Compound Detail
CHEMBL5071828
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CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)N(C(=O)[C@H](Cc3ccccn3)NC(=O)C(F)(F)F)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL5071828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTSXCJSXSSVXHI-QYXZOKGRSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
534.5
MW (Da)
0.69
ALogP
6
HBA
3
HBD
144.3
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.82
EC50 1 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.24 | 6.24 | 571.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 15.0 | nM | 7.82 | Inhibition of full length SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQ-SGFRKME-E... | 35291756 |
| Replicase polyprotein 1ab | Ki | = | 15.0 | nM | 7.82 | SARS-CoV-2 Coronavirus 3C Protease FRET Assay: The proteolytic activity of the m... | - |
| Unchecked | EC50 | = | 571.0 | nM | 6.24 | Antiviral activity against SARS Cov-2 infected in Vero E6 cells expressing hACE2... | 35291756 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35291756 | 10.1021/acsmedchemlett.2c00030 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine