Compound Detail
CHEMBL4744406
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O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(C(O)c4ccccc4)nc32)[C@@H](F)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4744406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHTWCKBIYUDERF-MAIBGOPTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
601.5
MW (Da)
2.20
ALogP
11
HBA
6
HBD
209.4
PSA (Ų)
0.18
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | IC50 | = | 3.3 | nM | 8.48 | Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincuba... | 32614585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32614585 | 10.1021/acs.jmedchem.0c00525 | 5'-nucleotidase | 1 |
Data from ChEMBL 36 via Core Engine