Compound Detail
CHEMBL4867418
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Basic Information
| ChEMBL ID | CHEMBL4867418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWXSSLIMXVSEKN-YNEHKIRRSA-N |
5
Targets
5
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
0.02
ALogP
5
HBA
5
HBD
142.8
PSA (Ų)
0.25
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.92
EC50 1 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus CHEMBL613740 | EC50 | 8.11 | 8.11 | 7.8 | 1 |
| Neuraminidase CHEMBL2051 | IC50 | 7.92 | 7.92 | 11.9 | 1 |
| Neuraminidase CHEMBL1667685 | IC50 | 7.71 | 7.71 | 19.5 | 1 |
| Neuraminidase CHEMBL6135 | IC50 | 7.57 | 7.57 | 26.8 | 1 |
| Neuraminidase CHEMBL3559643 | IC50 | 6.88 | 6.88 | 133.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.8283 | hr | Mus musculus |
| T1/2 | 0.765 | hr | Rattus norvegicus |
| T1/2 | 1.215 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus | EC50 | = | 7.8 | nM | 8.11 | Antiviral activity against Influenza A virus (A/California/07/09(H1N1)) infected... | 34082224 |
| Neuraminidase | IC50 | = | 11.9 | nM | 7.92 | Inhibition of Influenza A virus (A/California/04/2009(H1N1)) Neuraminidase using... | 34082224 |
| Neuraminidase | IC50 | = | 19.5 | nM | 7.71 | Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1) Neuraminidase H274Y mutant... | 34082224 |
| Neuraminidase | IC50 | = | 26.8 | nM | 7.57 | Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1) Neuraminidase using MUNANA... | 34082224 |
| Neuraminidase | IC50 | = | 133.0 | nM | 6.88 | Inhibition of Influenza A virus (A/California/04/2009 (H1N1)) Neuraminidase H274... | 34082224 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34082224 | 10.1016/j.ejmech.2021.113567 | ADMET | 8 |
| 34082224 | 10.1016/j.ejmech.2021.113567 | Neuraminidase | 7 |
| 34082224 | 10.1016/j.ejmech.2021.113567 | Influenza A virus | 2 |
| 34082224 | 10.1016/j.ejmech.2021.113567 | MDCK | 1 |
Data from ChEMBL 36 via Core Engine