Compound Detail
CHEMBL4745002
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C[C@@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4745002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHXTWICBRMULOC-GLXAKMLGSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
563.8
MW (Da)
1.61
ALogP
11
HBA
6
HBD
209.4
PSA (Ų)
0.16
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | IC50 | 10.24 | 10.24 | 0.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.833 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | IC50 | = | 0.058 | nM | 10.24 | Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincuba... | 32614585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32614585 | 10.1021/acs.jmedchem.0c00525 | 5'-nucleotidase | 1 |
| 32614585 | 10.1021/acs.jmedchem.0c00525 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine