Compound Detail
CHEMBL4164188
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COc1ccc2cc([C@H](C)C(=O)/N=C(\N)N[C@H]3C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]3NC(C)=O)ccc2c1
Basic Information
| ChEMBL ID | CHEMBL4164188 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHPRCUYASYWQIV-BNBPWJHPSA-N |
3
Targets
4
Activities
2
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
544.6
MW (Da)
-0.66
ALogP
8
HBA
7
HBD
213.0
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.85
IC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus CHEMBL613740 | EC50 | 6.85 | 6.45 | 140.0 | 2 |
| Neuraminidase CHEMBL1287610 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Neuraminidase CHEMBL6135 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | - |
| t1/2 | - | - | - |
| t1/2 | - | - | - |
| T1/2 | 67.2 | hr | - |
| t1/2 | - | - | - |
| t1/2 | - | - | - |
| T1/2 | 67.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus | EC50 | = | 140.0 | nM | 6.85 | Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) infected in MDCK... | 29843102 |
| Neuraminidase | IC50 | = | 200.0 | nM | 6.7 | Inhibition of Influenza A virus (A/WSN/1933(H1N1)) wild type neuraminidase using... | 29843102 |
| Neuraminidase | IC50 | = | 260.0 | nM | 6.58 | Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase H275Y mutant us... | 29843102 |
| Influenza A virus | EC50 | = | 900.0 | nM | 6.05 | 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 | 6 |
| 29843102 | 10.1016/j.ejmech.2018.05.030 | Influenza A virus | 3 |
| 29843102 | 10.1016/j.ejmech.2018.05.030 | Neuraminidase | 2 |
| 29843102 | 10.1016/j.ejmech.2018.05.030 | MDCK | 1 |
| 29843102 | 10.1016/j.ejmech.2018.05.030 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine