Compound Detail
CHEMBL1164951
PHOSPHOMETHYLPHOSPHONIC ACID GUANOSYL ESTER Enter ChEMBL ID:
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Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL1164951 |
| Name | PHOSPHOMETHYLPHOSPHONIC ACID GUANOSYL ESTER |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCJWYBKRHNXUME-KQYNXXCUSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
441.2
MW (Da)
-2.34
ALogP
11
HBA
7
HBD
243.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | Ki | 6.59 | 6.49 | 255.0 | 2 |
| 5'-nucleotidase CHEMBL1075214 | Ki | 5.96 | 5.96 | 1110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | Ki | = | 255.0 | nM | 6.59 | Inhibition of native CD73 in human MDA-MB-231 cell membrane preparations [3H]AMP... | 32045236 |
| 5'-nucleotidase | Ki | = | 410.0 | nM | 6.39 | Inhibition of purified recombinant soluble human CD73 expressed in Sf9 cells [3H... | 32045236 |
| 5'-nucleotidase | Ki | = | 1110.0 | nM | 5.96 | 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 |
| 11354373 | 10.1016/s0960-894x(01)00172-x | Unchecked | 1 |
| 20483622 | 10.1016/j.bmc.2010.04.064 | GTP pyrophosphokinase | 1 |
| 20483622 | 10.1016/j.bmc.2010.04.064 | Bifunctional (p)ppGpp synthase/hydrolase RelA | 1 |
Data from ChEMBL 36 via Core Engine