Compound Detail
CHEMBL91534
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CN(Cc1ccccc1)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F
Basic Information
| ChEMBL ID | CHEMBL91534 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDCHGILOZYGNHW-RSXGOPAZSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
4.23
ALogP
5
HBA
1
HBD
53.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | IC50 | 8.66 | 8.29 | 2.2 | 2 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | IC50 | = | 2.2 | nM | 8.66 | Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in... | 9667955 |
| 5-hydroxytryptamine receptor 1D | IC50 | = | 12.0 | nM | 7.92 | Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D... | 10377215 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 220.0 | nM | 6.66 | Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B... | 10377215 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10377215 | 10.1021/jm981133m | Rattus norvegicus | 4 |
| 9667955 | 10.1021/jm980204e | 5-hydroxytryptamine receptor 1D | 1 |
| 9667955 | 10.1021/jm980204e | Serotonin 1 receptors; 5-HT1B & 5-HT1D | 1 |
| 10377215 | 10.1021/jm981133m | 5-hydroxytryptamine receptor 1D | 1 |
| 10377215 | 10.1021/jm981133m | 5-hydroxytryptamine receptor 1B | 1 |
| 10377215 | 10.1021/jm981133m | Serotonin 1 receptors; 5-HT1B & 5-HT1D | 1 |
| 10377215 | 10.1021/jm981133m | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine