Compound Detail
CHEMBL115497
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C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nn(C)c2c1.O=C(O)/C=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL115497 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKVCSBFSDHYNAG-WLHGVMLRSA-N |
| Parent Compound | CHEMBL66424 |
| Active Moiety | CHEMBL66424 |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
456.4
MW (Da)
6.06
ALogP
4
HBA
0
HBD
30.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lanosterol synthase CHEMBL3593 | IC50 | 7.71 | 6.675 | 19.6 | 2 |
| Lanosterol synthase ERG7 CHEMBL5355 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| Cycloartenol synthase CHEMBL5356 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lanosterol synthase | IC50 | = | 19.6 | nM | 7.71 | In vitro inhibition of human 2,3-oxidosqualene cyclase. | 12852766 |
| Lanosterol synthase ERG7 | IC50 | = | 290.0 | nM | 6.54 | Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8 | 19119009 |
| Lanosterol synthase | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8 | 19119009 |
| Cycloartenol synthase | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomy... | 19119009 |
| Unchecked | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of Trypanosoma cruzi OSC expressed in Saccharomyces cerevisiae SMY8 | 19119009 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12852766 | 10.1021/jm021120f | Lanosterol synthase | 4 |
| 19119009 | 10.1016/j.bmcl.2008.12.040 | Unchecked | 2 |
| 19119009 | 10.1016/j.bmcl.2008.12.040 | Lanosterol synthase ERG7 | 1 |
| 19119009 | 10.1016/j.bmcl.2008.12.040 | Lanosterol synthase | 1 |
| 19119009 | 10.1016/j.bmcl.2008.12.040 | Cycloartenol synthase | 1 |
Data from ChEMBL 36 via Core Engine