Compound Detail
CHEMBL22744
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NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
Basic Information
| ChEMBL ID | CHEMBL22744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXWHNYYETIMYQL-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
606.8
MW (Da)
6.55
ALogP
4
HBA
6
HBD
141.8
PSA (Ų)
0.09
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | IC50 | 10.3 | 10.3 | 0.1 | 2 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 7.75 | 7.75 | 17.7 | 1 |
| 5-hydroxytryptamine receptor 1E CHEMBL2182 | IC50 | 7.0 | 7.0 | 99.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | IC50 | = | 0.05 | nM | 10.3 | Inhibitory activity against 5-hydroxytryptamine 1D receptor subtype | - |
| 5-hydroxytryptamine receptor 1D | IC50 | = | 0.05 | nM | 10.3 | Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor express... | 18507369 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 1.83 | nM | 8.74 | Inhibitory activity against 5-hydroxytryptamine 1A receptor subtype | - |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 1.83 | nM | 8.74 | Binding affinity to 5HT1A receptor | 18507369 |
| Sodium-dependent serotonin transporter | IC50 | = | 17.67 | nM | 7.75 | Ability to inhibit Serotonin transporter | - |
| 5-hydroxytryptamine receptor 1E | IC50 | = | 99.0 | nM | 7.0 | Inhibitory activity against 5-hydroxytryptamine 1E receptor subtype | - |
| 5-hydroxytryptamine receptor 1E | IC50 | = | 99.0 | nM | 7.0 | Binding affinity to 5HT1E receptor | 18507369 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(94)00470-Z | 5-hydroxytryptamine receptor 1A | 1 |
| - | 10.1016/0960-894X(94)00470-Z | 5-hydroxytryptamine receptor 1D | 1 |
| - | 10.1016/0960-894X(94)00470-Z | Sodium-dependent serotonin transporter | 1 |
| - | 10.1016/0960-894X(94)00470-Z | 5-hydroxytryptamine receptor 1E | 1 |
| 18507369 | 10.1021/jm7011722 | 5-hydroxytryptamine receptor 1A | 1 |
| 18507369 | 10.1021/jm7011722 | 5-hydroxytryptamine receptor 1E | 1 |
| 18507369 | 10.1021/jm7011722 | 5-hydroxytryptamine receptor 1D | 1 |
Data from ChEMBL 36 via Core Engine