Compound Detail
CHEMBL284056
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCN2CCC(n3c(O)nc4ccccc43)CC2)C1c1cccc([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL284056 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXFTYUBJWFLBQV-AZPGRJICSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
575.6
MW (Da)
4.78
ALogP
11
HBA
2
HBD
152.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | IC50 | 7.39 | 6.195 | 41.0 | 2 |
| Sus scrofa CHEMBL613488 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 0.6 | nM | 9.22 | Calcium antagonistic activity was evaluated by in vitro inhibition of [3H]nitren... | 2542561 |
| Adrenergic receptor alpha-1 | IC50 | = | 41.0 | nM | 7.39 | Alpha-1-adrenolytic activity was assessed from the ability to inhibit [3H]prazos... | 2542561 |
| Sus scrofa | IC50 | = | 1000.0 | nM | 6.0 | Calcium antagonistic activity was evaluated from the inhibition of CaCl2-induced... | 2542561 |
| Adrenergic receptor alpha-2 | IC50 | = | 1600.0 | nM | 5.8 | Ability to inhibit [3H]yohimbine binding to alpha-2 adrenergic receptor of rat c... | 2542561 |
| Adrenergic receptor alpha-1 | IC50 | = | 10000.0 | nM | 5.0 | Alpha-1-adrenolytic activity was assessed in vitro from the ability to inhibit c... | 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