Compound Detail
CHEMBL5277714
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CC(C)(C)OC(=O)Nc1cccn([C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NC2CC2)c1=O
Basic Information
| ChEMBL ID | CHEMBL5277714 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYNPCEUBSGNIIR-VJBMBRPKSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
585.7
MW (Da)
2.57
ALogP
8
HBA
4
HBD
164.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.62 | 5.62 | 2390.0 | 2 |
| Replicase polyprotein 1ab CHEMBL5118 | IC50 | 5.62 | 5.62 | 2390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 2390.0 | nM | 5.62 | Inhibition of recombinant SARS-COV2 main protease | 33486200 |
| Replicase polyprotein 1ab | IC50 | = | 2390.0 | nM | 5.62 | Inhibition of SARS-CoV-1 MPro | 37244162 |
| Replicase polyprotein 1ab | IC50 | = | 2390.0 | nM | 5.62 | Inhibition of SARS-CoV-2 Main protease by FRET assay | 37244162 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37244162 | 10.1016/j.ejmech.2023.115491 | Replicase polyprotein 1ab | 2 |
| 33486200 | 10.1016/j.ejmech.2021.113157 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine