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Compound Detail

CHEMBL5590936

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COC(=O)c1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5590936
Phase Preclinical
Structure Type MOL
InChI Key IQLGLZLIYUKSLY-NSCUHMNNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

300.3
MW (Da)
0.78
ALogP
5
HBA
2
HBD
101.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12N2O5
MW 300.27
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.17

Activity Summary

IC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sortase A
CHEMBL5362
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sortase A IC50 = 2200.0 nM 5.66 Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPAT... 38170998

Literature References

PubMed DOI Target Context # Activities
38170998 10.1021/acs.jmedchem.3c01615 Sortase A 1
38170998 10.1021/acs.jmedchem.3c01615 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine