Compound Detail
CHEMBL502138
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CN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCCCCCCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
Basic Information
| ChEMBL ID | CHEMBL502138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMIDHESOKKYAGZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
681.0
MW (Da)
9.53
ALogP
4
HBA
4
HBD
96.3
PSA (Ų)
0.08
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.77 | 8.77 | 1.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B | Ki | = | 0.5 | nM | 9.3 | Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor express... | 18507369 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 1.7 | nM | 8.77 | Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor express... | 18507369 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18507369 | 10.1021/jm7011722 | 5-hydroxytryptamine receptor 1B | 3 |
| 18507369 | 10.1021/jm7011722 | Unchecked | 1 |
| 18507369 | 10.1021/jm7011722 | 5-hydroxytryptamine receptor 1D | 1 |
Data from ChEMBL 36 via Core Engine