Compound Detail
CHEMBL487366
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C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](O)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
Basic Information
| ChEMBL ID | CHEMBL487366 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIBVJNZRWNQQLH-GFVCXMRRSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
926.1
MW (Da)
-0.36
ALogP
18
HBA
13
HBD
339.8
PSA (Ų)
0.16
QED
3
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 6.51 | 6.49 | 310.0 | 2 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.99 | 4.71 | 10270.0 | 3 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.25 | 4.25 | 56690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 310.0 | nM | 6.51 | DNDI: Leish (macro) in Vitro, 96 hour | - |
| Leishmania donovani | IC50 | = | 340.0 | nM | 6.47 | DNDI: Leish (axenic) in Vitro, 72 hour | - |
| Trypanosoma brucei rhodesiense | IC50 | = | 760.0 | nM | 6.12 | DNDI: HAT in Vitro, 72 hour | - |
| Plasmodium falciparum | IC50 | = | 800.0 | nM | 6.1 | DNDI: Malaria in Vitro, 72 hour | - |
| NON-PROTEIN TARGET | IC50 | = | 10270.0 | nM | 4.99 | DNDI: Cytotoxicity in Vitro, 72 hour, in rat skeletal myoblast cells | - |
| NON-PROTEIN TARGET | IC50 | = | 22390.0 | nM | 4.65 | DNDI: Cytotoxicity in Vitro, 96 hour, in primary peritoneal mouse macrophages | - |
| NON-PROTEIN TARGET | IC50 | = | 32400.0 | nM | 4.49 | DNDI: Cytotoxicity in Vitro, 96 hour, in mouse macrophages (infected-amastigotes... | - |
| Trypanosoma cruzi | IC50 | = | 56690.0 | nM | 4.25 | DNDI: Chagas in Vitro, 96 hour | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3392926 | NON-PROTEIN TARGET | 3 |
| - | 10.6019/CHEMBL3392926 | Leishmania donovani | 2 |
| - | 10.6019/CHEMBL3392926 | Trypanosoma cruzi | 1 |
| - | 10.6019/CHEMBL3392926 | Plasmodium falciparum | 1 |
| - | 10.6019/CHEMBL3392926 | Trypanosoma brucei rhodesiense | 1 |
Data from ChEMBL 36 via Core Engine