Compound Detail
CHEMBL4749770
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O=P(O)(O)C(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)c1nn[nH]n1
Basic Information
| ChEMBL ID | CHEMBL4749770 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXDOSQWZMWBRDY-CLBLVCIUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
531.9
MW (Da)
-0.14
ALogP
13
HBA
6
HBD
226.5
PSA (Ų)
0.16
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | IC50 | = | 28.0 | nM | 7.55 | 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 | 5'-nucleotidase | 1 |
Data from ChEMBL 36 via Core Engine