Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5565857

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1NC(=O)C(=C/C=C/c2ccc(OCC(=O)c3ccco3)cc2)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5565857
Phase Preclinical
Structure Type MOL
InChI Key LUJOIDGTISMCRJ-HNQUOIGGSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

366.3
MW (Da)
1.85
ALogP
6
HBA
2
HBD
114.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14N2O6
MW 366.33
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.65

Activity Summary

IC50 2 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sortase A
CHEMBL5362
 IC50 6.1 5.355 800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sortase A IC50 = 800.0 nM 6.1 Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPAT... 38170998
Sortase A IC50 = 24600.0 nM 4.61 Inhibition of Staphylococcus aureus Sortase A N24 deletion mutant transpeptidati... 38170998

Literature References

PubMed DOI Target Context # Activities
38170998 10.1021/acs.jmedchem.3c01615 Sortase A 2
38170998 10.1021/acs.jmedchem.3c01615 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine