Compound Detail
CHEMBL3134378
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OC[C@H]1O[C@@H](n2ccc3c(-c4cc5ccccc5[nH]4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3134378 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUPZILNQZIYJOJ-KLICCBINSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
366.4
MW (Da)
1.19
ALogP
7
HBA
4
HBD
116.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL4105883 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Adenosine kinase CHEMBL3589 | IC50 | 5.08 | 5.08 | 8350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine kinase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillati... | - |
| Adenosine kinase | IC50 | = | 8350.0 | nM | 5.08 | Inhibition of human ADK using [3H]-adenosine by scintillation counting method | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C3MD00232B | Adenosine kinase | 4 |
| - | 10.1039/C3MD00232B | MRC5 | 1 |
| - | 10.1039/C3MD00232B | BJ | 1 |
| - | 10.1039/C3MD00232B | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine