Compound Detail
CHEMBL12311
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Basic Information
| ChEMBL ID | CHEMBL12311 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFKQPDBDZNBCKD-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
436.6
MW (Da)
4.06
ALogP
5
HBA
1
HBD
67.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | IC50 | 6.8 | 6.8 | 158.5 | 1 |
| D(2) dopamine receptor CHEMBL339 | IC50 | 6.8 | 6.8 | 158.5 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | IC50 | 6.4 | 6.4 | 398.1 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | IC50 | 6.1 | 6.1 | 794.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | IC50 | = | 5.012 | nM | 8.3 | Binding affinity towards 5-hydroxytryptamine 1A receptor in rat frontal cortex u... | 3373482 |
| Serotonin 2 (5-HT2) receptor | IC50 | = | 158.49 | nM | 6.8 | Binding affinity towards 5-hydroxytryptamine 2 receptor in rat brain membrane us... | 3373482 |
| D(2) dopamine receptor | IC50 | = | 158.49 | nM | 6.8 | Binding affinity against Dopamine receptor D2 in rat brain membrane using [3H]-8... | 3373482 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 398.11 | nM | 6.4 | Binding affinity against 5-HT1B receptor in rat brain membrane using [3H]8-OH-DP... | 3373482 |
| Adrenergic receptor alpha-1 | IC50 | = | 794.33 | nM | 6.1 | Binding affinity against alpha-1 adrenergic receptor in rat brain membrane using... | 3373482 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3373482 | 10.1021/jm00401a007 | 5-hydroxytryptamine receptor 1A | 1 |
| 3373482 | 10.1021/jm00401a007 | 5-hydroxytryptamine receptor 1B | 1 |
| 3373482 | 10.1021/jm00401a007 | Serotonin 2 (5-HT2) receptor | 1 |
| 3373482 | 10.1021/jm00401a007 | Adrenergic receptor alpha-1 | 1 |
| 3373482 | 10.1021/jm00401a007 | Adrenergic receptor alpha-2 | 1 |
| 3373482 | 10.1021/jm00401a007 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine