Compound Detail
CHEMBL2028922
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CC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL2028922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEGQWNGJSDVTNZ-SFTDATJTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
1.41
ALogP
4
HBA
5
HBD
128.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Papain CHEMBL4779 | Ki | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Papain | Ki | = | 30.0 | nM | 7.52 | In vitro inhibition of papain. | 12213061 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12213061 | 10.1021/jm020850k | Papain | 1 |
Data from ChEMBL 36 via Core Engine