Compound Detail
CHEMBL1091027
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O=P(O)(O)C(O)(CCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)P(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL1091027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDZVZCQRPQEIFO-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
488.3
MW (Da)
-0.31
ALogP
9
HBA
5
HBD
231.6
PSA (Ų)
0.16
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.64
IC50 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aorta CHEMBL613606 | EC50 | 6.64 | 6.64 | 230.0 | 1 |
| Squalene synthase CHEMBL3815 | IC50 | 5.1 | 5.1 | 7950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aorta | EC50 | = | 230.0 | nM | 6.64 | Vasodilatory activity in Wistar rat endothelium-intact thoracic aortic strip ass... | 20299227 |
| Squalene synthase | IC50 | = | 7950.0 | nM | 5.1 | Inhibition of squalene synthase in rat liver microsomes assessed as conversion o... | 20299227 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20299227 | 10.1016/j.bmc.2010.02.058 | Squalene synthase | 5 |
| 20299227 | 10.1016/j.bmc.2010.02.058 | Aorta | 3 |
| 20299227 | 10.1016/j.bmc.2010.02.058 | Hydroxyapatite | 2 |
| 20299227 | 10.1016/j.bmc.2010.02.058 | Farnesyl pyrophosphate synthase | 2 |
| 20299227 | 10.1016/j.bmc.2010.02.058 | RAW264.7 | 1 |
| 20299227 | 10.1016/j.bmc.2010.02.058 | PBMC | 1 |
Data from ChEMBL 36 via Core Engine