Compound Detail
CHEMBL90866
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Basic Information
| ChEMBL ID | CHEMBL90866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKKISLULTIRJOZ-UKTHLTGXSA-N |
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
241.8
MW (Da)
2.70
ALogP
2
HBA
2
HBD
50.7
PSA (Ų)
0.36
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cruzipain CHEMBL3563 | IC50 | 6.66 | 6.08 | 218.8 | 7 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cruzipain | IC50 | = | 220.0 | nM | 6.66 | Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain... | 12061873 |
| Cruzipain | IC50 | = | 218.78 | nM | 6.66 | Inhibition of recombinant Trypanosoma cruzi Tulahuen 2 cruzain incubated for 5 m... | 35334448 |
| Cruzipain | IC50 | = | 220.0 | nM | 6.66 | Inhibition of recombinant Trypanosoma cruzi Tulahuen 2 cruzain incubated for 5 m... | 35334448 |
| Cruzipain | IC50 | = | 220.0 | nM | 6.66 | Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-Phe-Arg-AMC as sub... | 37054562 |
| Cruzipain | IC50 | = | 219.79 | nM | 6.66 | Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-Phe-Arg-AMC as sub... | 37054562 |
| Cruzipain | IC50 | = | 23442.29 | nM | 4.63 | Inhibition of epimastigote form of Trypanosoma cruzi Tulahuen 2 cruzain assessed... | 35334448 |
| Cruzipain | IC50 | = | 23200.0 | nM | 4.63 | Inhibition of epimastigote form of Trypanosoma cruzi Tulahuen 2 cruzain assessed... | 35334448 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35334448 | 10.1016/j.bmc.2022.116708 | Cruzipain | 4 |
| 37054562 | 10.1016/j.ejmech.2023.115345 | Cruzipain | 2 |
| 12061873 | 10.1021/jm010459j | Cruzipain | 1 |
| 12061873 | 10.1021/jm010459j | Trypanosoma cruzi | 1 |
| 12061873 | 10.1021/jm010459j | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine