Compound Detail
CHEMBL94129
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Basic Information
| ChEMBL ID | CHEMBL94129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHLHZPFSBCZVEA-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
3.79
ALogP
7
HBA
0
HBD
55.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 8.51 | 8.51 | 3.1 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 7.31 | 7.31 | 49.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 1.7 | nM | 8.77 | In vitro binding affinity towards rat serotonin transporter | 12873501 |
| Alpha-2C adrenergic receptor | Ki | = | 3.1 | nM | 8.51 | In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor ... | 12873501 |
| Alpha-2A adrenergic receptor | Ki | = | 5.0 | nM | 8.3 | In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]r... | 12873501 |
| Alpha-2B adrenergic receptor | Ki | = | 49.0 | nM | 7.31 | In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]r... | 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