Compound Detail
CHEMBL197656
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COc1ccccc1-c1cc2c(=O)n(CCN3CCN(c4ccccc4Cl)CC3)c(=O)[nH]c2[nH]1
Basic Information
| ChEMBL ID | CHEMBL197656 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBIXFEYHANJCTO-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
480.0
MW (Da)
3.17
ALogP
6
HBA
2
HBD
86.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 CHEMBL2094251 | Ki | 8.48 | 8.48 | 3.3 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.44 | 6.44 | 363.2 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 5.99 | 5.99 | 1030.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 5.07 | 5.07 | 8550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 | Ki | = | 3.32 | nM | 8.48 | Binding affinity to adrenergic alpha-1 receptor | 16216506 |
| D(2) dopamine receptor | Ki | = | 363.2 | nM | 6.44 | Binding affinity to dopamine D2 receptor | 16216506 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 1030.0 | nM | 5.99 | Binding affinity to 5HT1A | 16216506 |
| D(1A) dopamine receptor | Ki | = | 8550.0 | nM | 5.07 | Binding affinity to dopamine D1 receptor | 16216506 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16216506 | 10.1016/j.bmcl.2005.09.027 | Unchecked | 3 |
| 16216506 | 10.1016/j.bmcl.2005.09.027 | Adrenergic receptor alpha-1 | 1 |
| 16216506 | 10.1016/j.bmcl.2005.09.027 | 5-hydroxytryptamine receptor 1A | 1 |
| 16216506 | 10.1016/j.bmcl.2005.09.027 | D(1A) dopamine receptor | 1 |
| 16216506 | 10.1016/j.bmcl.2005.09.027 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine