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Compound Detail

CHEMBL5564769

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CC(=O)Oc1ccc(COc2ccc(/C=C/C=C3C(=O)NC(=O)NC3=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5564769
Phase Preclinical
Structure Type MOL
InChI Key LSBQCXQHKKHKPG-NSCUHMNNSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
2.50
ALogP
6
HBA
2
HBD
110.8
PSA (Ų)
0.33
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18N2O6
MW 406.39
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.15

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 5.445 800.0 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 = 16100.0 nM 4.79 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