Compound Detail
CHEMBL453939
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NC(=O)C(CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1)N1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1
Basic Information
| ChEMBL ID | CHEMBL453939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYLIOOCBCOUPES-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
743.9
MW (Da)
7.34
ALogP
5
HBA
5
HBD
139.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.32 | 7.32 | 48.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 48.0 | nM | 7.32 | Displacement of [3H]5-hydroxytryptamine from rhesus monkey cloned 5HT1F receptor... | 18507369 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18507369 | 10.1021/jm7011722 | Unchecked | 1 |
| 18507369 | 10.1021/jm7011722 | 5-hydroxytryptamine receptor 1B | 1 |
| 18507369 | 10.1021/jm7011722 | 5-hydroxytryptamine receptor 1D | 1 |
Data from ChEMBL 36 via Core Engine