Compound Detail
CHEMBL4786598
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O=P(O)(O)C(CO)(CO)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4786598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWQNNQIKQYXPIC-BRXULGCHSA-N |
2
Targets
3
Activities
2
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
523.9
MW (Da)
-0.67
ALogP
12
HBA
7
HBD
212.5
PSA (Ų)
0.16
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.43
IC50 1 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | IC50 | 9.24 | 9.24 | 0.6 | 1 |
| 5'-nucleotidase CHEMBL5957 | EC50 | 8.43 | 8.43 | 3.7 | 1 |
| 5'-nucleotidase CHEMBL4680034 | EC50 | 7.34 | 7.34 | 46.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 50081.97 | ng.hr.mL-1 | Mus musculus |
| Cmax | 67400.0 | nM | Mus musculus |
| T1/2 | 3.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | IC50 | = | 0.57 | nM | 9.24 | Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincuba... | 32865411 |
| 5'-nucleotidase | EC50 | = | 3.7 | nM | 8.43 | Inhibition of CD73 in human NCI-H1568 cells assessed as reduction in AMP-induced... | 32865411 |
| 5'-nucleotidase | EC50 | = | 46.0 | nM | 7.34 | 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