Compound Detail
CHEMBL2315035
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CCOC(=O)N[C@@H](C)C(=O)N[C@@H](CC1CCNC1=O)C(O)(C(=O)NC1CC1)S(=O)(=O)[O-].[Na+]
Basic Information
| ChEMBL ID | CHEMBL2315035 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNBGBRUWACCDFI-HUFKMFDISA-M |
| Parent Compound | CHEMBL2364769 |
| Active Moiety | CHEMBL2364769 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
-2.01
ALogP
8
HBA
6
HBD
200.2
PSA (Ų)
0.20
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 5300.0 | nM | 5.28 | Inhibition of Norovirus recombinant 3CL protease using Edans-EPDFHLQGPEDLAK-Dabc... | 23218713 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23218713 | 10.1016/j.bmcl.2012.11.026 | ADMET | 1 |
| 23218713 | 10.1016/j.bmcl.2012.11.026 | NON-PROTEIN TARGET | 1 |
| 23218713 | 10.1016/j.bmcl.2012.11.026 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine