Compound Detail
CHEMBL501645
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O=C(Nc1ccc2[nH]cc(C3CCN(CCOCCOCCOCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL501645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBNRIXDAXMDBDQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
833.0
MW (Da)
8.54
ALogP
7
HBA
4
HBD
124.0
PSA (Ų)
0.06
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 7.5 | 7.5 | 32.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 3.9 | nM | 8.41 | Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor express... | 18507369 |
| Unchecked | Ki | = | 28.0 | nM | 7.55 | Displacement of [3H]5-hydroxytryptamine from rhesus monkey cloned 5HT1F receptor... | 18507369 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 32.0 | nM | 7.5 | Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor express... | 18507369 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18507369 | 10.1021/jm7011722 | 5-hydroxytryptamine receptor 1D | 1 |
| 18507369 | 10.1021/jm7011722 | Unchecked | 1 |
| 18507369 | 10.1021/jm7011722 | 5-hydroxytryptamine receptor 1B | 1 |
Data from ChEMBL 36 via Core Engine