Compound Detail
CHEMBL2335725
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CC(C)=CCCC1(C)C=Cc2c(O)c(C(=O)/C=C/c3cc(C=O)ccc3O)cc(CC=C(C)C)c2O1
Basic Information
| ChEMBL ID | CHEMBL2335725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWMWJHLDQJMSFZ-ACCUITESSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
7.23
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.17
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.13 | 6.785 | 73.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 73.25 | nM | 7.13 | Antimalarial activity against schizont stage of chloroquine-sensitive Plasmodium... | 23270565 |
| Plasmodium falciparum | IC50 | = | 366.25 | nM | 6.44 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 aft... | 23270565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23270565 | 10.1021/jm300588j | Plasmodium falciparum | 4 |
| 23270565 | 10.1021/jm300588j | Plasmodium yoelii | 2 |
| 23270565 | 10.1021/jm300588j | Unchecked | 2 |
| 23270565 | 10.1021/jm300588j | ADMET | 1 |
Data from ChEMBL 36 via Core Engine