Compound Detail
CHEMBL5395936
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CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#CC(F)(F)F)C[C@@H]1CCNC1=O)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL5395936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBEBWEDMRCKFAH-FHULIHMCSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
566.5
MW (Da)
2.14
ALogP
4
HBA
3
HBD
107.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.77
EC50 1 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.77 | 6.6433 | 170.0 | 3 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 170.0 | nM | 6.77 | Inhibition of hexa-His tagged SARS-COV2 main protease expressed in Escherichia c... | 37595260 |
| Replicase polyprotein 1ab | IC50 | = | 230.0 | nM | 6.64 | Inhibition of C-terminal recombinant SARS-CoV-2 main protease using ALNDFSNSGSDV... | 36757959 |
| Replicase polyprotein 1ab | IC50 | = | 300.0 | nM | 6.52 | Inhibition of hexa-His tagged SARS-COV2 main protease expressed in Escherichia c... | 37595260 |
| SARS-CoV-2 | EC50 | = | 5100.0 | nM | 5.29 | Antiviral activity against SARS-CoV-2 Victoria infected in African green monkey ... | 36757959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37595260 | 10.1021/acs.jmedchem.3c00810 | Replicase polyprotein 1ab | 3 |
| 36757959 | 10.1021/acs.jmedchem.2c01627 | Replicase polyprotein 1ab | 2 |
| 36757959 | 10.1021/acs.jmedchem.2c01627 | SARS-CoV-2 | 1 |
| 36757959 | 10.1021/acs.jmedchem.2c01627 | Unchecked | 1 |
| 37595260 | 10.1021/acs.jmedchem.3c00810 | SARS-CoV-2 | 1 |
| 37595260 | 10.1021/acs.jmedchem.3c00810 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine