Compound Detail
CHEMBL1161057
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CCCCS(=O)(=O)N(C)Cc1ccc(CN2CCN(c3ccccc3OC(C)C)CC2)n1C.O=C(O)CCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL1161057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJANUHNOILADIK-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1200116 |
| Active Moiety | CHEMBL1200116 |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
476.7
MW (Da)
3.70
ALogP
6
HBA
0
HBD
58.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 7.0 | 7.0 | 100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.5 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 18.0 | nM | 7.75 | Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3... | 7473547 |
| D(2) dopamine receptor | Ki | = | 100.0 | nM | 7.0 | 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 |
| 7473547 | 10.1021/jm00021a009 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine