Compound Detail
CHEMBL423671
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COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL423671 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWADTSDGYTVLDK-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
521.7
MW (Da)
4.10
ALogP
6
HBA
1
HBD
79.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 9.5 | 9.5 | 0.3 | 1 |
| Unchecked CHEMBL612545 | Ki | 9.5 | 9.5 | 0.3 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 7.9 | 7.9 | 12.6 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 7.7 | 7.7 | 19.9 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.6 | 7.6 | 25.1 | 1 |
| D(1A) dopamine receptor CHEMBL265 | Ki | 6.8 | 6.8 | 158.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.3162 | nM | 9.5 | Binding affinity towards Chinese hamster ovary cells transfected with human D3 r... | - |
| Unchecked | Ki | = | 0.3162 | nM | 9.5 | Binding affinity towards dopamine receptor D3 was determined | 15808487 |
| Adrenergic receptor alpha-1 | Ki | = | 12.59 | nM | 7.9 | Compound was evaluated for binding affinity towards Alpha-1 adrenergic receptor ... | - |
| 5-hydroxytryptamine receptor 1A | Ki | = | 19.95 | nM | 7.7 | Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in ... | - |
| D(2) dopamine receptor | Ki | = | 25.12 | nM | 7.6 | Binding affinity towards mouse LtK- cells transfected with human D2 receptor usi... | - |
| D(1A) dopamine receptor | Ki | = | 158.49 | nM | 6.8 | Binding affinity towards D1 receptor using [3H]-SCH- 23390 in rat striatal tissu... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00011-H | D(3) dopamine receptor | 1 |
| - | 10.1016/0960-894X(95)00011-H | D(2) dopamine receptor | 1 |
| - | 10.1016/0960-894X(95)00011-H | D(1A) dopamine receptor | 1 |
| - | 10.1016/0960-894X(95)00011-H | 5-hydroxytryptamine receptor 1A | 1 |
| - | 10.1016/0960-894X(95)00011-H | Adrenergic receptor alpha-1 | 1 |
| 15808487 | 10.1016/j.bmcl.2005.02.012 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine