Compound Detail
CHEMBL1161044
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COc1ccccc1N1CCN(Cc2ccc(CN(C(C)=O)C(C)C)n2C)CC1.O=C(O)CCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL1161044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKOJXBFXJLMVQK-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1199695 |
| Active Moiety | CHEMBL1199695 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
398.6
MW (Da)
3.11
ALogP
5
HBA
0
HBD
41.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 16.0 | nM | 7.8 | Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3... | 7473547 |
| D(2) dopamine receptor | Ki | = | 30.0 | nM | 7.52 | Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone | 7473547 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7473547 | 10.1021/jm00021a009 | Rattus norvegicus | 2 |
| 7473547 | 10.1021/jm00021a009 | D(2) dopamine receptor | 1 |
| 7473547 | 10.1021/jm00021a009 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine