Compound Detail
CHEMBL3039774
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C[C@H]1[C@@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL3039774 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FIHJKUPKCHIPAT-HXMLZIBGSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
2.60
ALogP
7
HBA
1
HBD
100.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.05 | 5.05 | 8970.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.78 | 4.78 | 16780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 3.0 | nM | 8.52 | DNDI: Malaria in Vitro, 72 hour | - |
| Leishmania donovani | IC50 | = | 350.0 | nM | 6.46 | DNDI: Leish (axenic) in Vitro, 72 hour | - |
| NON-PROTEIN TARGET | IC50 | = | 780.0 | nM | 6.11 | DNDI: Cytotoxicity in Vitro, 72 hour, in rat skeletal myoblast cells | - |
| Trypanosoma cruzi | IC50 | = | 8970.0 | nM | 5.05 | DNDI: Chagas in Vitro, 96 hour | - |
| Trypanosoma brucei rhodesiense | IC50 | = | 16780.0 | nM | 4.78 | DNDI: HAT in Vitro, 72 hour | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3392926 | Leishmania donovani | 2 |
| - | 10.6019/CHEMBL3392926 | NON-PROTEIN TARGET | 2 |
| - | 10.6019/CHEMBL3392926 | Trypanosoma brucei rhodesiense | 1 |
| - | 10.6019/CHEMBL3392926 | Trypanosoma cruzi | 1 |
| - | 10.6019/CHEMBL3392926 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine