Compound Detail
CHEMBL5431050
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COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)cc12
Basic Information
| ChEMBL ID | CHEMBL5431050 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKEBFQGBKOZBJM-DOXZYTNZSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
1.92
ALogP
5
HBA
4
HBD
129.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.04
IC50 1 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.13 | 7.13 | 74.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | EC50 | 6.04 | 6.04 | 910.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 74.0 | nM | 7.13 | Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichi... | 37561993 |
| Replicase polyprotein 1ab | EC50 | = | 910.0 | nM | 6.04 | Inhibition of eGFP-fused SARS-CoV-2 main protease transfected in HEK293T/17 cell... | 37561993 |
| SARS-CoV-2 | EC50 | = | 1300.0 | nM | 5.89 | Antiviral activity against SARS-CoV-2 USA-WA1/2020 infected in Vero E6 cells ass... | 37561993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37561993 | 10.1021/acs.jmedchem.3c00221 | Replicase polyprotein 1ab | 2 |
| 37561993 | 10.1021/acs.jmedchem.3c00221 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine