Compound Detail
CHEMBL3392936
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CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL3392936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGTVWKLGGCQMBR-PZESTUNMSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
332.5
MW (Da)
4.99
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.26 | 5.26 | 5470.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.63 | 4.63 | 23490.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 4.37 | 4.37 | 42460.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.19 | 4.19 | 64960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 5470.0 | nM | 5.26 | DNDI: HAT in Vitro, 72 hour | - |
| NON-PROTEIN TARGET | IC50 | = | 23490.0 | nM | 4.63 | DNDI: Cytotoxicity in Vitro, 72 hour, in rat skeletal myoblast cells | - |
| Leishmania donovani | IC50 | = | 42460.0 | nM | 4.37 | DNDI: Leish (axenic) in Vitro, 72 hour | - |
| Trypanosoma cruzi | IC50 | = | 64960.0 | nM | 4.19 | DNDI: Chagas in Vitro, 96 hour | - |
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 brucei rhodesiense | 1 |
| - | 10.6019/CHEMBL3392926 | Trypanosoma cruzi | 1 |
Data from ChEMBL 36 via Core Engine