Compound Detail
CHEMBL4437341
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Basic Information
| ChEMBL ID | CHEMBL4437341 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWLLDUFWUOASGN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
10
Publications
0
Known Names
Molecular Properties
444.6
MW (Da)
4.62
ALogP
5
HBA
1
HBD
59.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.13 | 6.13 | 743.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 6.09 | 6.09 | 806.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 220.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 74.44 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 10.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.5 | nM | 9.3 | Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan... | 31387791 |
| D(2) dopamine receptor | Ki | = | 743.0 | nM | 6.13 | Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan... | 31387791 |
| D(4) dopamine receptor | Ki | = | 806.0 | nM | 6.09 | Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan... | 31387791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31387791 | 10.1016/j.bmcl.2019.07.020 | ADMET | 7 |
| 31387791 | 10.1016/j.bmcl.2019.07.020 | D(3) dopamine receptor | 3 |
| 31387791 | 10.1016/j.bmcl.2019.07.020 | D(2) dopamine receptor | 1 |
| 31387791 | 10.1016/j.bmcl.2019.07.020 | Unchecked | 1 |
| 31387791 | 10.1016/j.bmcl.2019.07.020 | D(1A) dopamine receptor | 1 |
| 31387791 | 10.1016/j.bmcl.2019.07.020 | D(4) dopamine receptor | 1 |
| 31387791 | 10.1016/j.bmcl.2019.07.020 | D(1B) dopamine receptor | 1 |
| 31387791 | 10.1016/j.bmcl.2019.07.020 | Cytochrome P450 2C9 | 1 |
| 31387791 | 10.1016/j.bmcl.2019.07.020 | Cytochrome P450 2D6 | 1 |
| 31387791 | 10.1016/j.bmcl.2019.07.020 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine