Compound Detail
CHEMBL553942
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CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC(C)CN(C)CC2COc3ccccc3O2)C1c1cccc([N+](=O)[O-])c1.Cl
Basic Information
| ChEMBL ID | CHEMBL553942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGTYYEHCUGLTPR-KZAGWHOFSA-N |
| Parent Compound | CHEMBL1195138 |
| Active Moiety | CHEMBL1195138 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
551.6
MW (Da)
4.55
ALogP
10
HBA
1
HBD
133.0
PSA (Ų)
0.21
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 10.3 | 10.3 | 0.1 | 1 |
| Sus scrofa CHEMBL613488 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 0.05 | nM | 10.3 | Calcium antagonistic activity was evaluated by in vitro inhibition of [3H]nitren... | 2542561 |
| Sus scrofa | IC50 | = | 3.8 | nM | 8.42 | Calcium antagonistic activity was evaluated from the inhibition of CaCl2-induced... | 2542561 |
| Adrenergic receptor alpha-2 | IC50 | = | 470.0 | nM | 6.33 | Ability to inhibit [3H]yohimbine binding to alpha-2 adrenergic receptor of rat c... | 2542561 |
| Adrenergic receptor alpha-1 | IC50 | = | 1000.0 | nM | 6.0 | 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