Compound Detail
CHEMBL4278858
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Nc1ccc(-c2cn(CC(=O)N[C@H]3[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]3O)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL4278858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJCGSVDVRDOQKA-NYMASUJMSA-N |
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
449.4
MW (Da)
-2.55
ALogP
11
HBA
7
HBD
213.3
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.36
Ki 2 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sialidase-1 CHEMBL2726 | Ki | 7.28 | 7.28 | 53.0 | 1 |
| Sialidase-2 CHEMBL3200 | Ki | 5.68 | 5.68 | 2100.0 | 1 |
| Sialidase-2 CHEMBL3200 | IC50 | 5.36 | 5.36 | 4400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sialidase-1 | Ki | = | 53.0 | nM | 7.28 | Competitive inhibition of human His6-tagged NEU1 expressed in HEK293 cells using... | 30457869 |
| Sialidase-2 | Ki | = | 2100.0 | nM | 5.68 | Non-competitive inhibition of N-terminal MBP-fused human NEU2 expressed in Esche... | 30457869 |
| Sialidase-2 | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli usin... | 30457869 |
| Sialidase-2 | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of N-terminal MBP tagged human neuraminidase-2 expressed in Escherich... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30457869 | 10.1021/acs.jmedchem.8b01411 | Sialidase-1 | 2 |
| 30457869 | 10.1021/acs.jmedchem.8b01411 | Sialidase-2 | 2 |
| 30457869 | 10.1021/acs.jmedchem.8b01411 | Sialidase-3 | 1 |
| 30457869 | 10.1021/acs.jmedchem.8b01411 | Sialidase-4 | 1 |
| 30457869 | 10.1021/acs.jmedchem.8b01411 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine