Compound Detail
CHEMBL1087585
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Basic Information
| ChEMBL ID | CHEMBL1087585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEKVAXCQMOFXKK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
3.66
ALogP
5
HBA
2
HBD
87.7
PSA (Ų)
0.58
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL2094251 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 5.0 | nM | 8.3 | Displacement of [3H]citalopram form human SRET by liquid scintillation counting | 20347298 |
| D(2) dopamine receptor | Ki | = | 7.0 | nM | 8.15 | Displacement of [3H]spiperone form human dopamine D2 receptor by liquid scintill... | 20347298 |
| Adrenergic receptor alpha-1 | Ki | = | 1100.0 | nM | 5.96 | Binding affinity to human alpha1 adrenergic receptor by radioligand displacement... | 20347298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20347298 | 10.1016/j.bmcl.2010.02.105 | D(2) dopamine receptor | 2 |
| 20347298 | 10.1016/j.bmcl.2010.02.105 | Sodium-dependent serotonin transporter | 1 |
| 20347298 | 10.1016/j.bmcl.2010.02.105 | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine