Compound Detail
CHEMBL183041
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CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)=C(O)O1
Basic Information
| ChEMBL ID | CHEMBL183041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZPXPXAGXYTROM-FYBSXPHGSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
602.7
MW (Da)
7.33
ALogP
6
HBA
2
HBD
105.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 5.79 | 5.79 | 1640.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.58 | 4.58 | 26380.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.55 | 4.55 | 28210.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.35 | 4.35 | 44630.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.27 | 4.27 | 53430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 1640.0 | nM | 5.79 | DNDI: Leish (axenic) in Vitro, 72 hour | - |
| Trypanosoma brucei rhodesiense | IC50 | = | 26380.0 | nM | 4.58 | DNDI: HAT in Vitro, 72 hour | - |
| Trypanosoma cruzi | IC50 | = | 28210.0 | nM | 4.55 | DNDI: Chagas in Vitro, 96 hour | - |
| Plasmodium falciparum | IC50 | = | 44630.0 | nM | 4.35 | DNDI: Malaria in Vitro, 72 hour | - |
| NON-PROTEIN TARGET | IC50 | = | 53430.0 | nM | 4.27 | DNDI: Cytotoxicity in Vitro, 72 hour, in rat skeletal myoblast cells | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3392926 | Leishmania donovani | 2 |
| - | 10.6019/CHEMBL3392926 | NON-PROTEIN TARGET | 2 |
| - | 10.6019/CHEMBL3392926 | Plasmodium falciparum | 1 |
| - | 10.6019/CHEMBL3392926 | Trypanosoma cruzi | 1 |
| - | 10.6019/CHEMBL3392926 | Trypanosoma brucei rhodesiense | 1 |
Data from ChEMBL 36 via Core Engine