Compound Detail
CHEMBL177401
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Basic Information
| ChEMBL ID | CHEMBL177401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJDSCCWXSSWOKI-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
401.4
MW (Da)
3.88
ALogP
3
HBA
0
HBD
37.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 7.31 | 7.31 | 49.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.1 | 6.1 | 791.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.82 | 5.82 | 1525.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 0.3 | nM | 9.52 | Binding affinity against human 5-hydroxytryptamine 2A receptor | 15993598 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 49.0 | nM | 7.31 | Binding affinity against human 5-hydroxytryptamine 2c receptor | 15993598 |
| D(2) dopamine receptor | Ki | = | 791.0 | nM | 6.1 | Binding affinity against human Dopamine receptor D2 | 15993598 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 1525.0 | nM | 5.82 | Binding affinity against human IKr channel | 15993598 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15993598 | 10.1016/j.bmcl.2005.05.104 | 5-hydroxytryptamine receptor 2A | 1 |
| 15993598 | 10.1016/j.bmcl.2005.05.104 | 5-hydroxytryptamine receptor 2C | 1 |
| 15993598 | 10.1016/j.bmcl.2005.05.104 | D(2) dopamine receptor | 1 |
| 15993598 | 10.1016/j.bmcl.2005.05.104 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine