Compound Detail
CHEMBL5181442
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](NCc2ccc3c(c2)c2ccccc2n3CC)[C@H]1NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL5181442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLDRZAKHURJZGR-HNPKZYAISA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
4.77
ALogP
5
HBA
3
HBD
92.6
PSA (Ų)
0.38
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.43
EC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.43 | 6.68 | 3.8 | 3 |
| Neuraminidase CHEMBL2051 | IC50 | 7.62 | 7.62 | 23.7 | 1 |
| Influenza A virus CHEMBL613740 | EC50 | 7.4 | 6.45 | 40.0 | 2 |
| Neuraminidase CHEMBL1667685 | IC50 | 4.29 | 4.29 | 51300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3.75 | nM | 8.43 | Inhibition of Influenza A virus A/Goose/Guangdong/SH7/2013 (H5N1) neuraminidase ... | 34735766 |
| Neuraminidase | IC50 | = | 23.7 | nM | 7.62 | Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methy... | 34735766 |
| Influenza A virus | EC50 | = | 40.0 | nM | 7.4 | Antiviral activity against Influenza A virus A/PR/8/34 (H1N1) infected in dog MD... | 34735766 |
| Unchecked | IC50 | = | 49.6 | nM | 7.3 | Inhibition of Influenza A virus A/Goose/Jiangsu/1306/2014 (H5N8) neuraminidase u... | 34735766 |
| Influenza A virus | EC50 | = | 3200.0 | nM | 5.5 | Antiviral activity against Influenza A virus A/Goose/Jiangsu/1306/2014 (H5N8) in... | 34735766 |
| Unchecked | IC50 | = | 48500.0 | nM | 4.31 | Inhibition of Influenza A virus (A/California/07/2009 (H1N1)) neuraminidase H275... | 34735766 |
| Neuraminidase | IC50 | = | 51300.0 | nM | 4.29 | Inhibition of Influenza A virus A/Anhui/1/2005 (H5N1) Neuraminidase H274Y mutant... | 34735766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34735766 | 10.1021/acs.jmedchem.1c01366 | Unchecked | 5 |
| 34735766 | 10.1021/acs.jmedchem.1c01366 | Influenza A virus | 5 |
| 34735766 | 10.1021/acs.jmedchem.1c01366 | Neuraminidase | 2 |
| 34735766 | 10.1021/acs.jmedchem.1c01366 | ADMET | 2 |
| 34735766 | 10.1021/acs.jmedchem.1c01366 | MDCK | 1 |
Data from ChEMBL 36 via Core Engine