Compound Detail
CHEMBL4091168
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Basic Information
| ChEMBL ID | CHEMBL4091168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEMLNXFOLRBJAU-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
390.5
MW (Da)
3.41
ALogP
5
HBA
1
HBD
52.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.94 | 6.94 | 114.8 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 6.81 | 6.81 | 154.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.8913 | nM | 9.05 | Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor expressed in... | 27662034 |
| Alpha-1D adrenergic receptor | Ki | = | 5.495 | nM | 8.26 | Displacement of [3H]prazosin from recombinant human alpha-1d adrenergic receptor... | 27662034 |
| Alpha-1B adrenergic receptor | Ki | = | 114.82 | nM | 6.94 | Displacement of [3H]prazosin from recombinant human alpha-1b adrenergic receptor... | 27662034 |
| Alpha-1A adrenergic receptor | Ki | = | 154.88 | nM | 6.81 | Displacement of [3H]prazosin from recombinant human alpha-1a adrenergic receptor... | 27662034 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27662034 | 10.1016/j.ejmech.2016.09.026 | 5-hydroxytryptamine receptor 1A | 3 |
| 27662034 | 10.1016/j.ejmech.2016.09.026 | Alpha-1D adrenergic receptor | 1 |
| 27662034 | 10.1016/j.ejmech.2016.09.026 | Alpha-1B adrenergic receptor | 1 |
| 27662034 | 10.1016/j.ejmech.2016.09.026 | Alpha-1A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine