Compound Detail
CHEMBL364049
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O[C@@H]1[C@H](O)CO[C@H]1n1cc(-c2ccccc2)c2c(Nc3ccc4c(c3)OCCO4)ncnc21
Basic Information
| ChEMBL ID | CHEMBL364049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOZXAOAJOARXES-NYQDVAGCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
2.86
ALogP
9
HBA
3
HBD
110.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL3589 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine kinase | IC50 | = | 4.0 | nM | 8.4 | Inhibitory concentration against human recombinant adenosine kinase using [14C]A... | 16190769 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16190769 | 10.1021/jm0503650 | Rattus norvegicus | 2 |
| 16190769 | 10.1021/jm0503650 | Adenosine kinase | 1 |
Data from ChEMBL 36 via Core Engine