Compound Detail
CHEMBL4552895
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OC[C@@]12C[C@@H]1[C@@H](n1cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL4552895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZADYTVUIMSDEU-GKAAXYRWSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
3.12
ALogP
7
HBA
4
HBD
103.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.85
Ki 1 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 7.29 | 7.29 | 51.0 | 1 |
| Adenosine kinase CHEMBL3589 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B | Ki | = | 51.0 | nM | 7.29 | Inhibition of human 5HT2B by radio-ligand binding displacement assay | 27410258 |
| Adenosine kinase | IC50 | = | 140.0 | nM | 6.85 | Inhibition of human adenosine kinase assessed as effect on reduced nicotinamide-... | 27410258 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27410258 | 10.1021/acs.jmedchem.6b00689 | Adenosine kinase | 5 |
| 27410258 | 10.1021/acs.jmedchem.6b00689 | 5-hydroxytryptamine receptor 2B | 1 |
Data from ChEMBL 36 via Core Engine