Compound Detail
CHEMBL5176330
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Cc1ccc(/C=C/C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCCNC2=O)C(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL5176330 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSIVDNLIQZZKPL-YGIXKJNTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
526.7
MW (Da)
2.28
ALogP
5
HBA
4
HBD
133.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.71 | 6.71 | 196.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 196.0 | nM | 6.71 | Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) c... | 35635946 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35635946 | 10.1016/j.ejmech.2022.114458 | Replicase polyprotein 1ab | 1 |
| 35635946 | 10.1016/j.ejmech.2022.114458 | A549 | 1 |
| 35635946 | 10.1016/j.ejmech.2022.114458 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine