Compound Detail
CHEMBL4459381
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Basic Information
| ChEMBL ID | CHEMBL4459381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPNFHFXNWYTHCJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
435.6
MW (Da)
4.45
ALogP
5
HBA
2
HBD
55.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 7.78 | 7.78 | 16.7 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.46 | 5.46 | 3449.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1567 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 16.7 | nM | 7.78 | Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan... | 31387791 |
| D(2) dopamine receptor | Ki | = | 3449.0 | nM | 5.46 | 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 | D(3) dopamine receptor | 1 |
| 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 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine