Compound Detail
CHEMBL3901382
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Basic Information
| ChEMBL ID | CHEMBL3901382 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHRGHKMRBJDCAM-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
337.5
MW (Da)
3.46
ALogP
5
HBA
1
HBD
39.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.65 | 8.65 | 2.2 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 7.49 | 7.49 | 32.4 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.66 | 6.66 | 218.8 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 6.57 | 6.57 | 269.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 2.239 | nM | 8.65 | Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed i... | 27689727 |
| Alpha-1D adrenergic receptor | Ki | = | 32.36 | nM | 7.49 | Displacement of [3H]prazosin from recombinant human alpha1d adrenergic receptor ... | 27689727 |
| Alpha-1B adrenergic receptor | Ki | = | 218.78 | nM | 6.66 | Displacement of [3H]prazosin from recombinant human alpha1b adrenergic receptor ... | 27689727 |
| Alpha-1A adrenergic receptor | Ki | = | 269.15 | nM | 6.57 | Displacement of [3H]prazosin from recombinant human alpha1a adrenergic receptor ... | 27689727 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27689727 | 10.1016/j.ejmech.2016.09.050 | Alpha-1A adrenergic receptor | 1 |
| 27689727 | 10.1016/j.ejmech.2016.09.050 | Alpha-1B adrenergic receptor | 1 |
| 27689727 | 10.1016/j.ejmech.2016.09.050 | Alpha-1D adrenergic receptor | 1 |
| 27689727 | 10.1016/j.ejmech.2016.09.050 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine