Compound Detail
CHEMBL2316756
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CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nccs1
Basic Information
| ChEMBL ID | CHEMBL2316756 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | JBDKOUHQPLAILD-UDIDDNNKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
630.7
MW (Da)
2.73
ALogP
10
HBA
4
HBD
198.7
PSA (Ų)
0.13
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 36000.0 | nM | 4.44 | Inhibition of SARS coronavirus 3C-like protease R188I mutant using H-TSAVLQSGFRK... | 23245752 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23245752 | 10.1016/j.bmc.2012.11.017 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine