Compound Detail
CHEMBL242863
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Basic Information
| ChEMBL ID | CHEMBL242863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBQCWSGRNIOFFC-NSHDSACASA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
233.3
MW (Da)
1.30
ALogP
2
HBA
1
HBD
57.6
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 4.86
Ki 1 meas. best 4.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | EC50 | 4.86 | 4.86 | 13800.0 | 1 |
| Leishmania major CHEMBL612879 | EC50 | 4.84 | 4.84 | 14500.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | EC50 | 4.39 | 4.39 | 40800.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 4.33 | 4.33 | 46500.0 | 1 |
| Xaa-Pro dipeptidase CHEMBL4185 | Ki | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | EC50 | = | 13800.0 | nM | 4.86 | Antileishmanial activity against promastigote form of Leishmania donovani assess... | 39013490 |
| Leishmania major | EC50 | = | 14500.0 | nM | 4.84 | Antileishmanial activity against promastigote form of Leishmania major Freidlin ... | 39013490 |
| Trypanosoma brucei | EC50 | = | 40800.0 | nM | 4.39 | Antitrypanosomal activity against bloodstream trypomastigote form of Trypanosoma... | 39013490 |
| Trypanosoma cruzi | EC50 | = | 46500.0 | nM | 4.33 | Antitrypanosomal activity against epimastigote form of Trypanosoma cruzi CL Bren... | 39013490 |
| Xaa-Pro dipeptidase | Ki | = | 90000.0 | nM | 4.05 | Binding affinity to prolidase (unknown origin) assessed as inhibition constant | 38996544 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17045703 | 10.1016/j.ejmech.2006.08.016 | Rattus norvegicus | 2 |
| 17045703 | 10.1016/j.ejmech.2006.08.016 | Unchecked | 1 |
| 32203787 | 10.1016/j.ejmech.2020.112206 | Epoxide hydrolase 1 | 1 |
| 38996544 | 10.1016/j.bmc.2024.117833 | Xaa-Pro dipeptidase | 1 |
| 39013490 | 10.1016/j.bmcl.2024.129883 | HeLa | 1 |
| 39013490 | 10.1016/j.bmcl.2024.129883 | Trypanosoma brucei | 1 |
| 39013490 | 10.1016/j.bmcl.2024.129883 | Trypanosoma cruzi | 1 |
| 39013490 | 10.1016/j.bmcl.2024.129883 | Leishmania major | 1 |
| 39013490 | 10.1016/j.bmcl.2024.129883 | Leishmania donovani | 1 |
Data from ChEMBL 36 via Core Engine