Compound Detail
CHEMBL4793916
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Basic Information
| ChEMBL ID | CHEMBL4793916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKHDVCAJNNWLPS-UHFFFAOYSA-N |
| Parent Compound | CHEMBL537152 |
| Active Moiety | CHEMBL537152 |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
383.7
MW (Da)
4.45
ALogP
3
HBA
2
HBD
37.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.0
Ki 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Cruzipain CHEMBL3563 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
| Cruzipain CHEMBL3563 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
| Rhodesain CHEMBL4188 | IC50 | 4.28 | 4.28 | 53000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 100.0 | nM | 7.0 | Trypanocidal activity activity against Trypanosoma brucei brucei Squib 427 asses... | 31284086 |
| Trypanosoma brucei rhodesiense | IC50 | = | 100.0 | nM | 7.0 | Trypanocidal activity activity against Trypanosoma brucei rhodesiense STI B900 a... | 31284086 |
| Trypanosoma cruzi | IC50 | = | 1000.0 | nM | 6.0 | Trypanocidal activity activity against Trypanosoma cruzi Tulahuen C4 assessed as... | 31284086 |
| Cruzipain | Ki | = | 3000.0 | nM | 5.52 | Competitive inhibition of recombinant Trypanosoma cruzi cruzain by Lineweaver-Bu... | 31284086 |
| Cruzipain | IC50 | = | 26000.0 | nM | 4.58 | Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate ... | 31284086 |
| Rhodesain | IC50 | = | 53000.0 | nM | 4.28 | Inhibition of recombinant Trypanosoma brucei rhodesain expressed in Pichia pasto... | 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 | 7 |
| 31284086 | 10.1016/j.ejmech.2019.06.062 | Trypanosoma cruzi | 5 |
| 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 | Peritoneal macrophage | 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 |
| 31284086 | 10.1016/j.ejmech.2019.06.062 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine