Compound Detail
CHEMBL4470616
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O=c1[nH]/c(=N/OCc2ccccc2)c(F)cn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4470616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFOWVPJTWFHPEY-IXYNUQLISA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
525.3
MW (Da)
-0.70
ALogP
10
HBA
6
HBD
213.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | Ki | 7.8 | 7.79 | 15.9 | 2 |
| 5'-nucleotidase CHEMBL1075214 | Ki | 7.07 | 7.07 | 85.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | Ki | = | 15.9 | nM | 7.8 | Inhibition of recombinant human C-terminal His-tagged soluble form of CD73 expre... | 30895781 |
| 5'-nucleotidase | Ki | = | 16.6 | nM | 7.78 | Inhibition of CD73 in human MDA-MB-231 cell membranes using [2,8-3H]AMP as subst... | 30895781 |
| 5'-nucleotidase | Ki | = | 85.1 | nM | 7.07 | Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 express... | 30895781 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30895781 | 10.1021/acs.jmedchem.9b00164 | 5'-nucleotidase | 4 |
Data from ChEMBL 36 via Core Engine