Compound Detail
CHEMBL5076044
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CC(C)C[C@H](NCc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5076044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXPOHKFQHCFTNK-PXLJZGITSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
572.8
MW (Da)
6.38
ALogP
3
HBA
4
HBD
86.0
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.63 | 4.63 | 23610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 23610.0 | nM | 4.63 | 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 |
Data from ChEMBL 36 via Core Engine