Compound Detail
CHEMBL419706
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(NCCCCN1CCC[C@@H]2c3cccc(O)c3CC[C@H]21)c1ccc(-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL419706 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIXVGZUOFPCOMV-IXCJQBJRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
454.6
MW (Da)
5.76
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 6.2 | 6.2 | 631.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.2 | 6.2 | 631.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 630.96 | nM | 6.2 | Binding affinity at Dopamine receptor D3 expressed in CHO cells by [125I]iodosul... | 9873637 |
| D(2) dopamine receptor | Ki | = | 630.96 | nM | 6.2 | Binding affinity at Dopamine receptor D2 expressed in CHO cells by [125I]iodosul... | 9873637 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873637 | 10.1016/s0960-894x(98)00512-5 | D(3) dopamine receptor | 1 |
| 9873637 | 10.1016/s0960-894x(98)00512-5 | D(2) dopamine receptor | 1 |
| 9873637 | 10.1016/s0960-894x(98)00512-5 | Dopamine receptors; D2 & D3 | 1 |
Data from ChEMBL 36 via Core Engine