Compound Detail
CHEMBL4172062
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CCCCCCCC(=O)/N=C(\N)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL4172062 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPSYGIBMYYHSFN-QKNQBKEWSA-N |
3
Targets
4
Activities
2
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
452.6
MW (Da)
2.64
ALogP
4
HBA
4
HBD
143.1
PSA (Ų)
0.19
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.0
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus CHEMBL613740 | EC50 | 9.0 | 7.09 | 1.0 | 2 |
| Neuraminidase CHEMBL1287610 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Neuraminidase CHEMBL6135 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 96.0 | hr | - |
| t1/2 | - | - | - |
| t1/2 | - | - | - |
| t1/2 | - | - | - |
| T1/2 | 18.1 | hr | - |
| T1/2 | 22.4 | hr | - |
| T1/2 | 96.0 | hr | Oryctolagus cuniculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus | EC50 | = | 1.0 | nM | 9.0 | Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) infected in MDCK... | 29843102 |
| Neuraminidase | IC50 | = | 8.0 | nM | 8.1 | Inhibition of Influenza A virus (A/WSN/1933(H1N1)) wild type neuraminidase using... | 29843102 |
| Neuraminidase | IC50 | = | 18.0 | nM | 7.75 | Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase H275Y mutant us... | 29843102 |
| Influenza A virus | EC50 | = | 6600.0 | nM | 5.18 | Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) infected in MDCK... | 29843102 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29843102 | 10.1016/j.ejmech.2018.05.030 | No relevant target | 7 |
| 29843102 | 10.1016/j.ejmech.2018.05.030 | Influenza A virus | 3 |
| 29843102 | 10.1016/j.ejmech.2018.05.030 | ADMET | 3 |
| 29843102 | 10.1016/j.ejmech.2018.05.030 | Neuraminidase | 2 |
| 29843102 | 10.1016/j.ejmech.2018.05.030 | MDCK | 2 |
Data from ChEMBL 36 via Core Engine