Compound Detail
CHEMBL1213590
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C[C@@H]1CC[C@H]2[C@@H](CCCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
Basic Information
| ChEMBL ID | CHEMBL1213590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJGALAVALLVPKP-RMIJPSTDSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
522.5
MW (Da)
6.44
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.26
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.8 | 7.765 | 16.0 | 2 |
| Leishmania donovani CHEMBL367 | IC50 | 4.85 | 4.845 | 14000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 16.0 | nM | 7.8 | In vitro antimalarial activity against chloroquine-resistant Plasmodium falcipar... | 13678403 |
| Plasmodium falciparum | IC50 | = | 18.8 | nM | 7.73 | In vitro antimalarial activity against chloroquine-sensitive Plasmodium falcipar... | 13678403 |
| Leishmania donovani | IC50 | = | 14000.0 | nM | 4.85 | Antimicrobial activity against Leishmania donovani | 20185316 |
| Leishmania donovani | IC50 | = | 14400.0 | nM | 4.84 | Antileishmanial activity of compound against leishmania donovani was determined ... | 13678403 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 13678403 | 10.1021/jm030181q | Plasmodium falciparum | 2 |
| 13678403 | 10.1021/jm030181q | Leishmania donovani | 1 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Leishmania donovani | 1 |
Data from ChEMBL 36 via Core Engine