Compound Detail
CHEMBL5290944
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O=c1c(OCCCO)c(SSc2cnn(-c3cccc(F)c3)c(=O)c2OCCCO)cnn1-c1cccc(F)c1
Basic Information
| ChEMBL ID | CHEMBL5290944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHDWBPRTEIYKKX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
590.6
MW (Da)
3.38
ALogP
12
HBA
2
HBD
128.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sortase A CHEMBL5362 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sortase A | IC50 | = | 20.0 | nM | 7.7 | 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 | 2 |
Data from ChEMBL 36 via Core Engine