Compound Detail
CHEMBL357830
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NCCc1c[nH]c2ccc(OCC(=O)N3CCC(C4CCN(C(=O)COc5ccc6[nH]cc(CCN)c6c5)CC4)CC3)cc12
Basic Information
| ChEMBL ID | CHEMBL357830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQMSKBYHTUAWDC-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
600.8
MW (Da)
3.59
ALogP
6
HBA
4
HBD
142.7
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.66
EC50 1 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 9.66 | 9.66 | 0.2 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | EC50 | 9.59 | 9.59 | 0.3 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 9.57 | 9.57 | 0.3 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.4 | 8.4 | 4.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B | Ki | = | 0.22 | nM | 9.66 | Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-... | 8960551 |
| 5-hydroxytryptamine receptor 1B | EC50 | = | 0.26 | nM | 9.59 | Inhibition of forskolin-stimulated c-AMP formation by human 5-hydroxytryptamine ... | 8960551 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 0.27 | nM | 9.57 | Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-... | 8960551 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 4.0 | nM | 8.4 | Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-... | 8960551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8960551 | 10.1021/jm960552l | 5-hydroxytryptamine receptor 1B | 2 |
| 8960551 | 10.1021/jm960552l | 5-hydroxytryptamine receptor 1D | 1 |
| 8960551 | 10.1021/jm960552l | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine