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Compound Detail

CHEMBL5569124

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COc1ccc(COc2ccc(/C=C/C=C3C(=O)NC(=O)NC3=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5569124
Phase Preclinical
Structure Type MOL
InChI Key VGUSYHCDOORUQO-NSCUHMNNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
2.58
ALogP
5
HBA
2
HBD
93.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2O5
MW 378.38
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.30

Activity Summary

IC50 1 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sortase A
CHEMBL5362
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sortase A IC50 = 1600.0 nM 5.8 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