Compound Detail
CHEMBL175041
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O=C(Nc1ccc(-c2nc3c(N4CC5CCN(Cc6ccccc6)C5C4)ncnc3o2)cc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL175041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKXFQNNXQPKCRG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
5.25
ALogP
7
HBA
1
HBD
87.4
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL3589 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine kinase | IC50 | = | 70.0 | nM | 7.16 | Inhibitory activity against human adenosine kinase expressed in Escherichia coli | 15050645 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15050645 | 10.1016/j.bmcl.2004.01.082 | Adenosine kinase | 1 |
Data from ChEMBL 36 via Core Engine