Compound Detail
CHEMBL1739963
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Basic Information
| ChEMBL ID | CHEMBL1739963 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVWNOPFEOFGKFJ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
5.10
ALogP
5
HBA
1
HBD
44.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.77
IC50 1 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 9.77 | 9.77 | 0.2 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 7.56 | 7.56 | 27.7 | 1 |
| D(3) dopamine receptor CHEMBL234 | IC50 | 6.21 | 6.21 | 611.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 0.17 | nM | 9.77 | Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan... | 31387791 |
| D(3) dopamine receptor | Ki | = | 27.7 | nM | 7.56 | Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan... | 31387791 |
| D(3) dopamine receptor | IC50 | = | 611.7 | nM | 6.21 | Binding affinity to human D3 receptor expressed in CHO-K1 cells assessed as inhi... | 37688938 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31387791 | 10.1016/j.bmcl.2019.07.020 | D(3) dopamine receptor | 1 |
| 31387791 | 10.1016/j.bmcl.2019.07.020 | D(2) dopamine receptor | 1 |
| 37688938 | 10.1016/j.ejmech.2023.115751 | D(3) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine