Compound Detail
CHEMBL3338086
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CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@](C)(CN3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)[C@@H]1CC2
Basic Information
| ChEMBL ID | CHEMBL3338086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKYISKSVZJNLHF-YCTYLWGJSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
569.4
MW (Da)
8.44
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.66
EC50 2 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 4.82 | 4.82 | 15000.0 | 2 |
| Jurkat CHEMBL397 | IC50 | 4.66 | 4.66 | 21900.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 15000.0 | nM | 4.82 | 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 |
| Jurkat | IC50 | = | 21900.0 | nM | 4.66 | Cytotoxicity against human Jurkat cells assessed as cell growth inhibition after... | 26638041 |
| HeLa | IC50 | = | 29000.0 | nM | 4.54 | Cytotoxicity against human HeLa cells assessed as cell growth inhibition after 4... | 26638041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25316317 | 10.1016/j.bmcl.2014.09.061 | NON-PROTEIN TARGET | 2 |
| 25316317 | 10.1016/j.bmcl.2014.09.061 | Plasmodium falciparum | 2 |
| 26638041 | 10.1016/j.ejmech.2015.11.009 | Jurkat | 2 |
| 26638041 | 10.1016/j.ejmech.2015.11.009 | HeLa | 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 | 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