Compound Detail
CHEMBL4161883
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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NS(=O)(=O)c1ccc(C)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL4161883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKZILVGTTJLWKA-DQGWMRGOSA-M |
| Parent Compound | CHEMBL4300492 |
| Active Moiety | CHEMBL4300492 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
-1.77
ALogP
8
HBA
6
HBD
182.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hemagglutinin-neuraminidase CHEMBL1764934 | IC50 | 4.19 | 4.19 | 64800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hemagglutinin-neuraminidase | IC50 | = | 64800.0 | nM | 4.19 | Inhibition of Human parainfluenza virus type 3 hemagglutinin-neuraminidase using... | 30108698 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108698 | 10.1039/C6MD00519E | Hemagglutinin-neuraminidase | 1 |
Data from ChEMBL 36 via Core Engine