Compound Detail
CHEMBL144000
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CNCCCCCCN(C)Cc1cccc(C(=O)N(C)CCCCCCN(C)c2nc(N)c3cc(OC)c(OC)cc3n2)c1
Basic Information
| ChEMBL ID | CHEMBL144000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDSSOFQYDAIUHS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
607.8
MW (Da)
5.21
ALogP
9
HBA
2
HBD
109.1
PSA (Ų)
0.17
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL319 | Kd | 8.05 | 8.05 | 8.9 | 1 |
| Alpha-1D adrenergic receptor CHEMBL326 | Kd | 7.84 | 7.84 | 14.4 | 1 |
| Alpha-1B adrenergic receptor CHEMBL315 | Kd | 7.71 | 7.71 | 19.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Kd | = | 8.913 | nM | 8.05 | Antagonism of the norepinephrine induced contraction of rat isolated prostatic v... | 9822553 |
| Alpha-1D adrenergic receptor | Kd | = | 14.45 | nM | 7.84 | Antagonism of norepinephrine induced contraction of rat isolated thoracic aorta. | 9822553 |
| Alpha-1B adrenergic receptor | Kd | = | 19.5 | nM | 7.71 | Antagonism of phenylephrine stimulated contraction of the rat isolated spleen. | 9822553 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9822553 | 10.1021/jm9810654 | Alpha-1A adrenergic receptor | 1 |
| 9822553 | 10.1021/jm9810654 | Alpha-1B adrenergic receptor | 1 |
| 9822553 | 10.1021/jm9810654 | Alpha-1D adrenergic receptor | 1 |
| 9822553 | 10.1021/jm9810654 | Adrenergic receptor alpha-2 | 1 |
Data from ChEMBL 36 via Core Engine