Compound Detail
CHEMBL5590354
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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)OC(C(=O)O)=C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5590354 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMGGWJINKZRZKF-OMTGHCCBSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
0.04
ALogP
7
HBA
6
HBD
165.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.82 | 4.9375 | 1500.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of Escherichia coli NEU3 using 4-MUNANA as substrate preincubated wit... | 39101748 |
| Unchecked | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of Escherichia coli NEU4 using 4-MUNANA as substrate preincubated wit... | 39101748 |
| Unchecked | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of Clostridium perfringens NanI using 4-MUNANA as substrate preincuba... | 39101748 |
| Unchecked | IC50 | = | 90000.0 | nM | 4.05 | Inhibition of Escherichia coli NEU2 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