Compound Detail
CHEMBL122404
AKUAMMIGINE Enter ChEMBL ID:
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COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]12
Basic Information
| ChEMBL ID | CHEMBL122404 |
| Name | AKUAMMIGINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRTOGORTSDXSFK-BMYCAMMWSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
352.4
MW (Da)
3.18
ALogP
4
HBA
1
HBD
54.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 6.97 | 6.97 | 106.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 6.94 | 6.94 | 116.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL327 | Ki | 5.92 | 5.92 | 1210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2C adrenergic receptor | Ki | = | 28.0 | nM | 7.55 | Inhibition of [3H]rauwolscine to CHO cells expressing the human Alpha-2C adrener... | 7562902 |
| Alpha-2A adrenergic receptor | Ki | = | 106.0 | nM | 6.97 | Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2A... | 7562902 |
| Alpha-2B adrenergic receptor | Ki | = | 116.0 | nM | 6.94 | Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2B... | 7562902 |
| Alpha-2A adrenergic receptor | Ki | = | 1210.0 | nM | 5.92 | Compound was evaluated for the ability to inhibit binding of [3H]nitrendipine to... | 7562902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7562902 | 10.1021/jm00019a001 | Alpha-2A adrenergic receptor | 2 |
| 7562902 | 10.1021/jm00019a001 | Alpha-2B adrenergic receptor | 1 |
| 7562902 | 10.1021/jm00019a001 | Alpha-2C adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine