Compound Detail
CHEMBL5271977
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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@H](C(=O)NCCc1cccc(F)c1)c1cccnc1
Basic Information
| ChEMBL ID | CHEMBL5271977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDIRCAZHIVHVPY-SANMLTNESA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
5.14
ALogP
3
HBA
1
HBD
62.3
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.54
Ki 1 meas. best 4.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.54 | 5.54 | 2860.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 4.42 | 4.42 | 38360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 2860.0 | nM | 5.54 | Inhibition of SARS-CoV-2 Main protease | 36169610 |
| Replicase polyprotein 1ab | Ki | = | 38360.0 | nM | 4.42 | Binding affinity to SARS-CoV-2 Main protease assessed as inhibition constant | 36169610 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36169610 | 10.1021/acs.jmedchem.2c01005 | Replicase polyprotein 1ab | 3 |
Data from ChEMBL 36 via Core Engine