Compound Detail
CHEMBL5890543
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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](Cn3cccn3)NC(=O)C(F)(F)F)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL5890543 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYZRWOMTSMYRCM-UYLCUJDWSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
523.5
MW (Da)
-0.05
ALogP
7
HBA
3
HBD
149.2
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 7.96 | 7.905 | 11.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | Ki | = | 11.0 | nM | 7.96 | SARS-CoV-2 Coronavirus 3C Protease FRET Assay: The proteolytic activity of the m... | - |
| Replicase polyprotein 1ab | Ki | = | 14.0 | nM | 7.85 | SARS-CoV-2 Coronavirus 3C Protease FRET Assay: The proteolytic activity of the m... | - |
Data from ChEMBL 36 via Core Engine