Compound Detail
CHEMBL3143130
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CCOC(=O)NNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3143130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCIRNXXUWFWJAR-KBPBESRZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
1.84
ALogP
6
HBA
4
HBD
134.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Papain CHEMBL4779 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Cathepsin K CHEMBL268 | Ki | 7.21 | 7.21 | 61.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Papain | Ki | = | 24.0 | nM | 7.62 | In vitro inhibition of papain. | 12213061 |
| Cathepsin K | Ki | = | 61.0 | nM | 7.21 | Inhibition of Human Cathepsin K | 12213061 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12213061 | 10.1021/jm020850k | Papain | 1 |
| 12213061 | 10.1021/jm020850k | Cathepsin B | 1 |
| 12213061 | 10.1021/jm020850k | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine