Compound Detail
CHEMBL4585872
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Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4585872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJRUSAPKCPIVBY-KQYNXXCUSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
551.1
MW (Da)
-1.03
ALogP
11
HBA
6
HBD
223.4
PSA (Ų)
0.14
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | Ki | 8.48 | 8.465 | 3.3 | 2 |
| 5'-nucleotidase CHEMBL1075214 | Ki | 7.82 | 7.82 | 15.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | Ki | = | 3.33 | nM | 8.48 | Inhibition of native CD73 in human MDA-MB-231 cell membrane preparations [3H]AMP... | 32045236 |
| 5'-nucleotidase | Ki | = | 3.59 | nM | 8.45 | Inhibition of purified recombinant soluble human CD73 expressed in Sf9 cells [3H... | 32045236 |
| 5'-nucleotidase | Ki | = | 15.1 | nM | 7.82 | Inhibition of purified recombinant soluble rat CD73 expressed in Sf9 cells [3H]A... | 32045236 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32045236 | 10.1021/acs.jmedchem.9b01611 | 5'-nucleotidase | 3 |
| 32045236 | 10.1021/acs.jmedchem.9b01611 | ADMET | 3 |
| 32045236 | 10.1021/acs.jmedchem.9b01611 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 1 |
| 32045236 | 10.1021/acs.jmedchem.9b01611 | Autotaxin | 1 |
| 32045236 | 10.1021/acs.jmedchem.9b01611 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 | 1 |
Data from ChEMBL 36 via Core Engine