Compound Detail
CHEMBL4868590
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CC(C)(C)C(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL4868590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJLYBHKPSKVEKR-DOVBMPENSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
504.7
MW (Da)
1.78
ALogP
5
HBA
3
HBD
138.7
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.38 | 5.38 | 4130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 4130.0 | nM | 5.38 | Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) ... | 34271072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34271072 | 10.1016/j.bmcl.2021.128263 | Replicase polyprotein 1ab | 2 |
Data from ChEMBL 36 via Core Engine