Compound Detail
CHEMBL5188939
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Basic Information
| ChEMBL ID | CHEMBL5188939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMLYZJOMQIAZCF-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
275.4
MW (Da)
3.26
ALogP
5
HBA
1
HBD
58.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.26
Ki 1 meas. best 6.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.26 | 7.26 | 54.7 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 6.73 | 6.73 | 186.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.57 | 6.57 | 271.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 54.7 | nM | 7.26 | Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Esche... | 35709506 |
| Replicase polyprotein 1ab | Ki | = | 186.0 | nM | 6.73 | Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Esche... | 35709506 |
| Unchecked | IC50 | = | 271.0 | nM | 6.57 | Inhibition of MERS-CoV -Mpro using Ac-Abu-Tle-Leu-Gln-ACC as substrate incubated... | 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 | 2 |
| 35709506 | 10.1021/acs.jmedchem.2c00636 | Calu-3 | 1 |
| 35709506 | 10.1021/acs.jmedchem.2c00636 | Vero 76 | 1 |
Data from ChEMBL 36 via Core Engine