Compound Detail
CHEMBL21008
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Basic Information
| ChEMBL ID | CHEMBL21008 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNJCAZOZKRWGKA-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
347.5
MW (Da)
2.76
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 9.0 | 9.0 | 1.0 | 2 |
| D(4) dopamine receptor CHEMBL219 | Ki | 7.9 | 7.9 | 12.6 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.7 | 7.7 | 19.9 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 7.13 | 7.13 | 74.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 1.0 | nM | 9.0 | Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus usin... | 1652026 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 1.0 | nM | 9.0 | Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) r... | 8568799 |
| D(4) dopamine receptor | Ki | = | 12.59 | nM | 7.9 | Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells... | - |
| D(2) dopamine receptor | Ki | = | 19.95 | nM | 7.7 | Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, us... | - |
| Adrenergic receptor alpha-1 | Ki | = | 74.0 | nM | 7.13 | Binding affinity towards alpha-1 adrenergic receptor of rat frontal cortex using... | 1652026 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| - | 10.1016/0960-894X(96)00198-9 | D(4) dopamine receptor | 1 |
| - | 10.1016/0960-894X(96)00198-9 | D(2) dopamine receptor | 1 |
| - | 10.1016/0960-894X(96)00198-9 | Dopamine receptors; D2 & D4 | 1 |
Data from ChEMBL 36 via Core Engine