Compound Detail
CHEMBL530354
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 | CHEMBL530354 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOCRZTZPMVOAGN-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
4.69
ALogP
5
HBA
3
HBD
70.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.75
EC50 1 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | EC50 | 5.23 | 5.23 | 5900.0 | 1 |
| Cruzipain CHEMBL3563 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Rhodesain CHEMBL4188 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | EC50 | = | 5900.0 | nM | 5.23 | Trypanocidal activity against amastigotes form of Trypanosoma cruzi CA-I/72 infe... | 34461718 |
| Cruzipain | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate ... | 34461718 |
| Rhodesain | IC50 | = | 23000.0 | nM | 4.64 | Inhibition of recombinant Trypanosoma brucei rhodesiense MVAT4 rhodesain express... | 34461718 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34461718 | 10.1021/acs.jmedchem.1c01151 | Cruzipain | 6 |
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| 34461718 | 10.1021/acs.jmedchem.1c01151 | Rhodesain | 2 |
| 20485427 | 10.1038/nature09107 | HepG2 | 1 |
| 20485427 | 10.1038/nature09107 | Unchecked | 1 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 1 |
| - | 10.6019/CHEMBL3433997 | Glucose transporter | 1 |
| - | 10.6019/CHEMBL3433997 | Solute carrier family 2, facilitated glucose transporter member 1 | 1 |
| 34461718 | 10.1021/acs.jmedchem.1c01151 | Trypanosoma cruzi | 1 |
| 34461718 | 10.1021/acs.jmedchem.1c01151 | C2C12 | 1 |
| 34461718 | 10.1021/acs.jmedchem.1c01151 | ADMET | 1 |
| 34461718 | 10.1021/acs.jmedchem.1c01151 | Trypanosoma brucei brucei | 1 |
Data from ChEMBL 36 via Core Engine