Compound Detail
CHEMBL4752430
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Basic Information
| ChEMBL ID | CHEMBL4752430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUJRINHGQAHHCG-HNNXBMFYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
367.4
MW (Da)
1.70
ALogP
5
HBA
2
HBD
99.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.4 | 7.4 | 39.8 | 1 |
| Cruzipain CHEMBL3563 | Ki | 7.2 | 7.2 | 63.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | Ki | = | 3.981 | nM | 8.4 | Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as subs... | 33038787 |
| Unchecked | Ki | = | 39.81 | nM | 7.4 | Inhibition of Leishmania mexicana CPB delta CTE mutant using Z-Phe-Arg-7-amido-4... | 33038787 |
| Cruzipain | Ki | = | 63.1 | nM | 7.2 | Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-me... | 33038787 |
| Cruzipain | Ki | = | 63.1 | nM | 7.2 | Binding affinity to Trypanosoma cruzi Cruzain assessed as inhibition constant | 30282318 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33038787 | 10.1016/j.bmc.2020.115743 | Unchecked | 1 |
| 33038787 | 10.1016/j.bmc.2020.115743 | Procathepsin L | 1 |
| 33038787 | 10.1016/j.bmc.2020.115743 | Cruzipain | 1 |
| 30282318 | 10.1016/j.ejmech.2018.08.079 | Cruzipain | 1 |
Data from ChEMBL 36 via Core Engine