Compound Detail
CHEMBL5188945
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
CCCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@H]2CCNC2=O)C(O)S(=O)(=O)[O-])CC1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL5188945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKTQERHYLZURFK-RCEIHPDXSA-M |
| Parent Compound | CHEMBL5221813 |
| Active Moiety | CHEMBL5221813 |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
533.7
MW (Da)
2.09
ALogP
7
HBA
5
HBD
171.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.89
IC50 3 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Middle East respiratory syndrome-related coronavirus CHEMBL4296578 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Murine hepatitis virus CHEMBL613733 | EC50 | 6.89 | 6.89 | 130.0 | 1 |
| Feline infectious peritonitis virus CHEMBL2367270 | EC50 | 6.77 | 6.77 | 170.0 | 1 |
| Middle East respiratory syndrome-related coronavirus CHEMBL4296578 | EC50 | 6.28 | 6.28 | 530.0 | 1 |
| SARS-CoV CHEMBL4303836 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Murine hepatitis virus | EC50 | = | 130.0 | nM | 6.89 | Antiviral activity against MHV by cell based assay | 35604326 |
| Middle East respiratory syndrome-related coronavirus | IC50 | = | 130.0 | nM | 6.89 | Antiviral activity against MERS-CoV by enzymatic assay | 35604326 |
| Feline infectious peritonitis virus | EC50 | = | 170.0 | nM | 6.77 | Antiviral activity against FIPV by cell based assay | 35604326 |
| Middle East respiratory syndrome-related coronavirus | EC50 | = | 530.0 | nM | 6.28 | Antiviral activity against MERS-CoV by cell based assay | 35604326 |
| SARS-CoV | IC50 | = | 1000.0 | nM | 6.0 | Antiviral activity against SARS-CoV by enzymatic assay | 35604326 |
| SARS-CoV-2 | IC50 | = | 1100.0 | nM | 5.96 | Antiviral activity against SARS-CoV-2 by enzymatic assay | 35604326 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35604326 | 10.1021/acs.jmedchem.2c00123 | Middle East respiratory syndrome-related coronavirus | 2 |
| 35604326 | 10.1021/acs.jmedchem.2c00123 | SARS-CoV-2 | 2 |
| 35604326 | 10.1021/acs.jmedchem.2c00123 | SARS-CoV | 1 |
| 35604326 | 10.1021/acs.jmedchem.2c00123 | Murine hepatitis virus | 1 |
| 35604326 | 10.1021/acs.jmedchem.2c00123 | Feline infectious peritonitis virus | 1 |
Data from ChEMBL 36 via Core Engine