Compound Detail
CHEMBL5178656
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CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL5178656 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DARSQROBXWSNPS-UGDFAFBOSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
445.6
MW (Da)
0.55
ALogP
5
HBA
3
HBD
131.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.4
Ki 1 meas. best 9.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 9.36 | 9.36 | 0.4 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | Ki | = | 0.44 | nM | 9.36 | Inhibition of N-terminal hexa-histidine tagged SARS-CoV-2 main protease expresse... | 38335815 |
| SARS-CoV-2 | EC50 | = | 4000.0 | nM | 5.4 | Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... | 38335815 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36105347 | 10.1021/acsmedchemlett.2c00332 | Replicase polyprotein 1ab | 1 |
| 38335815 | 10.1016/j.ejmech.2024.116132 | Replicase polyprotein 1ab | 1 |
| 38335815 | 10.1016/j.ejmech.2024.116132 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine