Compound Detail
CHEMBL141328
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CC1CCC2C(CCCCCCCC3(CC4C(=O)OC5OC6(C)CCC7C(C)CCC4C57OO6)C(=O)OC4OC5(C)CCC6C(C)CCC3C46OO5)C(=O)OC3OC4(C)CCC1C32OO4
Basic Information
| ChEMBL ID | CHEMBL141328 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNTGRHJTKAHRDX-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
913.1
MW (Da)
8.64
ALogP
15
HBA
0
HBD
162.0
PSA (Ų)
0.09
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.7
EC50 1 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 8.51 | 8.51 | 3.1 | 1 |
| BC CHEMBL613535 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Vero CHEMBL391 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 3.1 | nM | 8.51 | Antimalarial activity against Plasmodium falciparum | 11741486 |
| BC | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against BC cells. | 11741486 |
| ADMET | IC50 | = | 2800.0 | nM | 5.55 | Cytotoxicity against KB cells. | 11741486 |
| Vero | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against vero cells. | 11741486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11741486 | 10.1021/jm0103007 | ADMET | 2 |
| 11741486 | 10.1021/jm0103007 | Plasmodium falciparum | 1 |
| 11741486 | 10.1021/jm0103007 | BC | 1 |
| 11741486 | 10.1021/jm0103007 | Vero | 1 |
Data from ChEMBL 36 via Core Engine