Compound Detail
CHEMBL4294661
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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)CCC(C)C)OC(C(=O)O)=C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4294661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHXGLFRKGATBIP-IQVWLFHZSA-N |
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
388.4
MW (Da)
-1.51
ALogP
7
HBA
6
HBD
165.4
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sialidase-1 CHEMBL2726 | IC50 | 5.5 | 5.5 | 3200.0 | 2 |
| Sialidase-3 CHEMBL3046 | IC50 | 4.27 | 4.27 | 54000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sialidase-1 | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as... | 30457869 |
| Sialidase-1 | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of His6-tagged human neuraminidase-1 expressed in HEK293 cells pre-in... | - |
| Sialidase-3 | IC50 | = | 54000.0 | nM | 4.27 | Inhibition of N-terminal MBP-fused human NEU3 expressed in Escherichia coli usin... | 30457869 |
| Sialidase-3 | IC50 | = | 54000.0 | nM | 4.27 | Inhibition of N-terminal MBP tagged human neuraminidase-3 expressed in Escherich... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30457869 | 10.1021/acs.jmedchem.8b01411 | Sialidase-1 | 1 |
| 30457869 | 10.1021/acs.jmedchem.8b01411 | Sialidase-2 | 1 |
| 30457869 | 10.1021/acs.jmedchem.8b01411 | Sialidase-3 | 1 |
| 30457869 | 10.1021/acs.jmedchem.8b01411 | Sialidase-4 | 1 |
Data from ChEMBL 36 via Core Engine