Compound Detail
CHEMBL5438575
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CC(C)(C)NC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CCC1
Basic Information
| ChEMBL ID | CHEMBL5438575 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEPDINKBBXBPJN-RABCQHRBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
599.6
MW (Da)
0.96
ALogP
6
HBA
4
HBD
153.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.98 | 6.98 | 104.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 104.0 | nM | 6.98 | Inhibition of SARS CoV-2 main protease preincubated for 30 min followed by subst... | 37182612 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37182612 | 10.1016/j.bmcl.2023.129324 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine