Compound Detail
CHEMBL393466
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O=C(CCCN1CCN2CC3C(CC2C1)c1ccccc1N3CCCC(=O)c1ccc(F)cc1)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL393466 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXPXVUNBDQGBPQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
557.7
MW (Da)
5.95
ALogP
5
HBA
0
HBD
43.9
PSA (Ų)
0.29
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL265 | Ki | 9.19 | 9.19 | 0.6 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 8.03 | 8.03 | 9.4 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 5.65 | 5.65 | 2254.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | Ki | = | 0.6427 | nM | 9.19 | Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat brain | 17869521 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 9.354 | nM | 8.03 | Displacement of [3H]ketanserin from 5HT2A receptor in rat brain | 17869521 |
| D(2) dopamine receptor | Ki | = | 2254.24 | nM | 5.65 | Displacement of [3H]spiperone from dopamine D2 receptor in rat brain | 17869521 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17869521 | 10.1016/j.bmc.2007.07.018 | Rattus norvegicus | 5 |
| 17869521 | 10.1016/j.bmc.2007.07.018 | Mus musculus | 3 |
| 17869521 | 10.1016/j.bmc.2007.07.018 | D(1A) dopamine receptor | 1 |
| 17869521 | 10.1016/j.bmc.2007.07.018 | D(2) dopamine receptor | 1 |
| 17869521 | 10.1016/j.bmc.2007.07.018 | 5-hydroxytryptamine receptor 2A | 1 |
| 17869521 | 10.1016/j.bmc.2007.07.018 | Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a) | 1 |
Data from ChEMBL 36 via Core Engine