Compound Detail
CHEMBL200549
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Basic Information
| ChEMBL ID | CHEMBL200549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNGKZFARHLWXIK-ZDUSSCGKSA-N |
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
321.4
MW (Da)
1.90
ALogP
4
HBA
2
HBD
91.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.31
EC50 4 meas. best 4.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.31 | 7.31 | 49.2 | 1 |
| Papain CHEMBL4779 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| Procathepsin L CHEMBL2113 | Ki | 6.33 | 6.33 | 470.0 | 1 |
| Cathepsin S CHEMBL2954 | Ki | 6.11 | 6.11 | 770.0 | 1 |
| Cathepsin K CHEMBL268 | Ki | 5.48 | 5.48 | 3300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.16 | 4.135 | 70000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 49.2 | nM | 7.31 | Inhibition of Trypanosoma brucei rhodesain using Cbz-Phe-Arg-AMC as substrate by... | 27890381 |
| Papain | Ki | = | 400.0 | nM | 6.4 | Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate | 16302809 |
| Procathepsin L | Ki | = | 470.0 | nM | 6.33 | Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate | 16302809 |
| Cathepsin S | Ki | = | 770.0 | nM | 6.11 | Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrat... | 16302809 |
| Cathepsin K | Ki | = | 3300.0 | nM | 5.48 | Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate | 16302809 |
| NON-PROTEIN TARGET | EC50 | = | 70000.0 | nM | 4.16 | Antitrypanosomal activity against Trypanosoma brucei brucei Trypanosoma brucei b... | 27890381 |
| NON-PROTEIN TARGET | EC50 | = | 77000.0 | nM | 4.11 | Antitrypanosomal activity against Trypanosoma brucei brucei BS449 measured after... | 27890381 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27890381 | 10.1016/j.bmcl.2016.11.036 | NON-PROTEIN TARGET | 5 |
| 27890381 | 10.1016/j.bmcl.2016.11.036 | Unchecked | 2 |
| 16302809 | 10.1021/jm050686b | Papain | 1 |
| 16302809 | 10.1021/jm050686b | Procathepsin L | 1 |
| 16302809 | 10.1021/jm050686b | Cathepsin S | 1 |
| 16302809 | 10.1021/jm050686b | Cathepsin K | 1 |
| 27890381 | 10.1016/j.bmcl.2016.11.036 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine