Compound Detail
CHEMBL27254
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Basic Information
| ChEMBL ID | CHEMBL27254 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZTFOAIQGVVNAX-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
493.4
MW (Da)
3.63
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.41
EC50 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL2304406 | EC50 | 8.92 | 8.92 | 1.2 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 8.4 | 8.4 | 4.0 | 2 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.84 | 6.84 | 146.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | EC50 | = | 1.2 | nM | 8.92 | Effective concentration for Dopamine receptor D3 was determined | 12930150 |
| D(3) dopamine receptor | Ki | = | 3.9 | nM | 8.41 | Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpirid... | 12930150 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 4.0 | nM | 8.4 | Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus usin... | 1652026 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 3.981 | nM | 8.4 | Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) r... | 8568799 |
| Adrenergic receptor alpha-1 | Ki | = | 15.0 | nM | 7.82 | Binding affinity towards alpha-1 adrenergic receptor of rat frontal cortex using... | 1652026 |
| D(2) dopamine receptor | Ki | = | 146.0 | nM | 6.84 | Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpirid... | 12930150 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12930150 | 10.1021/jm030836n | D(3) dopamine receptor | 3 |
| 12930150 | 10.1021/jm030836n | D(2) dopamine receptor | 1 |
| 12930150 | 10.1021/jm030836n | Dopamine receptors; D2 & D3 | 1 |
| 1652026 | 10.1021/jm00112a043 | 5-hydroxytryptamine receptor 1A | 1 |
| 1652026 | 10.1021/jm00112a043 | Adrenergic receptor alpha-1 | 1 |
| 1652026 | 10.1021/jm00112a043 | Serotonin 1a (5-HT1a) receptor/Adrenergic receptor alpha-1 | 1 |
| 8568799 | 10.1021/jm950410b | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine