Compound Detail
CHEMBL3238021
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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N/C(N)=N/O)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3238021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBSNCAARCFXQRL-LUHWTZLKSA-N |
| Parent Compound | CHEMBL3304362 |
| Active Moiety | CHEMBL3304362 |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
0.14
ALogP
5
HBA
5
HBD
146.3
PSA (Ų)
0.19
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuraminidase CHEMBL6135 | IC50 | 8.43 | 7.675 | 3.7 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuraminidase | IC50 | = | 3.7 | nM | 8.43 | Inhibition of Influenza A virus (A/California/04/2009(H1N1)) wild-type neuramini... | 24649802 |
| Neuraminidase | IC50 | = | 33.0 | nM | 7.48 | Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) wild-type neuraminidase u... | 24649802 |
| Neuraminidase | IC50 | = | 38.0 | nM | 7.42 | Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutan... | 24649802 |
| Neuraminidase | IC50 | = | 43.0 | nM | 7.37 | Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase H274Y... | 24649802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24649802 | 10.1021/jm401977j | Neuraminidase | 5 |
Data from ChEMBL 36 via Core Engine