Compound Detail
CHEMBL559399
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Basic Information
| ChEMBL ID | CHEMBL559399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIMWCYPGUODYMF-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
410.5
MW (Da)
2.32
ALogP
6
HBA
1
HBD
60.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(4) dopamine receptor CHEMBL219 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| D(1A) dopamine receptor CHEMBL2967 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.4 | 6.24 | 400.0 | 2 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.2 | 6.2 | 630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(4) dopamine receptor | Ki | = | 16.0 | nM | 7.8 | Displacement of [3H]spiroperidol from human cloned dopamine D4.4 receptor expres... | 19481941 |
| D(1A) dopamine receptor | Ki | = | 160.0 | nM | 6.8 | Displacement of [3H]SCH23390 from bovine dopamine D1 receptor | 19481941 |
| D(2) dopamine receptor | Ki | = | 400.0 | nM | 6.4 | Displacement of [3H]spiroperidol from human cloned dopamine D2 short receptor ex... | 19481941 |
| D(3) dopamine receptor | Ki | = | 630.0 | nM | 6.2 | Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor expresse... | 19481941 |
| D(2) dopamine receptor | Ki | = | 840.0 | nM | 6.08 | Displacement of [3H]SCH23390 from human cloned dopamine D2 long receptor express... | 19481941 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19481941 | 10.1016/j.bmc.2009.05.015 | D(2) dopamine receptor | 2 |
| 19481941 | 10.1016/j.bmc.2009.05.015 | D(1A) dopamine receptor | 1 |
| 19481941 | 10.1016/j.bmc.2009.05.015 | D(3) dopamine receptor | 1 |
| 19481941 | 10.1016/j.bmc.2009.05.015 | D(4) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine