Compound Detail
CHEMBL5574830
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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)C3CCCC3)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL5574830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKOVQLJVSWDKKY-WOYTXXSLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
389.5
MW (Da)
0.87
ALogP
4
HBA
2
HBD
95.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 210.0 | nM | 6.68 | Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Esch... | 38518735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38518735 | 10.1016/j.bmc.2023.117577 | Replicase polyprotein 1ab | 1 |
| 38518735 | 10.1016/j.bmc.2023.117577 | SARS-CoV-2 | 1 |
| 38518735 | 10.1016/j.bmc.2023.117577 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine