Compound Detail
CHEMBL539057
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Basic Information
| ChEMBL ID | CHEMBL539057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNOCPDWBMYJQTK-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1189601 |
| Active Moiety | CHEMBL1189601 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
291.4
MW (Da)
4.67
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL324 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 8.02 | 8.02 | 9.5 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.09 | 7.09 | 82.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 3.0 | nM | 8.52 | Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide... | 7861418 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 8.0 | nM | 8.1 | Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide... | 7861418 |
| D(4) dopamine receptor | Ki | = | 9.5 | nM | 8.02 | Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D4 in C... | 7861418 |
| D(2) dopamine receptor | Ki | = | 82.0 | nM | 7.09 | Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D2L in ... | 7861418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7861418 | 10.1021/jm00004a016 | D(2) dopamine receptor | 1 |
| 7861418 | 10.1021/jm00004a016 | D(4) dopamine receptor | 1 |
| 7861418 | 10.1021/jm00004a016 | 5-hydroxytryptamine receptor 2A | 1 |
| 7861418 | 10.1021/jm00004a016 | 5-hydroxytryptamine receptor 2C | 1 |
| 7861418 | 10.1021/jm00004a016 | Dopamine receptors; D2 & D4 | 1 |
| 7861418 | 10.1021/jm00004a016 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine