Compound Detail
CHEMBL4443094
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O=c1[nH]/c(=N/OCc2ccc3ccccc3c2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4443094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCUHCXJLQXRNMU-VBSBHUPXSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
557.4
MW (Da)
0.32
ALogP
10
HBA
6
HBD
213.1
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | Ki | 8.2 | 8.18 | 6.3 | 2 |
| 5'-nucleotidase CHEMBL1075214 | Ki | 7.73 | 7.73 | 18.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | Ki | = | 6.29 | nM | 8.2 | Inhibition of CD73 in human MDA-MB-231 cell membranes using [2,8-3H]AMP as subst... | 30895781 |
| 5'-nucleotidase | Ki | = | 6.88 | nM | 8.16 | Inhibition of recombinant human C-terminal His-tagged soluble form of CD73 expre... | 30895781 |
| 5'-nucleotidase | Ki | = | 18.8 | nM | 7.73 | 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 |
| 30895781 | 10.1021/acs.jmedchem.9b00164 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine