Compound Detail
CHEMBL4069646
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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(C(F)(F)F)cc3)nn2)OC(C(=O)O)=C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4069646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYTXWPCENCGVNS-QBBQCFRVSA-N |
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
486.4
MW (Da)
-0.08
ALogP
9
HBA
5
HBD
167.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sialidase-3 CHEMBL3046 | IC50 | 5.48 | 5.48 | 3300.0 | 2 |
| Sialidase-4 CHEMBL4174 | IC50 | 5.3 | 5.3 | 5000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sialidase-3 | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli usin... | 29425031 |
| Sialidase-3 | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of N-terminal MBP tagged human neuraminidase-3 expressed in Escherich... | - |
| Sialidase-4 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of human N-terminal MBP-fused NEU4 expressed in Escherichia coli usin... | 29425031 |
| Sialidase-4 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of N-terminal GST tagged human neuraminidase-4 expressed in Escherich... | - |
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