Compound Detail
CHEMBL105970
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COc1ccc(NC(=O)N2CCN(c3ccccc3C)CC2)cc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL105970 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKMAWRFQPLOJCN-WLHGVMLRSA-N |
| Parent Compound | CHEMBL1179958 |
| Active Moiety | CHEMBL1179958 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
423.6
MW (Da)
3.11
ALogP
5
HBA
1
HBD
51.3
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 7.32 | 7.32 | 48.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.41 | 6.41 | 390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B | Ki | = | 2.3 | nM | 8.64 | Affinity for 5-hydroxytryptamine 1B receptor subtype | - |
| 5-hydroxytryptamine receptor 1D | Ki | = | 48.0 | nM | 7.32 | Affinity for 5-hydroxytryptamine 1D receptor subtype | - |
| 5-hydroxytryptamine receptor 1A | Ki | = | 390.0 | nM | 6.41 | 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