Compound Detail
CHEMBL3740680
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O=[N+]([O-])c1ccc(S(=O)(=O)N2CCCC(CN3CCC(c4noc5cc(F)ccc45)CC3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL3740680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMMHODXRSGYPAS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
4.16
ALogP
7
HBA
0
HBD
109.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 7.52 | 7.52 | 30.1 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 6.0 | 6.0 | 990.3 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 5.96 | 5.96 | 1099.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 30.1 | nM | 7.52 | Displacement of [3H]ketanserin from 5HT2A receptor in rat brain cortex | - |
| 5-hydroxytryptamine receptor 1A | Ki | = | 990.3 | nM | 6.0 | Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex | - |
| D(2) dopamine receptor | Ki | = | 1099.1 | nM | 5.96 | Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00578C | D(2) dopamine receptor | 1 |
| - | 10.1039/C4MD00578C | 5-hydroxytryptamine receptor 2A | 1 |
| - | 10.1039/C4MD00578C | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine