Compound Detail
CHEMBL5180502
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Basic Information
| ChEMBL ID | CHEMBL5180502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKMXPBKFPGZLQI-INIZCTEOSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
491.2
MW (Da)
3.78
ALogP
4
HBA
1
HBD
52.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.37
IC50 1 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.37 | 5.37 | 4240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 310.0 | nM | 6.51 | Inhibition of SARS-CoV-2 main protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as su... | 36475694 |
| SARS-CoV-2 | EC50 | = | 4240.0 | nM | 5.37 | Antiviral activity against SARS-CoV-2 infected in Vero E6 cells preincubated for... | 36475694 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36475694 | 10.1021/acs.jmedchem.2c01716 | Replicase polyprotein 1ab | 3 |
| 36475694 | 10.1021/acs.jmedchem.2c01716 | SARS-CoV-2 | 1 |
| 36475694 | 10.1021/acs.jmedchem.2c01716 | Vero C1008 | 1 |
Data from ChEMBL 36 via Core Engine