Compound Detail
CHEMBL5403031
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CN(C(=O)c1ccccc1)c1ccc(CC(OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@@H](F)[C@@H]2O)(C(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL5403031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BILKMPYRFSDHIS-DSPLJNTKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
629.0
MW (Da)
2.10
ALogP
11
HBA
4
HBD
203.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | IC50 | = | 9.0 | nM | 8.05 | Inhibition of recombinant human CD73 | 36529947 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36529947 | 10.1021/acs.jmedchem.2c01287 | 5'-nucleotidase | 1 |
Data from ChEMBL 36 via Core Engine