Compound Detail
CHEMBL30911
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CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCN(C)CC2COc3ccccc3O2)C1c1ccccc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL30911 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPULZJXQBKVULX-SOYKGTTHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
537.6
MW (Da)
4.16
ALogP
10
HBA
1
HBD
133.0
PSA (Ų)
0.22
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 10.15 | 10.15 | 0.1 | 1 |
| Sus scrofa CHEMBL613488 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 0.07 | nM | 10.15 | Calcium antagonistic activity was evaluated by in vitro inhibition of [3H]nitren... | 2542561 |
| Sus scrofa | IC50 | = | 4.0 | nM | 8.4 | Calcium antagonistic activity was evaluated from the inhibition of CaCl2-induced... | 2542561 |
| Adrenergic receptor alpha-2 | IC50 | = | 270.0 | nM | 6.57 | Ability to inhibit [3H]yohimbine binding to alpha-2 adrenergic receptor of rat c... | 2542561 |
| Adrenergic receptor alpha-1 | IC50 | = | 300.0 | nM | 6.52 | Alpha-1-adrenolytic activity was assessed from the ability to inhibit [3H]prazos... | 2542561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2542561 | 10.1021/jm00126a042 | Adrenergic receptor alpha-2 | 2 |
| 2542561 | 10.1021/jm00126a042 | Adrenergic receptor alpha-1 | 2 |
| 2542561 | 10.1021/jm00126a042 | Rattus norvegicus | 1 |
| 2542561 | 10.1021/jm00126a042 | Sus scrofa | 1 |
Data from ChEMBL 36 via Core Engine