Compound Detail
CHEMBL5398911
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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)COC3CCCCC3)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL5398911 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCYDBFBHZYYSHN-UHBFJLORSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
1.03
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 5.44
IC50 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | EC50 | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 25.0 | nM | 7.6 | Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichi... | 37561993 |
| Replicase polyprotein 1ab | EC50 | = | 3600.0 | nM | 5.44 | Inhibition of eGFP-fused SARS-CoV-2 main protease transfected in HEK293T/17 cell... | 37561993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37561993 | 10.1021/acs.jmedchem.3c00221 | Replicase polyprotein 1ab | 2 |
Data from ChEMBL 36 via Core Engine