Compound Detail
CHEMBL494509
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Nc1nc2c(s1)C[C@@H](N(CCC1CCCCC1)CC[C@H]1CC[C@H](NC(=O)c3ccc4ccccc4c3)CC1)CC2
Basic Information
| ChEMBL ID | CHEMBL494509 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCKRGEPENASGES-ARVREXMNSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
558.8
MW (Da)
7.39
ALogP
5
HBA
2
HBD
71.2
PSA (Ų)
0.29
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL3138 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| D(1A) dopamine receptor CHEMBL265 | Ki | 5.36 | 5.36 | 4400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 23.0 | nM | 7.64 | Displacement of [3H]PD128907 from dopamine D3 receptor in Sprague-Dawley rat ven... | 18785726 |
| D(2) dopamine receptor | Ki | = | 1200.0 | nM | 5.92 | Displacement of [3H]Spiperone from D2 receptor in Sprague-Dawley rat caudate-put... | 18785726 |
| D(1A) dopamine receptor | Ki | = | 4400.0 | nM | 5.36 | 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