Compound Detail
CHEMBL542812
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CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCN(C)C(C)COc2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl
Basic Information
| ChEMBL ID | CHEMBL542812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEXDSNPQFSLNTA-KYYAMWDPSA-N |
| Parent Compound | CHEMBL1191677 |
| Active Moiety | CHEMBL1191677 |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
4.79
ALogP
9
HBA
1
HBD
123.7
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.14
Kd 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 10.14 | 10.14 | 0.1 | 1 |
| Sus scrofa CHEMBL613488 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2095158 | Kd | 6.7 | 6.7 | 199.5 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | IC50 | 6.42 | 5.29 | 380.0 | 2 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 0.073 | nM | 10.14 | Calcium antagonistic activity was evaluated by in vitro inhibition of [3H]nitren... | 2542561 |
| Sus scrofa | IC50 | = | 13.0 | nM | 7.89 | Calcium antagonistic activity was evaluated from the inhibition of CaCl2-induced... | 2542561 |
| Adrenergic receptor alpha-2 | Kd | = | 199.53 | nM | 6.7 | In vitro ability to inhibit norepinephrine binding to alpha-2 adrenergic recepto... | 2542561 |
| Adrenergic receptor alpha-1 | IC50 | = | 380.0 | nM | 6.42 | Alpha-1-adrenolytic activity was assessed from the ability to inhibit [3H]prazos... | 2542561 |
| Adrenergic receptor alpha-2 | IC50 | = | 480.0 | nM | 6.32 | Ability to inhibit [3H]yohimbine binding to alpha-2 adrenergic receptor of rat c... | 2542561 |
| Adrenergic receptor alpha-1 | IC50 | = | 70000.0 | nM | 4.16 | 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