Compound Detail
CHEMBL419505
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL419505 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUXYQVLOCMVIJF-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
480.4
MW (Da)
5.97
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.05
IC50 1 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 9.05 | 9.05 | 0.9 | 2 |
| CHO CHEMBL613853 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | Ki | 6.9 | 6.9 | 125.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.58 | 6.58 | 262.0 | 2 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 6.26 | 6.26 | 547.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.9 | nM | 9.05 | Binding affinity at dopamine receptor D3 | 11543687 |
| D(3) dopamine receptor | Ki | = | 0.9 | nM | 9.05 | Compound was evaluated for binding affinity against human Dopamine receptor D3 t... | 9873609 |
| CHO | IC50 | = | 6.8 | nM | 8.17 | Compound was tested for stimulation of mitogenesis in CHO.hD3 cells in a dose de... | 9873609 |
| Serotonin 2 (5-HT2) receptor | Ki | = | 125.0 | nM | 6.9 | Compound was evaluated for binding affinity against 5-hydroxytryptamine 2 recept... | 9873609 |
| D(2) dopamine receptor | Ki | = | 262.0 | nM | 6.58 | Binding affinity at human dopamine receptor D2 | 11543687 |
| D(2) dopamine receptor | Ki | = | 262.0 | nM | 6.58 | Compound was evaluated for binding affinity against Dopamine receptor D2 subtype... | 9873609 |
| Adrenergic receptor alpha-1 | Ki | = | 547.0 | nM | 6.26 | Compound was evaluated for binding affinity against Alpha-1 adrenergic receptor ... | 9873609 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11543687 | 10.1021/jm010146o | D(3) dopamine receptor | 1 |
| 11543687 | 10.1021/jm010146o | D(2) dopamine receptor | 1 |
| 11543687 | 10.1021/jm010146o | D(4) dopamine receptor | 1 |
| 11543687 | 10.1021/jm010146o | Dopamine receptors; D2 & D3 | 1 |
| 11543687 | 10.1021/jm010146o | Dopamine receptors; D3 & D4 | 1 |
| 9873609 | 10.1016/s0960-894x(98)00469-7 | D(1A) dopamine receptor | 1 |
| 9873609 | 10.1016/s0960-894x(98)00469-7 | D(2) dopamine receptor | 1 |
| 9873609 | 10.1016/s0960-894x(98)00469-7 | D(3) dopamine receptor | 1 |
| 9873609 | 10.1016/s0960-894x(98)00469-7 | D(4) dopamine receptor | 1 |
| 9873609 | 10.1016/s0960-894x(98)00469-7 | D(1B) dopamine receptor | 1 |
| 9873609 | 10.1016/s0960-894x(98)00469-7 | Adrenergic receptor alpha-1 | 1 |
| 9873609 | 10.1016/s0960-894x(98)00469-7 | Serotonin 2 (5-HT2) receptor | 1 |
| 9873609 | 10.1016/s0960-894x(98)00469-7 | CHO | 1 |
Data from ChEMBL 36 via Core Engine