Compound Detail
CHEMBL360593
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Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)O2
Basic Information
| ChEMBL ID | CHEMBL360593 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEMUZIQRFFNLAM-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
2.93
ALogP
8
HBA
1
HBD
125.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.4
IC50 2 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | EC50 | 7.4 | 6.785 | 40.0 | 2 |
| Alpha-1D adrenergic receptor CHEMBL326 | EC50 | 7.36 | 6.765 | 44.0 | 2 |
| Rattus norvegicus CHEMBL376 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
| Radical scavenging activity CHEMBL613712 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | EC50 | = | 40.0 | nM | 7.4 | Vasodilating activity in rat aorta strip in absence of 1H-[1,2,4]oxadiazolo[4,3-... | 15546710 |
| Alpha-1D adrenergic receptor | EC50 | = | 44.0 | nM | 7.36 | Vasodilator activity assessed as ability to relax phenylephrine-induced contract... | 16686532 |
| Rattus norvegicus | IC50 | = | 490.0 | nM | 6.31 | Tested for inhibition of ferrous salt/ascorbate induced lipidic peroxidation of ... | 15546710 |
| Radical scavenging activity | IC50 | = | 490.0 | nM | 6.31 | Antioxidant activity assessed as inhibition of TBARS production in ferrous salt/... | 16686532 |
| Rattus norvegicus | EC50 | = | 670.0 | nM | 6.17 | Vasodilating activity in rat aorta strip in presence of 1H-[1,2,4]oxadiazolo[4,3... | 15546710 |
| Alpha-1D adrenergic receptor | EC50 | = | 670.0 | nM | 6.17 | Vasodilator activity assessed as ability to relax phenylephrine-induced contract... | 16686532 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15546710 | 10.1016/j.bmcl.2004.10.006 | Rattus norvegicus | 3 |
| 16686532 | 10.1021/jm0510530 | Alpha-1D adrenergic receptor | 2 |
| 16686532 | 10.1021/jm0510530 | Radical scavenging activity | 1 |
Data from ChEMBL 36 via Core Engine