Compound Detail
CHEMBL2028908
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CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NNC(=O)N[C@@H](C)C(=O)NCC(N)=O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL2028908 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPGAIIGEIAEEEV-CHLMOITFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
705.8
MW (Da)
-1.67
ALogP
9
HBA
10
HBD
303.4
PSA (Ų)
0.03
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Papain CHEMBL4779 | Ki | 9.11 | 9.11 | 0.8 | 1 |
| Cathepsin K CHEMBL268 | Ki | 8.17 | 8.17 | 6.8 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 8.14 | 8.14 | 7.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Papain | Ki | = | 0.78 | nM | 9.11 | In vitro inhibition of papain. | 12213061 |
| Cathepsin K | Ki | = | 6.76 | nM | 8.17 | Inhibition of Human Cathepsin K | 12213061 |
| Cathepsin B | Ki | = | 7.29 | nM | 8.14 | Inhibition of Human Cathepsin B | 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