Compound Detail
CHEMBL5191017
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
Basic Information
| ChEMBL ID | CHEMBL5191017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAKSIAKFNDBWPL-UHFFFAOYSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
286.4
MW (Da)
3.93
ALogP
5
HBA
0
HBD
42.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.34
EC50 1 meas. best 7.35
Ki 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 7.68 | 7.68 | 21.1 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 7.35 | 7.35 | 45.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.34 | 6.34 | 454.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.28 | 6.03 | 526.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | Ki | = | 21.1 | nM | 7.68 | Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Esche... | 35709506 |
| SARS-CoV-2 | EC50 | = | 45.0 | nM | 7.35 | Antiviral activity against SARS-COV 2 infected in human Calu-3 cells assessed as... | 35709506 |
| Replicase polyprotein 1ab | IC50 | = | 454.0 | nM | 6.34 | Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Esche... | 35709506 |
| Unchecked | IC50 | = | 526.0 | nM | 6.28 | Inhibition of MERS-CoV -Mpro using Ac-Abu-Tle-Leu-Gln-ACC as substrate incubated... | 35709506 |
| Unchecked | IC50 | = | 1650.0 | nM | 5.78 | Inhibition of recombinant SARS CoV-1 main protease expressed using MCA-AVLQSGFR-... | 35709506 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35709506 | 10.1021/acs.jmedchem.2c00636 | Replicase polyprotein 1ab | 3 |
| 35709506 | 10.1021/acs.jmedchem.2c00636 | Unchecked | 3 |
| 35709506 | 10.1021/acs.jmedchem.2c00636 | Calu-3 | 1 |
| 35709506 | 10.1021/acs.jmedchem.2c00636 | Vero 76 | 1 |
| 35709506 | 10.1021/acs.jmedchem.2c00636 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine