Compound Detail
CHEMBL4785716
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O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4785716 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAGWGCSOWAKFTM-VMUDFCTBSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
520.3
MW (Da)
1.52
ALogP
10
HBA
5
HBD
172.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 343.38 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 110.0 | nM | Rattus norvegicus |
| T1/2 | 1.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | IC50 | = | 29.0 | nM | 7.54 | Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincuba... | 32865411 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32865411 | 10.1021/acs.jmedchem.0c01086 | ADMET | 3 |
| 32865411 | 10.1021/acs.jmedchem.0c01086 | 5'-nucleotidase | 1 |
Data from ChEMBL 36 via Core Engine