Compound Detail
CHEMBL4060974
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COc1ccc(-c2cn(C[C@@H](O)[C@@H](O)[C@@H]3OC(C(=O)O)=C[C@H](O)[C@H]3NC(C)=O)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL4060974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQJHVWDGXKAZTO-ZPKKHLQPSA-N |
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
448.4
MW (Da)
-1.09
ALogP
10
HBA
5
HBD
176.3
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sialidase-4 CHEMBL4174 | IC50 | 5.58 | 5.58 | 2600.0 | 2 |
| Sialidase-3 CHEMBL3046 | IC50 | 5.23 | 5.23 | 5900.0 | 2 |
| Sialidase-1 CHEMBL2726 | IC50 | 4.33 | 4.33 | 47000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sialidase-4 | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of human N-terminal MBP-fused NEU4 expressed in Escherichia coli usin... | 29425031 |
| Sialidase-4 | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of N-terminal GST tagged human neuraminidase-4 expressed in Escherich... | - |
| Sialidase-3 | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli usin... | 29425031 |
| Sialidase-3 | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of N-terminal MBP tagged human neuraminidase-3 expressed in Escherich... | - |
| Sialidase-1 | IC50 | = | 47000.0 | nM | 4.33 | Inhibition of human CathA-IRES-6His-tagged NEU1 expressed in HEK293T cells using... | 29425031 |
| Sialidase-1 | IC50 | = | 47000.0 | nM | 4.33 | Inhibition of His6-tagged human neuraminidase-1 expressed in HEK293 cells pre-in... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29425031 | 10.1021/acs.jmedchem.7b01574 | Sialidase-2 | 1 |
| 29425031 | 10.1021/acs.jmedchem.7b01574 | Sialidase-1 | 1 |
| 29425031 | 10.1021/acs.jmedchem.7b01574 | Sialidase-3 | 1 |
| 29425031 | 10.1021/acs.jmedchem.7b01574 | Sialidase-4 | 1 |
Data from ChEMBL 36 via Core Engine