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Compound Detail

CHEMBL5268517

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O=c1c(OCCO)c(SSc2cnn(-c3ccccc3)c(=O)c2OCCO)cnn1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5268517
Phase Preclinical
Structure Type MOL
InChI Key AIRRJLIBTOBZFL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

526.6
MW (Da)
2.32
ALogP
12
HBA
2
HBD
128.7
PSA (Ų)
0.28
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N4O6S2
MW 526.60
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.48

Activity Summary

IC50 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sortase A
CHEMBL5362
 IC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sortase A IC50 = 220.0 nM 6.66 Inhibition of Staphylococcus aureus SrtA catalytic domain (60 to 206 residues) u... 34516107

Literature References

PubMed DOI Target Context # Activities
34516107 10.1021/acs.jmedchem.1c00386 Sortase A 1

Data from ChEMBL 36 via Core Engine