Compound Detail
CHEMBL3392929
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CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O
Basic Information
| ChEMBL ID | CHEMBL3392929 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATEBXHFBFRCZMA-GKADUICLSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
847.0
MW (Da)
4.62
ALogP
14
HBA
5
HBD
205.6
PSA (Ų)
0.26
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.8 | 5.8 | 1590.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.9 | 4.9 | 12610.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.56 | 4.56 | 27510.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 4.25 | 4.25 | 56430.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.21 | 4.21 | 60920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1590.0 | nM | 5.8 | DNDI: Malaria in Vitro, 72 hour | - |
| Trypanosoma brucei rhodesiense | IC50 | = | 12610.0 | nM | 4.9 | DNDI: HAT in Vitro, 72 hour | - |
| Trypanosoma cruzi | IC50 | = | 27510.0 | nM | 4.56 | DNDI: Chagas in Vitro, 96 hour | - |
| Leishmania donovani | IC50 | = | 56430.0 | nM | 4.25 | DNDI: Leish (axenic) in Vitro, 72 hour | - |
| NON-PROTEIN TARGET | IC50 | = | 60920.0 | nM | 4.21 | DNDI: Cytotoxicity in Vitro, 72 hour, in rat skeletal myoblast cells | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3392926 | NON-PROTEIN TARGET | 2 |
| - | 10.6019/CHEMBL3392926 | Leishmania donovani | 2 |
| - | 10.6019/CHEMBL3392926 | Plasmodium falciparum | 1 |
| - | 10.6019/CHEMBL3392926 | Trypanosoma cruzi | 1 |
| - | 10.6019/CHEMBL3392926 | Trypanosoma brucei rhodesiense | 1 |
| 22961681 | 10.1124/dmd.112.047068 | Bile salt export pump | 1 |
Data from ChEMBL 36 via Core Engine