Compound Detail
CHEMBL2203405
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CCCN(CC[C@]1(O)C[C@@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
Basic Information
| ChEMBL ID | CHEMBL2203405 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXYZJXCNTMMWEO-BCQCSXDESA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
478.7
MW (Da)
4.16
ALogP
6
HBA
3
HBD
91.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL3138 | Ki | 9.4 | 9.4 | 0.4 | 2 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.14 | 6.14 | 725.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 5.79 | 5.79 | 1616.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.4 | nM | 9.4 | Displacement of [3H]R(+)-7-OH-DPAT from Sprague-Dawley rat dopamine D3 receptor ... | 22125662 |
| D(3) dopamine receptor | Ki | = | 0.4 | nM | 9.4 | Displacement of [3H]R-(+)-7-OHDPAT from dopamine D3 receptor in Sprague-Dawley r... | 24848155 |
| D(2) dopamine receptor | Ki | = | 725.0 | nM | 6.14 | Displacement of [3H]Spiperone from Sprague-Dawley rat dopamine D2-like receptor ... | 22125662 |
| D(2) dopamine receptor | Ki | = | 725.0 | nM | 6.14 | Displacement of [3H]Spiperone from dopamine D2-like receptor in Sprague-Dawley r... | 24848155 |
| Unchecked | Ki | = | 1616.0 | nM | 5.79 | Displacement of [3H]SCH 23390 from Sprague-Dawley rat dopamine D1-like receptor ... | 22125662 |
| Unchecked | Ki | = | 1616.0 | nM | 5.79 | Displacement of [3H]SCH 23390 from dopamine D1-like receptor in Sprague-Dawley r... | 24848155 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22125662 | 10.1021/ml200100t | Rattus norvegicus | 3 |
| 22125662 | 10.1021/ml200100t | Unchecked | 3 |
| 24848155 | 10.1021/jm401798r | Unchecked | 3 |
| 22125662 | 10.1021/ml200100t | D(2) dopamine receptor | 1 |
| 22125662 | 10.1021/ml200100t | D(3) dopamine receptor | 1 |
| 24848155 | 10.1021/jm401798r | D(2) dopamine receptor | 1 |
| 24848155 | 10.1021/jm401798r | D(3) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine