Compound Detail
CHEMBL112553
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C=CCN(C)CCCCCCOc1ccc(-c2nsc3cc(Br)ccc23)cc1.O=C(O)/C=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL112553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFZPYUJPWREFIL-WLHGVMLRSA-N |
| Parent Compound | CHEMBL294809 |
| Active Moiety | CHEMBL294809 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
459.4
MW (Da)
6.78
ALogP
4
HBA
0
HBD
25.4
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lanosterol synthase ERG7 CHEMBL5355 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| Cycloartenol synthase CHEMBL5356 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Lanosterol synthase CHEMBL3593 | IC50 | 4.69 | 4.69 | 20340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lanosterol synthase ERG7 | IC50 | = | 280.0 | nM | 6.55 | Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8 | 19119009 |
| Unchecked | IC50 | = | 550.0 | nM | 6.26 | Inhibition of Pneumocystis carinii OSC expressed in Saccharomyces cerevisiae SMY... | 19119009 |
| Cycloartenol synthase | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomy... | 19119009 |
| Lanosterol synthase | IC50 | = | 20340.0 | nM | 4.69 | 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 | 13 |
| 12852766 | 10.1021/jm021120f | 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 |
| 19119009 | 10.1016/j.bmcl.2008.12.040 | Lanosterol synthase | 1 |
Data from ChEMBL 36 via Core Engine