Compound Detail
CHEMBL4162116
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C/C1=C/C(=O)O[C@H](CCC[C@@H](O)CCC[C@@H](O)CCC[C@@H](O)CCC[C@H](O)C(C)(C)C)C[C@@H](O)C[C@H](O)CCC[C@@H](O)CCC[C@@H](O)C[C@@H](O)CCCCC1
Basic Information
| ChEMBL ID | CHEMBL4162116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBOIIYFHQBOEPC-IFYMMUEESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
789.1
MW (Da)
6.29
ALogP
11
HBA
9
HBD
208.4
PSA (Ų)
0.08
QED
4
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 5700.0 | nM | 5.24 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum HB3 by... | 29327931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29327931 | 10.1021/acs.jnatprod.7b00917 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine