Compound Detail
CHEMBL1237338
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O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1NCCN1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1
Basic Information
| ChEMBL ID | CHEMBL1237338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDCWQTUTYGUWQU-CFHJNSESSA-N |
| Parent Compound | CHEMBL72246 |
| Active Moiety | CHEMBL72246 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
3.18
ALogP
3
HBA
1
HBD
38.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 6.14 | 6.14 | 720.0 | 1 |
| Norepinephrine transporter CHEMBL304 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 2 (5-HT2) receptor | IC50 | = | 4.3 | nM | 8.37 | Inhibition of [3H]spiperone binding to 5-hydroxytryptamine 2 receptor from rat c... | 2903929 |
| Adrenergic receptor alpha-1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of [3H]prazosin binding to alpha-1 adrenergic receptor from rat corti... | 2903929 |
| D(2) dopamine receptor | IC50 | = | 46.0 | nM | 7.34 | Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal me... | 2903929 |
| Sodium-dependent serotonin transporter | IC50 | = | 720.0 | nM | 6.14 | In vitro inhibition of [3H]5-HT transporter uptake in rat brain synaptosomes | 2903929 |
| Norepinephrine transporter | IC50 | = | 2500.0 | nM | 5.6 | In vitro inhibition of [3H]norepinephrine uptake in rat brain synaptosomes | 2903929 |
| Sodium-dependent dopamine transporter | IC50 | = | 5700.0 | nM | 5.24 | In vitro inhibition of [3H]dopamine uptake in rat brain synaptosomes | 2903929 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2903929 | 10.1021/jm00120a003 | Rattus norvegicus | 7 |
| 2903929 | 10.1021/jm00120a003 | Mus musculus | 1 |
| 2903929 | 10.1021/jm00120a003 | Serotonin 2 (5-HT2) receptor | 1 |
| 2903929 | 10.1021/jm00120a003 | D(2) dopamine receptor | 1 |
| 2903929 | 10.1021/jm00120a003 | Adrenergic receptor alpha-1 | 1 |
| 2903929 | 10.1021/jm00120a003 | Norepinephrine transporter | 1 |
| 2903929 | 10.1021/jm00120a003 | Sodium-dependent dopamine transporter | 1 |
| 2903929 | 10.1021/jm00120a003 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine