Compound Detail
CHEMBL99025
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COc1ccc(Nc2ncnc3c2c(-c2ccco2)cn3[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL99025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRNDMMCZFISQGE-XHLLGHLISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
422.4
MW (Da)
3.08
ALogP
9
HBA
3
HBD
114.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL3589 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine kinase | IC50 | = | 9.0 | nM | 8.05 | Inhibition of recombinant human adenosine kinase | 10956197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10956197 | 10.1021/jm0000259 | Rattus norvegicus | 2 |
| 10956197 | 10.1021/jm0000259 | Adenosine kinase | 1 |
Data from ChEMBL 36 via Core Engine