Compound Detail
CHEMBL2112910
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Basic Information
| ChEMBL ID | CHEMBL2112910 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQCBREVTQLCAFL-UHFFFAOYSA-N |
| Parent Compound | CHEMBL59725 |
| Active Moiety | CHEMBL59725 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
462.4
MW (Da)
5.54
ALogP
4
HBA
1
HBD
35.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL3138 | Ki | 9.85 | 9.85 | 0.1 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 6.18 | 6.18 | 656.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 5.26 | 5.26 | 5500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.14 | nM | 9.85 | Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as r... | 12477356 |
| D(2) dopamine receptor | Ki | = | 170.0 | nM | 6.77 | Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as ra... | 12477356 |
| Adrenergic receptor alpha-1 | Ki | = | 656.0 | nM | 6.18 | Binding affinity towards Alpha-1 adrenergic receptor from rat cortical membranes | 12477356 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 5500.0 | nM | 5.26 | Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal me... | 12477356 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12477356 | 10.1021/jm020952a | D(4) dopamine receptor | 2 |
| 12477356 | 10.1021/jm020952a | D(3) dopamine receptor | 1 |
| 12477356 | 10.1021/jm020952a | D(2) dopamine receptor | 1 |
| 12477356 | 10.1021/jm020952a | 5-hydroxytryptamine receptor 1A | 1 |
| 12477356 | 10.1021/jm020952a | Adrenergic receptor alpha-1 | 1 |
| 12477356 | 10.1021/jm020952a | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine