Compound Detail
CHEMBL1161076
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CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3C(=O)CCCC3=O)c2)CC1.O=C(O)CCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL1161076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPFHHEWOJWIIGF-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1199436 |
| Active Moiety | CHEMBL1199436 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
435.6
MW (Da)
3.84
ALogP
5
HBA
0
HBD
53.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 8.59 | 8.59 | 2.6 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 8.07 | 8.07 | 8.6 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 7.2 | 7.2 | 63.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 | Ki | = | 2.6 | nM | 8.59 | Binding affinity towards alpha-1 adrenergic receptor using [3H]prazosin as radio... | 7473548 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 8.6 | nM | 8.07 | Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101. | 7473548 |
| D(2) dopamine receptor | Ki | = | 63.0 | nM | 7.2 | Affinity against the dopamine receptor D2 using [3H]spiperinone. | 7473548 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7473548 | 10.1021/jm00021a010 | Rattus norvegicus | 2 |
| 7473548 | 10.1021/jm00021a010 | D(2) dopamine receptor | 1 |
| 7473548 | 10.1021/jm00021a010 | 5-hydroxytryptamine receptor 1A | 1 |
| 7473548 | 10.1021/jm00021a010 | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine