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Compound Detail

CHEMBL5572838

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O=C1NC(=O)C(=C/C=C/c2ccc(OC(=O)CNC(=O)OCc3ccccc3)cc2)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5572838
Phase Preclinical
Structure Type MOL
InChI Key KFVLDCBPCAWVBX-QPJJXVBHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

449.4
MW (Da)
1.82
ALogP
7
HBA
3
HBD
139.9
PSA (Ų)
0.25
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19N3O7
MW 449.42
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.47

Activity Summary

IC50 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sortase A
CHEMBL5362
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sortase A IC50 = 1800.0 nM 5.75 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