Compound Detail
CHEMBL5289454
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CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](/C=C/C(=O)C1CC1)C[C@@H]1CCNC1=O
Basic Information
| ChEMBL ID | CHEMBL5289454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNXKOEYVHXVWMD-PQMSBYLUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
626.8
MW (Da)
3.56
ALogP
7
HBA
4
HBD
151.9
PSA (Ų)
0.20
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.0 | 7.0 | 99.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 99.0 | nM | 7.0 | Binding affinity to SARS CoV Main protease incubated for 20 mins by reverse-phas... | 34798775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34798775 | 10.1021/acs.jmedchem.1c00409 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine