Compound Detail
CHEMBL520926
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CCN(CC)C1(CCCC[C@H]2CC[C@H](N(C)S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL520926 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMQCZZNYIFRNDR-AQYVVDRMSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
488.7
MW (Da)
6.32
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cycloartenol synthase CHEMBL5356 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.4 | 6.145 | 400.0 | 2 |
| Lanosterol synthase CHEMBL3593 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Lanosterol synthase ERG7 CHEMBL5355 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cycloartenol synthase | IC50 | = | 320.0 | nM | 6.5 | Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomy... | 19119009 |
| Unchecked | IC50 | = | 400.0 | nM | 6.4 | Inhibition of Trypanosoma cruzi OSC expressed in Saccharomyces cerevisiae SMY8 | 19119009 |
| Lanosterol synthase | IC50 | = | 440.0 | nM | 6.36 | Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8 | 19119009 |
| Lanosterol synthase ERG7 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8 | 19119009 |
| Unchecked | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of Pneumocystis carinii OSC expressed in Saccharomyces cerevisiae SMY... | 19119009 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19119009 | 10.1016/j.bmcl.2008.12.040 | Unchecked | 2 |
| 19119009 | 10.1016/j.bmcl.2008.12.040 | Cycloartenol synthase | 1 |
| 19119009 | 10.1016/j.bmcl.2008.12.040 | Lanosterol synthase | 1 |
| 19119009 | 10.1016/j.bmcl.2008.12.040 | Lanosterol synthase ERG7 | 1 |
Data from ChEMBL 36 via Core Engine