Compound Detail
CHEMBL2316454
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COc1ccc(OCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2ncc(-c3ccc(Cl)cc3)s2)C(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL2316454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXBSWRWNRNLZAM-RONPGKLQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
726.3
MW (Da)
4.42
ALogP
9
HBA
4
HBD
164.8
PSA (Ų)
0.15
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1300.0 | nM | 5.89 | Inhibition of SARS coronavirus 3C-like protease R188I mutant using Dabcyl- KTSAV... | 23245752 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23245752 | 10.1016/j.bmc.2012.11.017 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine