Compound Detail
CHEMBL3338083
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CC(=O)Oc1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(CN3C(=O)c4ccccc4C3=O)CCC[C@]21C
Basic Information
| ChEMBL ID | CHEMBL3338083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYFLVGZIGHHLST-BHBSRLOASA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
6.04
ALogP
4
HBA
0
HBD
63.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 5.68 | 5.25 | 2090.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 2090.0 | nM | 5.68 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 as... | 25316317 |
| Plasmodium falciparum | EC50 | = | 15000.0 | nM | 4.82 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 ass... | 25316317 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25316317 | 10.1016/j.bmcl.2014.09.061 | Plasmodium falciparum | 2 |
| 25316317 | 10.1016/j.bmcl.2014.09.061 | NON-PROTEIN TARGET | 2 |
| 26638041 | 10.1016/j.ejmech.2015.11.009 | Vero | 1 |
| 26638041 | 10.1016/j.ejmech.2015.11.009 | NON-PROTEIN TARGET | 1 |
| 26638041 | 10.1016/j.ejmech.2015.11.009 | Jurkat | 1 |
| 26638041 | 10.1016/j.ejmech.2015.11.009 | HeLa | 1 |
| 26638041 | 10.1016/j.ejmech.2015.11.009 | Candida tropicalis | 1 |
| 26638041 | 10.1016/j.ejmech.2015.11.009 | Candida parapsilosis | 1 |
| 26638041 | 10.1016/j.ejmech.2015.11.009 | Candida albicans | 1 |
| 26638041 | 10.1016/j.ejmech.2015.11.009 | Aspergillus terreus | 1 |
| 26638041 | 10.1016/j.ejmech.2015.11.009 | Aspergillus flavus | 1 |
| 26638041 | 10.1016/j.ejmech.2015.11.009 | Aspergillus fumigatus | 1 |
| 26638041 | 10.1016/j.ejmech.2015.11.009 | Fusarium oxysporum | 1 |
| 25316317 | 10.1016/j.bmcl.2014.09.061 | HEK293 | 1 |
| 25316317 | 10.1016/j.bmcl.2014.09.061 | BJ | 1 |
| 25316317 | 10.1016/j.bmcl.2014.09.061 | Raji | 1 |
| 25316317 | 10.1016/j.bmcl.2014.09.061 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine