Compound Detail
CHEMBL5091761
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CC(C)(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL5091761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVBIORPDQBZAJP-PMACEKPBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
456.6
MW (Da)
3.51
ALogP
4
HBA
3
HBD
103.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.3 | 5.3 | 5010.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 5010.0 | nM | 5.3 | Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 ... | 34571172 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34571172 | 10.1016/j.ejmech.2021.113863 | Unchecked | 2 |
| 34571172 | 10.1016/j.ejmech.2021.113863 | SARS-CoV-2 | 2 |
| 34571172 | 10.1016/j.ejmech.2021.113863 | Vero | 2 |
| 34571172 | 10.1016/j.ejmech.2021.113863 | Spike glycoprotein | 1 |
Data from ChEMBL 36 via Core Engine