Compound Detail
CHEMBL522044
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Basic Information
| ChEMBL ID | CHEMBL522044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHFKMHGOYNDZEI-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
430.4
MW (Da)
5.52
ALogP
4
HBA
0
HBD
28.6
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 7.62 | 7.62 | 24.2 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 7.48 | 7.48 | 32.9 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 6.91 | 6.91 | 122.8 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.67 | 6.67 | 215.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 24.2 | nM | 7.62 | Displacement of [3H]8OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippoc... | 19072656 |
| D(3) dopamine receptor | Ki | = | 32.92 | nM | 7.48 | Displacement of [3H]7OH-DPAT from dopamine D3 receptor expressed in Sf9 cells by... | 19072656 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 122.76 | nM | 6.91 | Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cort... | 19072656 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 160.0 | nM | 6.8 | Binding affinity to human ERG expressed in HEK293 cells by whole cell patch clam... | 19072656 |
| D(2) dopamine receptor | Ki | = | 215.0 | nM | 6.67 | Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat... | 19072656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19072656 | 10.1021/jm800689g | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19072656 | 10.1021/jm800689g | Unchecked | 1 |
| 19072656 | 10.1021/jm800689g | 5-hydroxytryptamine receptor 1A | 1 |
| 19072656 | 10.1021/jm800689g | D(3) dopamine receptor | 1 |
| 19072656 | 10.1021/jm800689g | D(2) dopamine receptor | 1 |
| 19072656 | 10.1021/jm800689g | D(1A) dopamine receptor | 1 |
| 19072656 | 10.1021/jm800689g | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine