Compound Detail
CHEMBL5197852
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc3cc[nH]c3c2)[C@H]1NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL5197852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEGGWIQSXBXJCO-BHDDXSALSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
413.5
MW (Da)
3.12
ALogP
4
HBA
4
HBD
103.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.83 | 5.52 | 1493.0 | 3 |
| Neuraminidase CHEMBL2051 | IC50 | 5.27 | 5.27 | 5363.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1493.0 | nM | 5.83 | Inhibition of Influenza A virus A/Goose/Jiangsu/1306/2014 (H5N8) neuraminidase u... | 34735766 |
| Unchecked | IC50 | = | 2064.0 | nM | 5.68 | Inhibition of Influenza A virus A/Goose/Guangdong/SH7/2013 (H5N1) neuraminidase ... | 34735766 |
| Neuraminidase | IC50 | = | 5363.0 | nM | 5.27 | Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methy... | 34735766 |
| Unchecked | IC50 | = | 8946.0 | nM | 5.05 | Inhibition of Influenza A virus A/Babol/36/2005 (H3N2) neuraminidase using using... | 34735766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34735766 | 10.1021/acs.jmedchem.1c01366 | Unchecked | 3 |
| 34735766 | 10.1021/acs.jmedchem.1c01366 | Neuraminidase | 1 |
Data from ChEMBL 36 via Core Engine