Compound Detail
CHEMBL3037951
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C[C@@H]1CC[C@H]2[C@H](CCCCCCC[C@H]3C(=O)O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]3[C@@]46OO5)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
Basic Information
| ChEMBL ID | CHEMBL3037951 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKNBVEHDZHWVHW-XSMIKYKNSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
632.8
MW (Da)
6.49
ALogP
10
HBA
0
HBD
108.0
PSA (Ų)
0.17
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.44
EC50 1 meas. best 9.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 9.04 | 9.04 | 0.9 | 1 |
| BC CHEMBL613535 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| Vero CHEMBL391 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 0.91 | nM | 9.04 | Antimalarial activity against Plasmodium falciparum | 11741486 |
| BC | IC50 | = | 360.0 | nM | 6.44 | Cytotoxicity against BC cells. | 11741486 |
| ADMET | IC50 | = | 760.0 | nM | 6.12 | Cytotoxicity against KB cells. | 11741486 |
| Vero | IC50 | = | 2800.0 | nM | 5.55 | 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