Compound Detail
CHEMBL1271157
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Basic Information
| ChEMBL ID | CHEMBL1271157 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTDSMOBGCNRBHQ-RMKNXTFCSA-N |
2
Targets
8
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
314.3
MW (Da)
3.32
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.48
EC50 1 meas. best 5.31
Ki 1 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuraminidase CHEMBL6135 | IC50 | 5.48 | 4.9017 | 3310.0 | 6 |
| MDCK CHEMBL614068 | EC50 | 5.31 | 5.31 | 4900.0 | 1 |
| Neuraminidase CHEMBL6135 | Ki | 4.6 | 4.6 | 24900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuraminidase | IC50 | = | 3310.0 | nM | 5.48 | Inhibition of oseltamivir-resistant Influenza A virus (A/California/08/2009(H1N1... | 20886838 |
| MDCK | EC50 | = | 4900.0 | nM | 5.31 | Cytotoxicity against MDCK cells after 48 hrs by neutral red dye assay | 20886838 |
| Neuraminidase | IC50 | = | 8150.0 | nM | 5.09 | Inhibition of Influenza A virus (A/California/08/2009(H1N1)) wild type neuramini... | 20886838 |
| Neuraminidase | IC50 | = | 18570.0 | nM | 4.73 | Inhibition of Influenza A virus (A/chicken/Korea/01310/2001 (H9N2)) neuraminidas... | 20886838 |
| Neuraminidase | IC50 | = | 18600.0 | nM | 4.73 | inhibition of influenza A virus H9N2 neuraminidase | - |
| Neuraminidase | IC50 | = | 20450.0 | nM | 4.69 | Inhibition of Influenza A virus (A/Sw/Kor/CAH1/04 (H1N1) KCTC 11165BP neuraminid... | 20886838 |
| Neuraminidase | IC50 | = | 20400.0 | nM | 4.69 | Inhibition of Influenza A virus H1N1 neuraminidase | 23664211 |
| Neuraminidase | Ki | = | 24900.0 | nM | 4.6 | Inhibition of Influenza A virus (A/California/08/2009(H1N1)) neuraminidase expre... | 20886838 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20886838 | 10.1021/np1002753 | Neuraminidase | 7 |
| 20886838 | 10.1021/np1002753 | Influenza A virus | 3 |
| 20886838 | 10.1021/np1002753 | Unchecked | 2 |
| 20886838 | 10.1021/np1002753 | MDCK | 1 |
| - | 10.1007/s00044-012-0341-2 | Neuraminidase | 1 |
| 23664211 | 10.1016/j.bmcl.2013.04.033 | Neuraminidase | 1 |
Data from ChEMBL 36 via Core Engine