Compound Detail
CHEMBL114616
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O=C(C[S+]([O-])C[C@H](O)COP(=O)(OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL114616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFRIKMBFSDLBHX-NNHKGWTCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
532.5
MW (Da)
4.40
ALogP
8
HBA
1
HBD
114.3
PSA (Ų)
0.17
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | IC50 | 4.09 | 4.09 | 82000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | IC50 | = | 82000.0 | nM | 4.09 | In vitro antiparasitic activity was determined against Trypanosoma brucei | 15189039 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15189039 | 10.1021/jm031066i | 6-phosphogluconate dehydrogenase, decarboxylating | 2 |
| 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