Compound Detail
CHEMBL5563513
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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)C3(c4ccccc4)CC3)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL5563513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKFAMVUEYKNAOA-JBDAPHQKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
437.5
MW (Da)
1.41
ALogP
4
HBA
2
HBD
95.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.71 | 6.71 | 196.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SARS-CoV-2 | EC50 | = | 196.0 | nM | 6.71 | Antiviral activity against SARS-CoV-2 USA-WA1/2020 infected in human HeLa cells ... | 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