Compound Detail
CHEMBL144397
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NCCc1c[nH]c2ccc(OCC(=O)NCCCNC(=O)COc3ccc4[nH]cc(CCN)c4c3)cc12
Basic Information
| ChEMBL ID | CHEMBL144397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKSNOTTUESOCSY-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
1.73
ALogP
6
HBA
6
HBD
160.3
PSA (Ų)
0.14
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.52
EC50 1 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | EC50 | 10.05 | 10.05 | 0.1 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.07 | 8.07 | 8.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B | EC50 | = | 0.09 | nM | 10.05 | Inhibition of forskolin-stimulated c-AMP formation by human 5-hydroxytryptamine ... | 8960551 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 0.3 | nM | 9.52 | Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-... | 8960551 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 0.3 | nM | 9.52 | Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-... | 8960551 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 8.6 | nM | 8.07 | 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