Compound Detail
CHEMBL5595086
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COC(=O)N[C@H](C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL5595086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQSNHTMXKHXQRH-AICCOOGYSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
475.5
MW (Da)
0.68
ALogP
6
HBA
3
HBD
140.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.31
Ki 1 meas. best 7.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 7.88 | 7.88 | 13.3 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.31 | 6.31 | 488.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.12 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | Ki | = | 13.27 | nM | 7.88 | Inhibition of SARS-Cov-2 MPro assessed as inhibition constant by FRET assay | 38687966 |
| SARS-CoV-2 | EC50 | = | 488.0 | nM | 6.31 | 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 | 2 |
| 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