Compound Detail
CHEMBL207448
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CN(CCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Cc1no[n+]([O-])c1C(N)=O
Basic Information
| ChEMBL ID | CHEMBL207448 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LGVRQYHRALDQEH-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
2.77
ALogP
6
HBA
2
HBD
119.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.39
IC50 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor CHEMBL326 | EC50 | 6.39 | 5.76 | 410.0 | 2 |
| Radical scavenging activity CHEMBL613712 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor | EC50 | = | 410.0 | nM | 6.39 | Vasodilator activity assessed as ability to relax phenylephrine-induced contract... | 16686532 |
| Radical scavenging activity | IC50 | = | 1200.0 | nM | 5.92 | Antioxidant activity assessed as inhibition of TBARS production in ferrous salt/... | 16686532 |
| Alpha-1D adrenergic receptor | EC50 | = | 7400.0 | nM | 5.13 | Vasodilator activity assessed as ability to relax phenylephrine-induced contract... | 16686532 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16686532 | 10.1021/jm0510530 | Alpha-1D adrenergic receptor | 2 |
| 16686532 | 10.1021/jm0510530 | Radical scavenging activity | 1 |
Data from ChEMBL 36 via Core Engine