Compound Detail
CHEMBL44819
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Basic Information
| ChEMBL ID | CHEMBL44819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJCNPACNIAQKNY-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
223.3
MW (Da)
2.88
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.96
IC50 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 6.96 | 6.955 | 110.0 | 2 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.95 | 6.95 | 112.0 | 1 |
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 110.0 | nM | 6.96 | Binding affinity towards 5-hydroxytryptamine 2A receptor sites by using [3H]keta... | 12852967 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 112.0 | nM | 6.95 | Binding affinity was performed using [3H]ketanserin as the radioligand and stabl... | 11931619 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 112.0 | nM | 6.95 | Binding affinity against 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells ... | 11229772 |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 5000.0 | nM | 5.3 | Kinase Assay: Approximately 5-20 μg of purified GST-RET proteins were incubated ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11931619 | 10.1021/jm010354g | 5-hydroxytryptamine receptor 2A | 1 |
| 11229772 | 10.1016/s0960-894x(01)00010-5 | 5-hydroxytryptamine receptor 2A | 1 |
| 12852967 | 10.1016/s0960-894x(03)00504-3 | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine