Compound Detail
CHEMBL356896
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COCCN(C)c1ccc(-c2nc3ncnc(N)c3c(-c3cc(Br)cs3)c2-c2ccc(OC)c(OC)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL356896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTVCVERZXGWXHR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
606.5
MW (Da)
6.53
ALogP
9
HBA
1
HBD
95.6
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL2384 | IC50 | 9.01 | 9.01 | 1.0 | 1 |
| Adenosine kinase CHEMBL3589 | IC50 | 6.43 | 6.43 | 367.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine kinase | IC50 | = | 0.98 | nM | 9.01 | Inhibition adenosine kinase activity in rat brain in vitro | 14613327 |
| Adenosine kinase | IC50 | = | 367.0 | nM | 6.43 | Inhibition of adenosine kinase activity in IMR-32 human neuroblastoma cells | 14613327 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14613327 | 10.1021/jm030327l | Adenosine kinase | 2 |
Data from ChEMBL 36 via Core Engine