Compound Detail
CHEMBL5270522
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CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)COc3cc(F)cc(F)c3)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL5270522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEPIMNAFLOXIEZ-KIFLDFMFSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
463.5
MW (Da)
1.04
ALogP
5
HBA
2
HBD
104.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.79
IC50 1 meas. best 7.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.73 | 7.73 | 18.5 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.79 | 5.79 | 1640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 18.5 | nM | 7.73 | Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay | 34798775 |
| SARS-CoV-2 | EC50 | = | 1640.0 | nM | 5.79 | Antiviral activity against SARS CoV-2 strain 107 infected in African green monke... | 34798775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34798775 | 10.1021/acs.jmedchem.1c00409 | Replicase polyprotein 1ab | 1 |
| 34798775 | 10.1021/acs.jmedchem.1c00409 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine