Compound Detail
CHEMBL1161054
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CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)o2)CC1.O=C(O)CCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL1161054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEYGWECEWJCQAE-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1199953 |
| Active Moiety | CHEMBL1199953 |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
425.6
MW (Da)
4.29
ALogP
5
HBA
0
HBD
49.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 7.29 | 7.29 | 51.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.91 | 6.91 | 122.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 10.48 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 51.0 | nM | 7.29 | Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3... | 7473547 |
| D(2) dopamine receptor | Ki | = | 122.0 | nM | 6.91 | 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