Compound Detail
CHEMBL4443977
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Cn1c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc/c1=N\OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4443977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOCMZOPRZSOYRO-XWJPGZQWSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
521.4
MW (Da)
-0.82
ALogP
11
HBA
5
HBD
202.3
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL1075214 | Ki | 8.44 | 8.44 | 3.7 | 1 |
| 5'-nucleotidase CHEMBL5957 | Ki | 8.44 | 8.17 | 3.7 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | Ki | = | 3.67 | nM | 8.44 | Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 express... | 30895781 |
| 5'-nucleotidase | Ki | = | 3.67 | nM | 8.44 | Inhibition of CD73 (unknown origin) | 38748913 |
| 5'-nucleotidase | Ki | = | 7.96 | nM | 8.1 | Inhibition of CD73 in human MDA-MB-231 cell membranes using [2,8-3H]AMP as subst... | 30895781 |
| 5'-nucleotidase | Ki | = | 10.6 | nM | 7.97 | Inhibition of recombinant human C-terminal His-tagged soluble form of CD73 expre... | 30895781 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30895781 | 10.1021/acs.jmedchem.9b00164 | 5'-nucleotidase | 5 |
| 30895781 | 10.1021/acs.jmedchem.9b00164 | P2Y purinoceptor 6 | 2 |
| 30895781 | 10.1021/acs.jmedchem.9b00164 | P2Y purinoceptor 14 | 2 |
| 30895781 | 10.1021/acs.jmedchem.9b00164 | Unchecked | 1 |
| 38748913 | 10.1021/acs.jmedchem.4c00553 | 5'-nucleotidase | 1 |
Data from ChEMBL 36 via Core Engine