Compound Detail
CHEMBL117876
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CC(=O)O[C@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)CSCC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL117876 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZDXEXPZTFDSDG-HHHXNRCGSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
5.95
ALogP
9
HBA
0
HBD
97.4
PSA (Ų)
0.16
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.21 | 4.21 | 62000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 28000.0 | nM | 4.55 | In vitro antiparasitic activity was determined against Leishmania donovani | 15189039 |
| Plasmodium falciparum | IC50 | = | 62000.0 | nM | 4.21 | In vitro antiparasitic activity against Plasmodium falciparum | 15189039 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15189039 | 10.1021/jm031066i | Trypanosoma brucei | 1 |
| 15189039 | 10.1021/jm031066i | Trypanosoma cruzi | 1 |
| 15189039 | 10.1021/jm031066i | Leishmania donovani | 1 |
| 15189039 | 10.1021/jm031066i | Plasmodium falciparum | 1 |
| 15189039 | 10.1021/jm031066i | L6 | 1 |
Data from ChEMBL 36 via Core Engine