Compound Detail
CHEMBL569513
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Basic Information
| ChEMBL ID | CHEMBL569513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZEIYGHCLSNJBKD-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
3.67
ALogP
4
HBA
2
HBD
68.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 7.77 | 7.495 | 17.0 | 2 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.66 | 7.58 | 22.0 | 2 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 6.66 | 6.66 | 220.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 6.17 | 6.17 | 680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 17.0 | nM | 7.77 | Displacement of [3H]spiperone from D2 receptor | 19720528 |
| Sodium-dependent serotonin transporter | Ki | = | 22.0 | nM | 7.66 | Displacement of [3H]citalopram from human serotonin transporter expressed in HEK... | 19720528 |
| Sodium-dependent serotonin transporter | Ki | = | 32.0 | nM | 7.5 | Displacement of [3H]citalopram from human serotonin transporter expressed in HEK... | 19720528 |
| D(2) dopamine receptor | Ki | = | 60.0 | nM | 7.22 | Displacement of [3H]spiperone from D2 receptor | 19720528 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 130.0 | nM | 6.89 | Agonist activity at 5-HT2A receptor | 19720528 |
| Adrenergic receptor alpha-1 | Ki | = | 220.0 | nM | 6.66 | Binding affinity to alpha1 adrenergic receptor in rat brain membrane by radiolig... | 19720528 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 680.0 | nM | 6.17 | Binding affinity to 5-HT2B receptor | 19720528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19720528 | 10.1016/j.bmcl.2009.08.050 | Rattus norvegicus | 4 |
| 19720528 | 10.1016/j.bmcl.2009.08.050 | D(2) dopamine receptor | 3 |
| 19720528 | 10.1016/j.bmcl.2009.08.050 | Mus musculus | 3 |
| 19720528 | 10.1016/j.bmcl.2009.08.050 | Sodium-dependent serotonin transporter | 2 |
| 19720528 | 10.1016/j.bmcl.2009.08.050 | 5-hydroxytryptamine receptor 2B | 2 |
| 19720528 | 10.1016/j.bmcl.2009.08.050 | 5-hydroxytryptamine receptor 2A | 1 |
| 19720528 | 10.1016/j.bmcl.2009.08.050 | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine