Compound Detail
CHEMBL436598
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C[C@@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL436598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPWISWJHVQIXIL-AAAGJGKRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
3.48
ALogP
7
HBA
3
HBD
92.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL3589 | IC50 | 9.1 | 9.1 | 0.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine kinase | IC50 | = | 0.8 | nM | 9.1 | Inhibitory activity against human recombinant adenosine kinase | 14561094 |
| Adenosine kinase | IC50 | = | 0.8 | nM | 9.1 | Inhibitory concentration against human recombinant adenosine kinase using [14C]A... | 16190769 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14561094 | 10.1021/jm030230z | Adenosine kinase | 1 |
| 14561094 | 10.1021/jm030230z | Rattus norvegicus | 1 |
| 16190769 | 10.1021/jm0503650 | Adenosine kinase | 1 |
Data from ChEMBL 36 via Core Engine