Compound Detail
CHEMBL226505
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CN(C)c1ccc(C#Cc2ncnc(N3CCN(S(=O)(=O)N(C)C)CC3)c2-c2ccc(Cl)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL226505 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBRMTBFFLCTZRW-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
525.1
MW (Da)
3.19
ALogP
6
HBA
0
HBD
72.9
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL3589 | IC50 | 7.89 | 7.185 | 13.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine kinase | IC50 | = | 13.0 | nM | 7.89 | Inhibition of cytosolic adenosine kinase | 17197188 |
| Adenosine kinase | IC50 | = | 330.0 | nM | 6.48 | Inhibition of adenosine kinase in intact cells assessed as adenosine phosphoryla... | 17197188 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17197188 | 10.1016/j.bmc.2006.12.029 | Adenosine kinase | 2 |
Data from ChEMBL 36 via Core Engine