Compound Detail
CHEMBL599487
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CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CN(C)S(=O)(=O)c3ccccc3)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL599487 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDYARYSVVYXICE-HSZRJFAPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
471.0
MW (Da)
4.49
ALogP
4
HBA
1
HBD
60.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL2056 | Ki | 9.22 | 9.22 | 0.6 | 1 |
| D(1B) dopamine receptor CHEMBL1850 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.48 | 6.48 | 331.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 5.36 | 5.36 | 4331.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | Ki | = | 0.6 | nM | 9.22 | Binding affinity to dopamine D1 receptor | 20061148 |
| D(1B) dopamine receptor | Ki | = | 1.2 | nM | 8.92 | Binding affinity to dopamine D5 receptor | 20061148 |
| D(2) dopamine receptor | Ki | = | 331.0 | nM | 6.48 | Binding affinity to dopamine D2 receptor | 20061148 |
| D(4) dopamine receptor | Ki | = | 4331.0 | nM | 5.36 | Binding affinity to dopamine D4 receptor | 20061148 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20061148 | 10.1016/j.bmcl.2009.12.100 | D(1A) dopamine receptor | 1 |
| 20061148 | 10.1016/j.bmcl.2009.12.100 | D(1B) dopamine receptor | 1 |
| 20061148 | 10.1016/j.bmcl.2009.12.100 | D(2) dopamine receptor | 1 |
| 20061148 | 10.1016/j.bmcl.2009.12.100 | D(4) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine