Compound Detail
CHEMBL17828
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NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
Basic Information
| ChEMBL ID | CHEMBL17828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXKBWZCJAKRZGY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
578.8
MW (Da)
5.77
ALogP
4
HBA
6
HBD
141.8
PSA (Ų)
0.12
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 7.32 | 7.32 | 47.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | IC50 | = | 2.86 | nM | 8.54 | Inhibitory activity against 5-hydroxytryptamine 1A receptor subtype | - |
| 5-hydroxytryptamine receptor 1D | IC50 | = | 3.35 | nM | 8.47 | Inhibitory activity against 5-hydroxytryptamine 1D receptor subtype | - |
| Sodium-dependent serotonin transporter | IC50 | = | 47.54 | nM | 7.32 | Ability to inhibit Serotonin transporter | - |
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 |
Data from ChEMBL 36 via Core Engine