Compound Detail
CHEMBL140321
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CC1CCC2C(CC3(CCCCc4ccccc4)C(=O)OC4OC5(C)CCC6C(C)CCC3C46OO5)C(=O)OC3OC4(C)CCC1C32OO4
Basic Information
| ChEMBL ID | CHEMBL140321 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQWICQFZDCPUIL-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
680.8
MW (Da)
6.94
ALogP
10
HBA
0
HBD
108.0
PSA (Ų)
0.17
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.92
EC50 1 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 8.47 | 8.47 | 3.4 | 1 |
| BC CHEMBL613535 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Vero CHEMBL391 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| ADMET CHEMBL612558 | 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 | EC50 | = | 3.4 | nM | 8.47 | Antimalarial activity against Plasmodium falciparum | 11741486 |
| BC | IC50 | = | 1200.0 | nM | 5.92 | Cytotoxicity against BC cells. | 11741486 |
| Vero | IC50 | = | 2400.0 | nM | 5.62 | Cytotoxicity against vero cells. | 11741486 |
| ADMET | IC50 | = | 5700.0 | nM | 5.24 | Cytotoxicity against KB 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