Compound Detail
CHEMBL579273
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Basic Information
| ChEMBL ID | CHEMBL579273 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFSBEGGQVWSXHN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
348.3
MW (Da)
3.86
ALogP
6
HBA
2
HBD
86.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cruzipain CHEMBL3563 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cruzipain | IC50 | = | 40.0 | nM | 7.4 | Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluor... | 19908842 |
| Unchecked | IC50 | = | 70.0 | nM | 7.16 | Inhibition of recombinant Trypanosoma brucei rhodesain after 5 mins by spectrofl... | 19908842 |
| Trypanosoma brucei brucei | IC50 | = | 25000.0 | nM | 4.6 | Antitrypanosomal activity against Trypanosoma brucei brucei 221 infected in huma... | 19908842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19908842 | 10.1021/jm901069a | Cruzipain | 2 |
| 19908842 | 10.1021/jm901069a | Unchecked | 2 |
| 19908842 | 10.1021/jm901069a | Trypanosoma cruzi | 2 |
| 19908842 | 10.1021/jm901069a | Trypanosoma brucei brucei | 1 |
| 19908842 | 10.1021/jm901069a | J774 | 1 |
Data from ChEMBL 36 via Core Engine