Compound Detail
CHEMBL4438361
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Basic Information
| ChEMBL ID | CHEMBL4438361 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPRKJVQRTVEJJH-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
280.4
MW (Da)
2.96
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.83
IC50 1 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 7.83 | 7.74 | 14.7 | 2 |
| D(3) dopamine receptor CHEMBL234 | Ki | 7.83 | 7.74 | 14.7 | 2 |
| D(3) dopamine receptor CHEMBL234 | IC50 | 6.17 | 6.17 | 678.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 14.7 | nM | 7.83 | Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan... | 31387791 |
| D(3) dopamine receptor | Ki | = | 14.7 | nM | 7.83 | Displacement of [125I]IABN from recombinant human D3 receptor stably expressed i... | 31021617 |
| D(3) dopamine receptor | Ki | = | 22.3 | nM | 7.65 | Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan... | 31387791 |
| D(2) dopamine receptor | Ki | = | 22.3 | nM | 7.65 | Displacement of [125I]IABN from recombinant human D2 long receptor stably expres... | 31021617 |
| D(3) dopamine receptor | IC50 | = | 678.1 | nM | 6.17 | 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 |
| 31021617 | 10.1021/acs.jmedchem.9b00412 | D(3) dopamine receptor | 1 |
| 31021617 | 10.1021/acs.jmedchem.9b00412 | D(2) dopamine receptor | 1 |
| 31021617 | 10.1021/acs.jmedchem.9b00412 | Unchecked | 1 |
| 37688938 | 10.1016/j.ejmech.2023.115751 | D(3) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine