Compound Detail
CHEMBL554867
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C[C@@H]1CC[C@H]2[C@@H](CCCc3ccc(N(C)C)cc3)C(=O)O[C@@H]3O[C@@]4(C)CCC1[C@]32OO4.Cl
Basic Information
| ChEMBL ID | CHEMBL554867 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLKVUKIMUQRRFY-WGBAZOKYSA-N |
| Parent Compound | CHEMBL535892 |
| Active Moiety | CHEMBL535892 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
429.6
MW (Da)
4.46
ALogP
6
HBA
0
HBD
57.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.95 | 7.755 | 11.3 | 2 |
| Leishmania donovani CHEMBL367 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 11.3 | nM | 7.95 | In vitro antimalarial activity against chloroquine-resistant Plasmodium falcipar... | 13678403 |
| Plasmodium falciparum | IC50 | = | 27.8 | nM | 7.56 | In vitro antimalarial activity against chloroquine-sensitive Plasmodium falcipar... | 13678403 |
| Leishmania donovani | IC50 | = | 1900.0 | nM | 5.72 | 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 |
Data from ChEMBL 36 via Core Engine