Compound Detail
CHEMBL44310
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Basic Information
| ChEMBL ID | CHEMBL44310 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQXCPXHVSRWLFR-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
380.5
MW (Da)
6.26
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.23 | 7.23 | 59.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.3 | 6.3 | 500.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 6.28 | 6.28 | 530.0 | 2 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 59.0 | nM | 7.23 | Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A recep... | 11334570 |
| D(2) dopamine receptor | Ki | = | 500.0 | nM | 6.3 | Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamin... | 11334570 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 530.0 | nM | 6.28 | Displacement of [3H]dofetilide from HEK cells expressing hERG voltage dependent ... | 11334570 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 530.0 | nM | 6.28 | Inhibition of human ERG channel | 19534531 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 2400.0 | nM | 5.62 | Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C rece... | 11334570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11334570 | 10.1021/jm0004998 | 5-hydroxytryptamine receptor 2A | 1 |
| 11334570 | 10.1021/jm0004998 | D(2) dopamine receptor | 1 |
| 11334570 | 10.1021/jm0004998 | 5-hydroxytryptamine receptor 2C | 1 |
| 11334570 | 10.1021/jm0004998 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19534531 | 10.1021/jm900002x | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine