Compound Detail
CHEMBL2312538
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Basic Information
| ChEMBL ID | CHEMBL2312538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCYQPTKLMLTYQD-DEOSSOPVSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
389.5
MW (Da)
4.01
ALogP
4
HBA
1
HBD
39.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 9.4 | 9.4 | 0.4 | 2 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 7.08 | 7.08 | 83.2 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.77 | 6.77 | 169.8 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 6.36 | 6.36 | 436.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.3981 | nM | 9.4 | Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in... | 23252794 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.3981 | nM | 9.4 | Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor expressed in... | 27662034 |
| Alpha-1D adrenergic receptor | Ki | = | 83.18 | nM | 7.08 | Displacement of [3H]prazosin from human recombinant alpha1D adrenergic receptor ... | 23252794 |
| Alpha-1B adrenergic receptor | Ki | = | 169.82 | nM | 6.77 | Displacement of [3H]prazosin from human recombinant alpha1B adrenergic receptor ... | 23252794 |
| Alpha-1A adrenergic receptor | Ki | = | 436.52 | nM | 6.36 | Displacement of [3H]prazosin from human recombinant alpha1A adrenergic receptor ... | 23252794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23252794 | 10.1021/jm301525w | PC-3 | 9 |
| 23252794 | 10.1021/jm301525w | 5-hydroxytryptamine receptor 1A | 3 |
| 27662034 | 10.1016/j.ejmech.2016.09.026 | 5-hydroxytryptamine receptor 1A | 3 |
| 23252794 | 10.1021/jm301525w | Alpha-1D adrenergic receptor | 1 |
| 23252794 | 10.1021/jm301525w | Alpha-1B adrenergic receptor | 1 |
| 23252794 | 10.1021/jm301525w | Alpha-1A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine