Compound Detail
CHEMBL450852
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O=C(Nc1ccc2[nH]cc(C3CCN(C/C=C/CN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL450852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGZWMDBRYUGTKF-OWOJBTEDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
726.9
MW (Da)
9.05
ALogP
4
HBA
4
HBD
96.3
PSA (Ų)
0.11
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 6.99 | 6.99 | 103.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 24.0 | nM | 7.62 | Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor express... | 18507369 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 103.0 | nM | 6.99 | 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