Compound Detail
CHEMBL3037983
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CCCCCC[C@H]1C(=O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL3037983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUANDXJMFDLSLQ-RUSOHIBLSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
352.5
MW (Da)
4.35
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.24
EC50 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.89 | 7.89 | 12.9 | 1 |
| BC CHEMBL613535 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 12.9 | nM | 7.89 | Antimalarial activity against Plasmodium falciparum | 11741486 |
| BC | IC50 | = | 5700.0 | nM | 5.24 | Cytotoxicity against BC cells. | 11741486 |
| ADMET | IC50 | = | 6200.0 | nM | 5.21 | Cytotoxicity against KB cells. | 11741486 |
| Vero | IC50 | = | 16000.0 | nM | 4.8 | 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 |
| 33508479 | 10.1016/j.ejmech.2021.113193 | Plasmodium berghei | 1 |
Data from ChEMBL 36 via Core Engine