Compound Detail
CHEMBL422597
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Basic Information
| ChEMBL ID | CHEMBL422597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJABWASNVHOPLU-VMPITWQZSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
3.14
ALogP
6
HBA
0
HBD
46.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.85 | 7.85 | 14.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor | Ki | = | 0.8 | nM | 9.1 | In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]r... | 12873501 |
| Alpha-2C adrenergic receptor | Ki | = | 2.3 | nM | 8.64 | In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor ... | 12873501 |
| Alpha-2B adrenergic receptor | Ki | = | 12.0 | nM | 7.92 | In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]r... | 12873501 |
| Sodium-dependent serotonin transporter | Ki | = | 14.0 | nM | 7.85 | In vitro binding affinity towards rat serotonin transporter | 12873501 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12873501 | 10.1016/s0960-894x(03)00525-0 | Sodium-dependent serotonin transporter | 2 |
| 12873501 | 10.1016/s0960-894x(03)00525-0 | Alpha-2A adrenergic receptor | 1 |
| 12873501 | 10.1016/s0960-894x(03)00525-0 | Alpha-2B adrenergic receptor | 1 |
| 12873501 | 10.1016/s0960-894x(03)00525-0 | Alpha-2C adrenergic receptor | 1 |
| 12873501 | 10.1016/s0960-894x(03)00525-0 | Adrenergic receptor alpha-2 | 1 |
Data from ChEMBL 36 via Core Engine