Compound Detail
CHEMBL481015
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CN([C@H]1CC[C@H](CCCCCN(CCO)CCO)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL481015 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWDTUWVYRBUKHP-XUTJKUGGSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
3.73
ALogP
5
HBA
2
HBD
81.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.4 | 5.985 | 400.0 | 2 |
| Lanosterol synthase CHEMBL3593 | IC50 | 6.14 | 6.14 | 720.0 | 1 |
| Lanosterol synthase ERG7 CHEMBL5355 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Cycloartenol synthase CHEMBL5356 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 400.0 | nM | 6.4 | Inhibition of Pneumocystis carinii OSC expressed in Saccharomyces cerevisiae SMY... | 19119009 |
| Lanosterol synthase | IC50 | = | 720.0 | nM | 6.14 | Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8 | 19119009 |
| Lanosterol synthase ERG7 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8 | 19119009 |
| Cycloartenol synthase | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomy... | 19119009 |
| Unchecked | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of Trypanosoma cruzi OSC expressed in Saccharomyces cerevisiae SMY8 | 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 | Lanosterol synthase | 1 |
| 19119009 | 10.1016/j.bmcl.2008.12.040 | Lanosterol synthase ERG7 | 1 |
| 19119009 | 10.1016/j.bmcl.2008.12.040 | Cycloartenol synthase | 1 |
Data from ChEMBL 36 via Core Engine