Compound Detail
CHEMBL1744116
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O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.OCCN1CCN(C2CC(c3ccc(F)cc3)c3cc(C(F)(F)F)ccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL1744116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRDATFSIMKHCOQ-SPIKMXEPSA-N |
| Parent Compound | CHEMBL93757 |
| Active Moiety | CHEMBL93757 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
408.4
MW (Da)
4.03
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | IC50 | 8.05 | 8.05 | 8.9 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 2 (5-HT2) receptor | IC50 | = | 8.9 | nM | 8.05 | Displacement of [3H]ketanserin from 5-hydroxytryptamine 2 receptor in rat cortic... | 8410990 |
| Adrenergic receptor alpha-1 | IC50 | = | 380.0 | nM | 6.42 | Displacement of [3H]prazosin from alpha-1 adrenoceptors in whole rat brain membr... | 8410990 |
| D(2) dopamine receptor | IC50 | = | 1300.0 | nM | 5.89 | Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membran... | 8410990 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8410990 | 10.1021/jm00071a007 | Serotonin 2 (5-HT2) receptor | 1 |
| 8410990 | 10.1021/jm00071a007 | D(2) dopamine receptor | 1 |
| 8410990 | 10.1021/jm00071a007 | Adrenergic receptor alpha-1 | 1 |
| 8410990 | 10.1021/jm00071a007 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine