Compound Detail
CHEMBL2146509
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CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
Basic Information
| ChEMBL ID | CHEMBL2146509 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNUFVRJZHRSFOO-UFYCRDLUSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
506.7
MW (Da)
4.23
ALogP
7
HBA
2
HBD
97.5
PSA (Ų)
0.50
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL3138 | Ki | 9.11 | 9.11 | 0.8 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.42 | 6.045 | 38.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.78 | nM | 9.11 | Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homoge... | 22871578 |
| Unchecked | Ki | = | 38.0 | nM | 7.42 | Displacement of [3H]Spiperone from dopamine D2 like receptor in rat brain homoge... | 22871578 |
| Unchecked | Ki | = | 21330.0 | nM | 4.67 | Displacement of [3H]SCH23390 from dopamine D1 like receptor in rat brain homogen... | 22871578 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22871578 | 10.1016/j.bmcl.2012.07.003 | Unchecked | 3 |
| 22871578 | 10.1016/j.bmcl.2012.07.003 | D(3) dopamine receptor | 1 |
| 22871578 | 10.1016/j.bmcl.2012.07.003 | Dopamine receptor D2 and D3 | 1 |
Data from ChEMBL 36 via Core Engine