Compound Detail
CHEMBL5589941
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CC(C)(C)[C@H](NC(=O)C(Cl)(Cl)Cl)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
Basic Information
| ChEMBL ID | CHEMBL5589941 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSMNIFMLEWJRJS-OJFNHCPVSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
548.9
MW (Da)
1.91
ALogP
5
HBA
3
HBD
131.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.8
Ki 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | Ki | = | 0.2 | nM | 9.7 | Inhibition of N-terminal hexa-histidine tagged SARS-CoV-2 main protease expresse... | 38335815 |
| SARS-CoV-2 | EC50 | = | 1600.0 | nM | 5.8 | Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... | 38335815 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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