Compound Detail
CHEMBL481811
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C=CCN(C)C/C=C/COc1ccc2c(-c3ccc(Br)cc3)coc2c1.O=C(O)/C=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL481811 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMELXZLWDUMFEA-FREMDOHUSA-N |
| Parent Compound | CHEMBL65553 |
| Active Moiety | CHEMBL65553 |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
412.3
MW (Da)
5.92
ALogP
3
HBA
0
HBD
25.6
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lanosterol synthase ERG7 CHEMBL5355 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.92 | 5.72 | 1200.0 | 2 |
| Cycloartenol synthase CHEMBL5356 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Lanosterol synthase CHEMBL3593 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lanosterol synthase ERG7 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8 | 19119009 |
| Unchecked | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of Pneumocystis carinii OSC expressed in Saccharomyces cerevisiae SMY... | 19119009 |
| Cycloartenol synthase | IC50 | = | 3000.0 | nM | 5.52 | 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 |
| Lanosterol synthase | IC50 | = | 90000.0 | nM | 4.05 | Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8 | 19119009 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19119009 | 10.1016/j.bmcl.2008.12.040 | Unchecked | 3 |
| 19119009 | 10.1016/j.bmcl.2008.12.040 | Lanosterol synthase ERG7 | 1 |
| 19119009 | 10.1016/j.bmcl.2008.12.040 | Cycloartenol synthase | 1 |
| 19119009 | 10.1016/j.bmcl.2008.12.040 | Lanosterol synthase | 1 |
Data from ChEMBL 36 via Core Engine