Compound Detail
CHEMBL3355357
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CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@](C)(CO)[C@@H]1[C@@H](O)C2=O
Basic Information
| ChEMBL ID | CHEMBL3355357 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFOWBLYDBYQWES-LWYYNNOASA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
3.13
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.15 | 4.7 | 7100.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 4.38 | 4.38 | 42100.0 | 1 |
| Superoxide dismutase [Cu-Zn] CHEMBL2354 | IC50 | 4.25 | 4.25 | 56600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 7100.0 | nM | 5.15 | Trypanocidal activity against intracellular amastigote form of Trypanosoma cruzi... | 25462275 |
| Trypanosoma cruzi | IC50 | = | 18700.0 | nM | 4.73 | Trypanocidal activity against epimastigote Trypanosoma cruzi IRHOD/CO/2008/SN3 | 25462275 |
| Unchecked | IC50 | = | 42100.0 | nM | 4.38 | Inhibition of Fe-SOD in Trypanosoma cruzi epimastigote | 25462275 |
| Superoxide dismutase [Cu-Zn] | IC50 | = | 56600.0 | nM | 4.25 | Inhibition of CuZn-SOD in human erythrocytes | 25462275 |
| Trypanosoma cruzi | IC50 | = | 59880.0 | nM | 4.22 | Antiparasitic activity against trypomastigote form of Trypanosoma cruzi IRHOD/CO... | 25462275 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25462275 | 10.1016/j.ejmech.2014.11.004 | Trypanosoma cruzi | 14 |
| 25462275 | 10.1016/j.ejmech.2014.11.004 | Mus musculus | 8 |
| 25462275 | 10.1016/j.ejmech.2014.11.004 | Unchecked | 5 |
| 25462275 | 10.1016/j.ejmech.2014.11.004 | Vero | 1 |
| 25462275 | 10.1016/j.ejmech.2014.11.004 | Superoxide dismutase [Cu-Zn] | 1 |
Data from ChEMBL 36 via Core Engine