Compound Detail
CHEMBL4755577
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O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4755577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMBYYIJBPDWQFF-SCFUHWHPSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
515.4
MW (Da)
0.39
ALogP
11
HBA
6
HBD
209.4
PSA (Ų)
0.21
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.66
IC50 1 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | Ki | 8.66 | 8.66 | 2.2 | 2 |
| 5'-nucleotidase CHEMBL5957 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | Ki | = | 2.21 | nM | 8.66 | Inhibition of human recombinant soluble CD73 assessed as inhibition constant by ... | 35080883 |
| 5'-nucleotidase | Ki | = | 2.21 | nM | 8.66 | Binding affinity to human recombinant CD73 assessed as inhibition constant | 36599229 |
| 5'-nucleotidase | IC50 | = | 4.3 | nM | 8.37 | Inhibition of human CD73 | 32614585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32614585 | 10.1021/acs.jmedchem.0c00525 | 5'-nucleotidase | 1 |
| 35080883 | 10.1021/acs.jmedchem.1c01852 | 5'-nucleotidase | 1 |
| 36599229 | 10.1016/j.ejmech.2022.115052 | 5'-nucleotidase | 1 |
Data from ChEMBL 36 via Core Engine