Compound Detail
CHEMBL119515
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Basic Information
| ChEMBL ID | CHEMBL119515 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDHPGKMAVWLLPZ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
281.3
MW (Da)
2.55
ALogP
4
HBA
0
HBD
63.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.52
Ki 1 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chymotrypsinogen B CHEMBL4796 | Ki | 5.42 | 5.42 | 3800.0 | 1 |
| Rhodesain CHEMBL4188 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chymotrypsinogen B | Ki | = | 3800.0 | nM | 5.42 | Inhibition constant against alpha-chymotrypsin | - |
| Rhodesain | IC50 | = | 30000.0 | nM | 4.52 | Inhibitory activity against Trypanosoma brucei rhodesiense cysteine protease rho... | 14505663 |
| Unchecked | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of Trypanosoma brucei rhodesain | 23611656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(94)00464-Q | Chymotrypsinogen B | 5 |
| 14505663 | 10.1016/s0960-894x(03)00756-x | Cruzipain | 1 |
| 14505663 | 10.1016/s0960-894x(03)00756-x | Falcipain 2 | 1 |
| 14505663 | 10.1016/s0960-894x(03)00756-x | Rhodesain | 1 |
| 23611656 | 10.1021/jm301424d | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine