Compound Detail
CHEMBL494511
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CCCN(CC[C@H]1CC[C@H](NC(=O)c2cc3ccccc3o2)CC1)[C@H]1CCc2nc(N)sc2C1
Basic Information
| ChEMBL ID | CHEMBL494511 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTWMPEGOAVNGOY-JBACZVJFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
480.7
MW (Da)
5.42
ALogP
6
HBA
2
HBD
84.4
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL3138 | Ki | 9.29 | 9.29 | 0.5 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 7.17 | 7.17 | 68.0 | 1 |
| D(1A) dopamine receptor CHEMBL265 | Ki | 5.31 | 5.31 | 4900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.51 | nM | 9.29 | Displacement of [3H]PD128907 from dopamine D3 receptor in Sprague-Dawley rat ven... | 18785726 |
| D(2) dopamine receptor | Ki | = | 68.0 | nM | 7.17 | Displacement of [3H]Spiperone from D2 receptor in Sprague-Dawley rat caudate-put... | 18785726 |
| D(1A) dopamine receptor | Ki | = | 4900.0 | nM | 5.31 | Displacement of [3H]SCH23390 from D1-like receptor in Sprague-Dawley rat striatu... | 18785726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18785726 | 10.1021/jm800471h | Unchecked | 2 |
| 18785726 | 10.1021/jm800471h | D(3) dopamine receptor | 1 |
| 18785726 | 10.1021/jm800471h | D(2) dopamine receptor | 1 |
| 18785726 | 10.1021/jm800471h | D(1A) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine