Compound Detail
CHEMBL233210
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C[C@H]1CN(c2cccc3cc(C#N)ccc23)CCN1CC[C@@H]1OCCc2cc(C(N)=O)ccc21
Basic Information
| ChEMBL ID | CHEMBL233210 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNCRJQLQHVFPBO-PPHZAIPVSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
454.6
MW (Da)
4.02
ALogP
5
HBA
1
HBD
82.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.54 | 6.54 | 287.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 6.45 | 6.45 | 353.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 0.9 | nM | 9.05 | Displacement of [3H]GR-125743 from human 5HT1D expressed in LM(tk-) cells | 17434731 |
| Sodium-dependent serotonin transporter | Ki | = | 2.2 | nM | 8.66 | Displacement of [3H]citalopram from human 5HT transporter expressed in HEK293 ce... | 17434731 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 21.0 | nM | 7.68 | Displacement of [3H]GR-125743 from human 5HT1B expressed in LM(tk-) cells | 17434731 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 26.0 | nM | 7.58 | Displacement of [3H]8-OH-DPAT from human 5HT1A expressed in LM(tk-) cells | 17434731 |
| D(2) dopamine receptor | Ki | = | 287.0 | nM | 6.54 | Displacement of [3H]raclopride from dopamine D2 receptor in rat caudate membrane... | 17434731 |
| Adrenergic receptor alpha-1 | Ki | = | 353.0 | nM | 6.45 | Displacement of [3H]prazosin from adrenergic alpha-1 receptor in rat cortical me... | 17434731 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17434731 | 10.1016/j.bmcl.2007.03.101 | Unchecked | 5 |
| 17434731 | 10.1016/j.bmcl.2007.03.101 | 5-hydroxytryptamine receptor 1D | 2 |
| 17434731 | 10.1016/j.bmcl.2007.03.101 | Sodium-dependent serotonin transporter | 1 |
| 17434731 | 10.1016/j.bmcl.2007.03.101 | 5-hydroxytryptamine receptor 1B | 1 |
| 17434731 | 10.1016/j.bmcl.2007.03.101 | Adrenergic receptor alpha-1 | 1 |
| 17434731 | 10.1016/j.bmcl.2007.03.101 | D(2) dopamine receptor | 1 |
| 17434731 | 10.1016/j.bmcl.2007.03.101 | 5-hydroxytryptamine receptor 1A | 1 |
| 17434731 | 10.1016/j.bmcl.2007.03.101 | Serotonin 1 receptors; 5-HT1B & 5-HT1D | 1 |
| 17434731 | 10.1016/j.bmcl.2007.03.101 | Hypothalamus | 1 |
Data from ChEMBL 36 via Core Engine