Compound Detail
CHEMBL5430444
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O=C(O)C1=C[C@H](NC(=O)C(F)(F)F)[C@@H](NC(=O)C(F)(F)F)[C@H]([C@H](O)[C@H](O)CO)O1
Basic Information
| ChEMBL ID | CHEMBL5430444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WITQTNPJVVCPTE-LRGKAINGSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
440.2
MW (Da)
-1.84
ALogP
7
HBA
6
HBD
165.4
PSA (Ų)
0.26
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.82 | 6.82 | 150.0 | 3 |
| Hemagglutinin-neuraminidase CHEMBL1764934 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 150.0 | nM | 6.82 | Inhibition of Newcastle disease virus LaSota Clone 30 Hemagglutinin-Neuraminidas... | 37849540 |
| Unchecked | IC50 | = | 150.0 | nM | 6.82 | Inhibition of Newcastle disease virus LaSota 40/14Hemagglutinin-Neuraminidase us... | 37849540 |
| Unchecked | IC50 | = | 150.0 | nM | 6.82 | Inhibition of Newcastle disease virus APMV-1/chicken/Egypt/13VIR-5009-2/2013 Hem... | 37849540 |
| Hemagglutinin-neuraminidase | IC50 | = | 5300.0 | nM | 5.28 | Inhibition of human parainfluenza virus type 1 Sendai Hemagglutinin-Neuraminidas... | 37849540 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37849540 | 10.1021/acsmedchemlett.3c00291 | Unchecked | 3 |
| 37849540 | 10.1021/acsmedchemlett.3c00291 | Hemagglutinin-neuraminidase | 1 |
Data from ChEMBL 36 via Core Engine