Compound Detail
CHEMBL3706925
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C[C@H]1CN(c2cccc3cc(C#N)ccc23)CCN1CC[C@H]1OCc2cc(C(N)=O)ccc21
Basic Information
| ChEMBL ID | CHEMBL3706925 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXFUUSSXWKKNGT-HFJWLAOPSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
440.6
MW (Da)
3.98
ALogP
5
HBA
1
HBD
82.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 7.06 | 7.06 | 88.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 6.47 | 6.47 | 338.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.46 | 6.46 | 346.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 1.3 | nM | 8.89 | Displacement of [3H]citalopram from human 5HT transporter expressed in HEK293 ce... | 17434731 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 1.8 | nM | 8.74 | Displacement of [3H]GR-125743 from human 5HT1D expressed in LM(tk-) cells | 17434731 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 88.0 | nM | 7.06 | Displacement of [3H]GR-125743 from human 5HT1B expressed in LM(tk-) cells | 17434731 |
| Adrenergic receptor alpha-1 | Ki | = | 338.0 | nM | 6.47 | Displacement of [3H]prazosin from adrenergic alpha-1 receptor in rat cortical me... | 17434731 |
| D(2) dopamine receptor | Ki | = | 346.0 | nM | 6.46 | Displacement of [3H]raclopride from dopamine D2 receptor in rat caudate membrane... | 17434731 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17434731 | 10.1016/j.bmcl.2007.03.101 | Unchecked | 3 |
| 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 | 5-hydroxytryptamine receptor 1A | 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 | Serotonin 1 receptors; 5-HT1B & 5-HT1D | 1 |
Data from ChEMBL 36 via Core Engine