Compound Detail
CHEMBL4472826
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C=CCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL4472826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SAWBMJODLSSAGJ-QYVSTXNMSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
497.4
MW (Da)
-0.36
ALogP
12
HBA
6
HBD
223.4
PSA (Ų)
0.11
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | Ki | 7.21 | 7.195 | 61.9 | 2 |
| 5'-nucleotidase CHEMBL1075214 | Ki | 7.18 | 7.18 | 65.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | Ki | = | 61.9 | nM | 7.21 | Inhibition of purified recombinant soluble human CD73 expressed in Sf9 cells [3H... | 32045236 |
| 5'-nucleotidase | Ki | = | 65.7 | nM | 7.18 | Inhibition of purified recombinant soluble rat CD73 expressed in Sf9 cells [3H]A... | 32045236 |
| 5'-nucleotidase | Ki | = | 65.4 | nM | 7.18 | Inhibition of native CD73 in human MDA-MB-231 cell membrane preparations [3H]AMP... | 32045236 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32045236 | 10.1021/acs.jmedchem.9b01611 | 5'-nucleotidase | 3 |
Data from ChEMBL 36 via Core Engine