Compound Detail
CHEMBL323986
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COc1ccc(NC(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL323986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHDKBEUMKYAQFE-WLHGVMLRSA-N |
| Parent Compound | CHEMBL1183904 |
| Active Moiety | CHEMBL1183904 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
437.6
MW (Da)
3.42
ALogP
5
HBA
1
HBD
51.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.74
EC50 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | EC50 | 8.72 | 8.72 | 1.9 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 7.06 | 7.06 | 88.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.24 | 6.24 | 571.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B | Ki | = | 1.8 | nM | 8.74 | Affinity for 5-hydroxytryptamine 1B receptor subtype | - |
| 5-hydroxytryptamine receptor 1B | EC50 | = | 1.9 | nM | 8.72 | The compound was evaluated for intrinsic activity against human cloned 5-hydroxy... | - |
| 5-hydroxytryptamine receptor 1D | Ki | = | 88.0 | nM | 7.06 | Affinity for 5-hydroxytryptamine 1D receptor subtype | - |
| 5-hydroxytryptamine receptor 1A | Ki | = | 571.0 | nM | 6.24 | Affinity for 5-hydroxytryptamine 1A receptor subtype | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)10164-0 | 5-hydroxytryptamine receptor 1B | 2 |
| - | 10.1016/S0960-894X(97)10164-0 | 5-hydroxytryptamine receptor 1A | 1 |
| - | 10.1016/S0960-894X(97)10164-0 | 5-hydroxytryptamine receptor 1D | 1 |
Data from ChEMBL 36 via Core Engine