Compound Detail
CHEMBL4752114
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C[C@@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL4752114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWPITEDBCBAYRP-DLOISVIMSA-N |
2
Targets
3
Activities
2
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
507.9
MW (Da)
0.36
ALogP
11
HBA
6
HBD
192.3
PSA (Ų)
0.21
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.16
IC50 1 meas. best 9.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | IC50 | 9.29 | 9.29 | 0.5 | 1 |
| 5'-nucleotidase CHEMBL5957 | EC50 | 8.16 | 8.16 | 6.9 | 1 |
| 5'-nucleotidase CHEMBL4680034 | EC50 | 7.39 | 7.39 | 41.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 27526.55 | ng.hr.mL-1 | Mus musculus |
| Cmax | 54900.0 | nM | Mus musculus |
| T1/2 | 2.88 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | IC50 | = | 0.51 | nM | 9.29 | Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincuba... | 32865411 |
| 5'-nucleotidase | EC50 | = | 6.9 | nM | 8.16 | Inhibition of CD73 in human NCI-H1568 cells assessed as reduction in AMP-induced... | 32865411 |
| 5'-nucleotidase | EC50 | = | 41.0 | nM | 7.39 | Inhibition of CD73 in mouse EMT6 cells assessed as reduction in AMP-induced ADO ... | 32865411 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32865411 | 10.1021/acs.jmedchem.0c01086 | 5'-nucleotidase | 3 |
| 32865411 | 10.1021/acs.jmedchem.0c01086 | ADMET | 3 |
Data from ChEMBL 36 via Core Engine