Compound Detail
CHEMBL1278114
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Basic Information
| ChEMBL ID | CHEMBL1278114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWCYKTKORNLIRC-BPARTEKVSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
335.4
MW (Da)
3.69
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.0
IC50 1 meas. best 4.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL231 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.8 | 6.8 | 158.5 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.2 | 4.2 | 63095.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | Ki | = | 10.0 | nM | 8.0 | Antagonist activity against human histamine H1 receptor expressed in CHO cells b... | 20942472 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 100.0 | nM | 7.0 | Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by ... | 20942472 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 158.49 | nM | 6.8 | Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as i... | 20942472 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 63095.73 | nM | 4.2 | Displacement of [3H]dofetilide from human ERG by scintillation proximity assay | 20942472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20942472 | 10.1021/jm100856p | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 20942472 | 10.1021/jm100856p | 5-hydroxytryptamine receptor 2C | 1 |
| 20942472 | 10.1021/jm100856p | 5-hydroxytryptamine receptor 2B | 1 |
| 20942472 | 10.1021/jm100856p | 5-hydroxytryptamine receptor 2A | 1 |
| 20942472 | 10.1021/jm100856p | Histamine H1 receptor | 1 |
Data from ChEMBL 36 via Core Engine