Compound Detail
CHEMBL531738
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 | CHEMBL531738 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPWXHTXMBIOHKI-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
395.9
MW (Da)
3.28
ALogP
6
HBA
2
HBD
63.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.4
Ki 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Rhodesain CHEMBL4188 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.94 | 4.94 | 11500.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.77 | 4.77 | 16900.0 | 1 |
| Rhodesain CHEMBL4188 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
| Cruzipain CHEMBL3563 | IC50 | 4.29 | 4.29 | 51000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 400.0 | nM | 6.4 | Trypanocidal activity activity against Trypanosoma brucei rhodesiense STI B900 a... | 31284086 |
| Rhodesain | Ki | = | 10000.0 | nM | 5.0 | Mixed inhibition of recombinant Trypanosoma brucei rhodesain expressed in Pichia... | 31284086 |
| Trypanosoma brucei brucei | IC50 | = | 11500.0 | nM | 4.94 | Trypanocidal activity activity against Trypanosoma brucei brucei Squib 427 asses... | 31284086 |
| Trypanosoma cruzi | IC50 | = | 16900.0 | nM | 4.77 | Trypanocidal activity activity against Trypanosoma cruzi Tulahuen C4 assessed as... | 31284086 |
| Rhodesain | IC50 | = | 38000.0 | nM | 4.42 | Inhibition of recombinant Trypanosoma brucei rhodesain expressed in Pichia pasto... | 31284086 |
| Cruzipain | IC50 | = | 51000.0 | nM | 4.29 | Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate ... | 31284086 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31284086 | 10.1016/j.ejmech.2019.06.062 | Cruzipain | 13 |
| 31284086 | 10.1016/j.ejmech.2019.06.062 | Rhodesain | 8 |
| 31284086 | 10.1016/j.ejmech.2019.06.062 | Cathepsin S | 2 |
| 31284086 | 10.1016/j.ejmech.2019.06.062 | Cathepsin B | 2 |
| 31284086 | 10.1016/j.ejmech.2019.06.062 | Trypanosoma cruzi | 2 |
| 31284086 | 10.1016/j.ejmech.2019.06.062 | Trypanosoma brucei brucei | 1 |
| 31284086 | 10.1016/j.ejmech.2019.06.062 | Trypanosoma brucei rhodesiense | 1 |
Data from ChEMBL 36 via Core Engine