Compound Detail
CHEMBL5592186
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COC(=O)N[C@H](C(=O)N1C[C@H](OC(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL5592186 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNXNEMFYAUGMFX-SBJFKYEJSA-N |
2
Targets
2
Activities
2
Assay Types
9
PK Parameters
4
Publications
0
Known Names
Molecular Properties
505.5
MW (Da)
0.80
ALogP
7
HBA
3
HBD
149.9
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.85
Ki 1 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 9.2 | 9.2 | 0.6 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.85 | 6.85 | 141.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 650.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 559.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 7.12 | mL.min-1.g-1 | Homo sapiens |
| CL | 25.4 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 8.1 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 0.358 | ug.mL-1 | Rattus norvegicus |
| F | 8.6 | % | Rattus norvegicus |
| T1/2 | 6.0 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | Ki | = | 0.63 | nM | 9.2 | Inhibition of SARS-Cov-2 MPro assessed as inhibition constant by FRET assay | 38687966 |
| SARS-CoV-2 | EC50 | = | 141.0 | nM | 6.85 | Antiviral activity against SARS CoV-2 USA_WA1/2020 infected in ACE2 enriched Afr... | 38687966 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38687966 | 10.1021/acs.jmedchem.3c02469 | ADMET | 11 |
| 38687966 | 10.1021/acs.jmedchem.3c02469 | Replicase polyprotein 1ab | 1 |
| 38687966 | 10.1021/acs.jmedchem.3c02469 | SARS-CoV-2 | 1 |
| 38687966 | 10.1021/acs.jmedchem.3c02469 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine