516453
Phase Preclinical
Structure Type MOL
InChI Key MEVULHNYCWYZQF-RGVLZGJSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

420.3
MW (Da)
3.03
ALogP
5
HBA
3
HBD
100.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18BrN3O4
MW 420.26
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.37

Activity Summary

IC50 1 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.38 4.38 41700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 41700.0 nM 4.38 Inhibition of Staphylococcus aureus MetRS assessed as decrease in [32S]methionin... 18590962

Literature References

PubMed DOI Target Context # Activities
18590962 10.1016/j.bmcl.2008.06.032 Unchecked 2

Data from ChEMBL 36 via Core Engine