Compound Detail
CHEMBL5785413
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COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc12
Basic Information
| ChEMBL ID | CHEMBL5785413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXGYVCSOFAFCGA-DOXZYTNZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
2.25
ALogP
5
HBA
4
HBD
136.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 7.25 | 7.04 | 56.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | Ki | = | 56.0 | nM | 7.25 | SARS-CoV-2 Coronavirus 3C Protease FRET Assay: The proteolytic activity of the m... | - |
| Replicase polyprotein 1ab | Ki | = | 147.0 | nM | 6.83 | SARS-CoV-2 Coronavirus 3C Protease FRET Assay: The proteolytic activity of the m... | - |
Data from ChEMBL 36 via Core Engine