Compound Detail
CHEMBL321818
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Cc1ccccc1N1CCN(C(=O)COc2ccc3[nH]cc(CCN)c3c2)CC1.O=C(O)/C=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL321818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMXIXTFJNJQPIE-WLHGVMLRSA-N |
| Parent Compound | CHEMBL120055 |
| Active Moiety | CHEMBL120055 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
2.71
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.1
EC50 1 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | EC50 | 8.68 | 8.68 | 2.1 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.1 | 8.1 | 8.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B | Ki | = | 0.8 | nM | 9.1 | Affinity for 5-hydroxytryptamine 1B receptor subtype | - |
| 5-hydroxytryptamine receptor 1D | Ki | = | 2.0 | nM | 8.7 | Affinity for 5-hydroxytryptamine 1D receptor subtype | - |
| 5-hydroxytryptamine receptor 1B | EC50 | = | 2.1 | nM | 8.68 | The compound was evaluated for intrinsic activity against human cloned 5-hydroxy... | - |
| 5-hydroxytryptamine receptor 1A | Ki | = | 8.0 | nM | 8.1 | 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