Compound Detail
CHEMBL5591566
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CCCCNC(=S)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL5591566 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLYFBULOQVKIJB-NRFQWKTPSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
-1.79
ALogP
7
HBA
7
HBD
160.4
PSA (Ų)
0.17
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.77 | 4.495 | 17000.0 | 2 |
| Sialidase-1 CHEMBL2726 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of Clostridium perfringens NanI using 4-MUNANA as substrate preincuba... | 39101748 |
| Sialidase-1 | IC50 | = | 35000.0 | nM | 4.46 | Inhibition of human NEU1 expressed in HEK293 cells using 4-MUNANA as substrate p... | 39101748 |
| Unchecked | IC50 | = | 60000.0 | nM | 4.22 | 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