Compound Detail
CHEMBL4551648
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O=c1[nH]/c(=N/OCc2ccc(C(F)(F)F)cc2)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O1
Basic Information
| ChEMBL ID | CHEMBL4551648 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHOLNPIFCSITAA-SQWLQELKSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
559.3
MW (Da)
1.21
ALogP
9
HBA
5
HBD
192.9
PSA (Ų)
0.22
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | Ki | 8.0 | 7.925 | 10.1 | 2 |
| 5'-nucleotidase CHEMBL1075214 | Ki | 7.52 | 7.52 | 30.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | Ki | = | 10.1 | nM | 8.0 | Inhibition of CD73 in human MDA-MB-231 cell membranes using [2,8-3H]AMP as subst... | 30895781 |
| 5'-nucleotidase | Ki | = | 14.0 | nM | 7.85 | Inhibition of recombinant human C-terminal His-tagged soluble form of CD73 expre... | 30895781 |
| 5'-nucleotidase | Ki | = | 30.3 | nM | 7.52 | 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