Compound Detail
CHEMBL129465
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COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1.O=C(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL129465 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOXMIFPWNKAOTO-RSGUCCNWSA-N |
| Parent Compound | CHEMBL1180536 |
| Active Moiety | CHEMBL1180536 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
438.5
MW (Da)
3.34
ALogP
6
HBA
1
HBD
88.0
PSA (Ų)
0.26
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 9.13 | 9.13 | 0.7 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.85 | 7.85 | 14.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.74 | nM | 9.13 | Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpirid... | 12930150 |
| D(2) dopamine receptor | Ki | = | 14.0 | nM | 7.85 | Binding affinity for human dopamine receptor D2 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