Compound Detail
CHEMBL158517
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O=P([O-])([O-])C(CCCc1ccc(-c2ccc(-c3ccccn3)cc2)cc1)S(=O)(=O)[O-].[K+].[K+].[K+]
Basic Information
| ChEMBL ID | CHEMBL158517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXIMNHYODNXMJQ-UHFFFAOYSA-K |
| Parent Compound | CHEMBL1205845 |
| Active Moiety | CHEMBL1205845 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
447.4
MW (Da)
4.13
ALogP
4
HBA
3
HBD
124.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene synthase CHEMBL3815 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene synthase | IC50 | = | 13.0 | nM | 7.89 | Inhibitory activity against rat liver microsomal squalene synthase was determine... | 8576905 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8576905 | 10.1021/jm9507340 | Squalene synthase | 1 |
| 8576905 | 10.1021/jm9507340 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine