Compound Detail
CHEMBL4857068
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4857068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYMYINLXOFGBOV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
4.18
ALogP
4
HBA
1
HBD
82.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | Ki | 5.4 | 5.4 | 3981.1 | 1 |
| Cathepsin K CHEMBL268 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
| Cruzipain CHEMBL3563 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | Ki | = | 3981.07 | nM | 5.4 | Inhibition of recombinant human liver CatS using Z-FR-AMC as substrate by fluore... | 33991733 |
| Cruzipain | Ki | = | 10000.0 | nM | 5.0 | Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate by fluoresce... | 33991733 |
| Cathepsin K | Ki | = | 10000.0 | nM | 5.0 | Inhibition of recombinant human liver CatK using Z-FR-AMC as substrate by fluore... | 33991733 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33991733 | 10.1016/j.bmc.2021.116211 | Cruzipain | 1 |
| 33991733 | 10.1016/j.bmc.2021.116211 | Cathepsin K | 1 |
| 33991733 | 10.1016/j.bmc.2021.116211 | Cathepsin S | 1 |
| 33991733 | 10.1016/j.bmc.2021.116211 | Procathepsin L | 1 |
| 33991733 | 10.1016/j.bmc.2021.116211 | Cathepsin B | 1 |
Data from ChEMBL 36 via Core Engine