Compound Detail
CHEMBL4530172
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O=c1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]2F)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4530172 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMLUJZYJYOSNRI-VCGXYPBASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
404.2
MW (Da)
-1.53
ALogP
8
HBA
5
HBD
188.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL1075214 | Ki | 5.76 | 5.76 | 1750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | Ki | = | 1750.0 | nM | 5.76 | Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 express... | 30895781 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30895781 | 10.1021/acs.jmedchem.9b00164 | 5'-nucleotidase | 2 |
Data from ChEMBL 36 via Core Engine