Compound Detail
CHEMBL4745230
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O=C(O)C1=C[C@H](O)[C@@H](NC(=O)C(F)(F)F)[C@H]([C@H](O)[C@H](O)CO)O1
Basic Information
| ChEMBL ID | CHEMBL4745230 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEGPMWUYMRCINJ-LRGKAINGSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
345.2
MW (Da)
-2.52
ALogP
7
HBA
6
HBD
156.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.24 | 5.8067 | 570.0 | 3 |
| Hemagglutinin-neuraminidase CHEMBL1764934 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Sialidase-3 CHEMBL3046 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 570.0 | nM | 6.24 | Inhibition of human parainfluenza virus type 3 Hemagglutinin-Neuraminidase using... | 37849540 |
| Hemagglutinin-neuraminidase | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of human parainfluenza virus type 1 Sendai Hemagglutinin-Neuraminidas... | 37849540 |
| Unchecked | IC50 | = | 2450.0 | nM | 5.61 | Inhibition of Newcastle disease virus neuraminidase using 4-MUNeu5Ac as substrat... | 32616179 |
| Unchecked | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of human parainfluenza virus type 3 C-243 Hemagglutinin-Neuraminidase | 37849540 |
| Sialidase-3 | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of human NEU3 expressed in HEK293A cells as substrate incubated for 1... | 32616179 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37849540 | 10.1021/acsmedchemlett.3c00291 | Unchecked | 2 |
| 32616179 | 10.1016/j.bmc.2020.115563 | Sialidase-3 | 1 |
| 32616179 | 10.1016/j.bmc.2020.115563 | Unchecked | 1 |
| 37849540 | 10.1021/acsmedchemlett.3c00291 | Hemagglutinin-neuraminidase | 1 |
Data from ChEMBL 36 via Core Engine