Compound Detail
CHEMBL2113056
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COc1ccc(-c2cc3[nH]c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)c3[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL2113056 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUYWLMDHKBMZQX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
480.0
MW (Da)
3.17
ALogP
6
HBA
2
HBD
86.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL339 | Ki | 8.65 | 8.65 | 2.2 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 8.47 | 8.47 | 3.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 2.23 | nM | 8.65 | Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatum | 15801833 |
| Adrenergic receptor alpha-1 | Ki | = | 3.4 | nM | 8.47 | Inhibition of [3H]prazosin binding to Alpha-1 adrenergic receptor from rat corte... | 15801833 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15801833 | 10.1021/jm040870h | Unchecked | 2 |
| 15801833 | 10.1021/jm040870h | Adrenergic receptor alpha-1 | 1 |
| 15801833 | 10.1021/jm040870h | 5-hydroxytryptamine receptor 1A | 1 |
| 15801833 | 10.1021/jm040870h | D(1A) dopamine receptor | 1 |
| 15801833 | 10.1021/jm040870h | D(2) dopamine receptor | 1 |
| 15801833 | 10.1021/jm040870h | Serotonin 1a (5-HT1a) receptor/Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine