Compound Detail
CHEMBL364496
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OC[C@H]1O[C@@H](n2c(Nc3ccccc3)nc3c(N4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL364496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOFQWNWLLGZQNE-ZDXOVATRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
1.88
ALogP
10
HBA
4
HBD
128.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL3589 | IC50 | 7.72 | 7.72 | 19.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine kinase | IC50 | = | 19.0 | nM | 7.72 | Inhibitory activity against Human Recombinant Adenosine Kinase | 15857145 |
| Adenosine kinase | IC50 | = | 19.0 | nM | 7.72 | Inhibition of human adenosine kinase assessed as reduction in conversion of aden... | 27410258 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15857145 | 10.1021/jm048968j | Adenosine kinase | 1 |
| 27410258 | 10.1021/acs.jmedchem.6b00689 | Adenosine kinase | 1 |
Data from ChEMBL 36 via Core Engine