Compound Detail
CHEMBL126312
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COc1ccccc1N1CCN(Cc2ccccc2CNC(=O)c2ccc3ccccc3c2)CC1.O=C(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL126312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCOSUGXOVNKXMQ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1180436 |
| Active Moiety | CHEMBL1180436 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
5.10
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 7.55 | 7.55 | 28.4 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.12 | 6.12 | 750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 28.4 | nM | 7.55 | Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpirid... | 12930150 |
| D(3) dopamine receptor | Ki | = | 750.0 | nM | 6.12 | Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpirid... | 12930150 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12930150 | 10.1021/jm030836n | D(3) dopamine receptor | 1 |
| 12930150 | 10.1021/jm030836n | D(2) dopamine receptor | 1 |
| 12930150 | 10.1021/jm030836n | Dopamine receptors; D2 & D3 | 1 |
Data from ChEMBL 36 via Core Engine