Compound Detail
CHEMBL5591326
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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNS(=O)(=O)c2ccc(-c3ccccc3)cc2)OC(C(=O)O)=C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5591326 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRGILXOXJIQYFV-OMTGHCCBSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
506.5
MW (Da)
-0.41
ALogP
8
HBA
6
HBD
182.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.52 | 5.02 | 3000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of Clostridium perfringens NanI using 4-MUNANA as substrate preincuba... | 39101748 |
| Unchecked | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of Escherichia coli NEU3 using 4-MUNANA as substrate preincubated wit... | 39101748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39101748 | 10.1021/acs.jmedchem.3c02186 | Unchecked | 4 |
| 39101748 | 10.1021/acs.jmedchem.3c02186 | Sialidase-1 | 1 |
Data from ChEMBL 36 via Core Engine