Compound Detail
CHEMBL4452072
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CN(Cc1ccccc1)c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4452072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRCRRUYZIFHEBT-SCFUHWHPSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
563.8
MW (Da)
1.07
ALogP
11
HBA
5
HBD
200.6
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.5
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | Ki | 9.5 | 9.4733 | 0.3 | 3 |
| 5'-nucleotidase CHEMBL1075214 | Ki | 9.13 | 9.13 | 0.7 | 2 |
| 5'-nucleotidase CHEMBL5957 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | Ki | = | 0.318 | nM | 9.5 | Inhibition of human CD73 | 32045236 |
| 5'-nucleotidase | Ki | = | 0.318 | nM | 9.5 | Binding affinity to human recombinant CD73 assessed as inhibition constant | 36599229 |
| 5'-nucleotidase | Ki | = | 0.381 | nM | 9.42 | Inhibition of recombinant human C-terminal His-tagged CD73 (27 to 549 residues) ... | 33214837 |
| 5'-nucleotidase | Ki | = | 0.746 | nM | 9.13 | Inhibition of rat CD73 | 32045236 |
| 5'-nucleotidase | Ki | = | 0.746 | nM | 9.13 | Inhibition of recombinant rat CD73 expressed in Sf9 cells using [2,8-3H]-AMP as ... | 33214837 |
| 5'-nucleotidase | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincuba... | 32865411 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32045236 | 10.1021/acs.jmedchem.9b01611 | 5'-nucleotidase | 2 |
| 33214837 | 10.1021/acsmedchemlett.0c00391 | 5'-nucleotidase | 2 |
| 32865411 | 10.1021/acs.jmedchem.0c01086 | 5'-nucleotidase | 1 |
| 36599229 | 10.1016/j.ejmech.2022.115052 | 5'-nucleotidase | 1 |
Data from ChEMBL 36 via Core Engine