Compound Detail
CHEMBL4861436
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Basic Information
| ChEMBL ID | CHEMBL4861436 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNYJIQSFPVUFDT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
307.4
MW (Da)
1.97
ALogP
3
HBA
1
HBD
73.2
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | Ki | 6.2 | 6.2 | 631.0 | 1 |
| Cathepsin S CHEMBL2954 | Ki | 5.3 | 5.3 | 5011.9 | 1 |
| Cruzipain CHEMBL3563 | Ki | 5.2 | 5.2 | 6309.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | Ki | = | 630.96 | nM | 6.2 | Inhibition of recombinant human liver CatL using Z-FR-AMC as substrate by fluore... | 33991733 |
| Cathepsin S | Ki | = | 5011.87 | nM | 5.3 | Inhibition of recombinant human liver CatS using Z-FR-AMC as substrate by fluore... | 33991733 |
| Cruzipain | Ki | = | 6309.57 | nM | 5.2 | Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate by fluoresce... | 33991733 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33991733 | 10.1016/j.bmc.2021.116211 | Cruzipain | 1 |
| 33991733 | 10.1016/j.bmc.2021.116211 | Procathepsin L | 1 |
| 33991733 | 10.1016/j.bmc.2021.116211 | Cathepsin S | 1 |
| 33991733 | 10.1016/j.bmc.2021.116211 | Cathepsin B | 1 |
| 33991733 | 10.1016/j.bmc.2021.116211 | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine