Compound Detail
CHEMBL2203404
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CCCN(CC[C@H]1C[C@@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
Basic Information
| ChEMBL ID | CHEMBL2203404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHQPPKAEMPWTTE-NMNUPHIUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
462.7
MW (Da)
5.05
ALogP
5
HBA
2
HBD
71.2
PSA (Ų)
0.49
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL3138 | Ki | 9.46 | 9.46 | 0.3 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.25 | 6.25 | 564.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.51 | 5.51 | 3058.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.35 | nM | 9.46 | Displacement of [3H]R(+)-7-OH-DPAT from Sprague-Dawley rat dopamine D3 receptor ... | 22125662 |
| D(2) dopamine receptor | Ki | = | 564.0 | nM | 6.25 | Displacement of [3H]Spiperone from Sprague-Dawley rat dopamine D2-like receptor ... | 22125662 |
| Unchecked | Ki | = | 3058.0 | nM | 5.51 | Displacement of [3H]SCH 23390 from Sprague-Dawley rat dopamine D1-like receptor ... | 22125662 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22125662 | 10.1021/ml200100t | Unchecked | 3 |
| 22125662 | 10.1021/ml200100t | D(2) dopamine receptor | 1 |
| 22125662 | 10.1021/ml200100t | D(3) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine