Compound Detail
CHEMBL2158640
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Basic Information
| ChEMBL ID | CHEMBL2158640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCPZZHOBAUELHR-GJYOXNSLSA-N |
| Parent Compound | CHEMBL2221044 |
| Active Moiety | CHEMBL2221044 |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
353.5
MW (Da)
4.10
ALogP
4
HBA
3
HBD
63.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.96
EC50 1 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.0 | 7.1 | 10.0 | 2 |
| D(3) dopamine receptor CHEMBL234 | EC50 | 7.34 | 7.34 | 46.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 6.04 | 6.04 | 921.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 1.1 | nM | 8.96 | Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed... | 23018094 |
| Unchecked | Ki | = | 10.0 | nM | 8.0 | Displacement of [3H]-N-methylspiperone from dopamine D2 like receptor in pig str... | 23018094 |
| D(3) dopamine receptor | EC50 | = | 46.0 | nM | 7.34 | Agonist activity at dopamine D3 receptor in human U2OS-D3 cells assessed as EA-t... | 23018094 |
| D(2) dopamine receptor | Ki | = | 160.0 | nM | 6.8 | Displacement of [3H]-N-methylspiperone from human dopamine D2long receptor expre... | 23018094 |
| Unchecked | Ki | = | 630.0 | nM | 6.2 | Displacement of [3H]-SCH-23390 from dopamine D1 like receptor in pig striatal ho... | 23018094 |
| D(1A) dopamine receptor | Ki | = | 921.0 | nM | 6.04 | Displacement of [3H]-SCH-23390 from human dopamine D1 receptor expressed in HEK2... | 23018094 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23018094 | 10.1016/j.bmc.2012.08.058 | Unchecked | 5 |
| 23018094 | 10.1016/j.bmc.2012.08.058 | D(3) dopamine receptor | 3 |
| 23018094 | 10.1016/j.bmc.2012.08.058 | D(2) dopamine receptor | 1 |
| 23018094 | 10.1016/j.bmc.2012.08.058 | D(1A) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine