Compound Detail
CHEMBL4743437
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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 | CHEMBL4743437 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHXTWICBRMULOC-KXELVBGISA-N |
2
Targets
5
Activities
1
Assay Types
12
PK Parameters
6
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 5 meas. best 10.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | IC50 | 10.35 | 10.315 | 0.0 | 2 |
| 5'-nucleotidase CHEMBL4680034 | IC50 | 9.8 | 9.8 | 0.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.067 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.267 | mL.min-1.kg-1 | Mus musculus |
| CL | 1.183 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.04 | mL.min-1.kg-1 | Macaca mulatta |
| Fu | 0.029 | - | Mus musculus |
| Fu | 0.0095 | - | Rattus norvegicus |
| Fu | 0.187 | - | Canis lupus familiaris |
| Fu | 0.002 | - | Macaca mulatta |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 1.7 | hr | Rattus norvegicus |
| T1/2 | 13.0 | hr | Canis lupus familiaris |
| T1/2 | 28.0 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | IC50 | = | 0.045 | nM | 10.35 | Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincuba... | 32614585 |
| 5'-nucleotidase | IC50 | = | 0.053 | nM | 10.28 | Inhibition of soluble human CD73 | 32614585 |
| 5'-nucleotidase | IC50 | = | 0.16 | nM | 9.8 | Inhibition of CD73 in mouse CD8-positive T cells using AMP as substrate preincub... | 32614585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32614585 | 10.1021/acs.jmedchem.0c00525 | ADMET | 16 |
| 32614585 | 10.1021/acs.jmedchem.0c00525 | 5'-nucleotidase | 5 |
| 32614585 | 10.1021/acs.jmedchem.0c00525 | Ectonucleoside triphosphate diphosphohydrolase 1 | 1 |
| 32614585 | 10.1021/acs.jmedchem.0c00525 | Ectonucleoside triphosphate diphosphohydrolase 2 | 1 |
| 32614585 | 10.1021/acs.jmedchem.0c00525 | Ectonucleoside triphosphate diphosphohydrolase 3 | 1 |
| 32614585 | 10.1021/acs.jmedchem.0c00525 | Ectonucleoside triphosphate diphosphohydrolase 8 | 1 |
Data from ChEMBL 36 via Core Engine