Compound Detail
CHEMBL382451
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C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(=O)NCCN(C)C)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL382451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRTHUSSBUWNSIG-DVHMWJAFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
0.83
ALogP
9
HBA
4
HBD
124.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL3589 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine kinase | IC50 | = | 300.0 | nM | 6.52 | Inhibitory activity against recombinant human adenosine kinase | 16302820 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16302820 | 10.1021/jm050394a | Adenosine kinase | 1 |
| 16302820 | 10.1021/jm050394a | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine