Compound Detail
CHEMBL4857345
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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC(C)C
Basic Information
| ChEMBL ID | CHEMBL4857345 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEVXFSPURLYARR-QORCZRPOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
601.8
MW (Da)
1.96
ALogP
7
HBA
5
HBD
171.8
PSA (Ų)
0.18
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 7.0 | nM | 8.15 | Inhibition of SARS coronavirus 1 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans... | 34271072 |
| Replicase polyprotein 1ab | IC50 | = | 65.0 | nM | 7.19 | Inhibition of SARS-CoV-2 3CLpro preincubated for 30 mins followed by addition of... | 34271072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34271072 | 10.1016/j.bmcl.2021.128263 | Replicase polyprotein 1ab | 1 |
| 34271072 | 10.1016/j.bmcl.2021.128263 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine