Compound Detail
CHEMBL5083600
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CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc/c1=N/OCc1ccc(Br)cc1
Basic Information
| ChEMBL ID | CHEMBL5083600 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOHBNQLQUWXUJT-HXKJARSHSA-N |
| Parent Compound | CHEMBL5095738 |
| Active Moiety | CHEMBL5095738 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
600.2
MW (Da)
-0.06
ALogP
11
HBA
5
HBD
202.3
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | Ki | 9.36 | 9.36 | 0.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | Ki | = | 0.441 | nM | 9.36 | Inhibition of human soluble CD73 assessed as inhibition constant | 35080883 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35080883 | 10.1021/acs.jmedchem.1c01852 | 5'-nucleotidase | 1 |
Data from ChEMBL 36 via Core Engine