Compound Detail
CHEMBL449277
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N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCc5cc(OCCCF)ccc5C4)CC3)c2c1
Basic Information
| ChEMBL ID | CHEMBL449277 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIJZGDHTGREJNF-UHGJSFDGSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
431.6
MW (Da)
5.86
ALogP
3
HBA
1
HBD
52.0
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.21 | 7.125 | 6.2 | 2 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.44 | 6.44 | 366.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.11 | 6.11 | 772.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 5.25 | 5.25 | 5670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 6.16 | nM | 8.21 | Displacement of [3H]citalopram from human SERT expressed in HEK293 cells | 18644726 |
| Sodium-dependent dopamine transporter | Ki | = | 366.0 | nM | 6.44 | Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells | 18644726 |
| Sodium-dependent noradrenaline transporter | Ki | = | 772.0 | nM | 6.11 | Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells | 18644726 |
| Sodium-dependent serotonin transporter | Ki | = | 914.0 | nM | 6.04 | Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells | 18644726 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 5670.0 | nM | 5.25 | Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortical membrane | 18644726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18644726 | 10.1016/j.bmcl.2008.06.077 | Sodium-dependent serotonin transporter | 3 |
| 18644726 | 10.1016/j.bmcl.2008.06.077 | 5-hydroxytryptamine receptor 1A | 1 |
| 18644726 | 10.1016/j.bmcl.2008.06.077 | Sodium-dependent noradrenaline transporter | 1 |
| 18644726 | 10.1016/j.bmcl.2008.06.077 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine