Compound Detail
CHEMBL337181
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O=C(CCCN1CCC2(CC1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)CN2c1ccccc1)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL337181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUQXMQICZKCESV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
5.04
ALogP
6
HBA
0
HBD
87.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL339 | Ki | 9.92 | 9.92 | 0.1 | 1 |
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | Ki | 7.85 | 7.85 | 14.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 0.119 | nM | 9.92 | Binding affinity towards Dopamine receptor D2 by displacing [3H]spiperone | 1531364 |
| Serotonin 2 (5-HT2) receptor | Ki | = | 14.0 | nM | 7.85 | The compound was tested in vitro for binding affinity towards 5-hydroxytryptamin... | 1531364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1531364 | 10.1021/jm00081a002 | D(2) dopamine receptor | 1 |
| 1531364 | 10.1021/jm00081a002 | Serotonin 2 (5-HT2) receptor | 1 |
| 1531364 | 10.1021/jm00081a002 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine