Compound Detail
CHEMBL81966
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Basic Information
| ChEMBL ID | CHEMBL81966 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJAUASVSBLUQKK-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
274.7
MW (Da)
2.49
ALogP
4
HBA
3
HBD
87.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.99
Ki 2 meas. best 7.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Purine nucleoside phosphorylase CHEMBL2935 | Ki | 7.84 | 7.515 | 14.4 | 2 |
| Purine nucleoside phosphorylase CHEMBL2935 | IC50 | 6.99 | 6.5033 | 102.6 | 3 |
| Purine nucleoside phosphorylase CHEMBL4338 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Purine nucleoside phosphorylase | Ki | = | 14.4 | nM | 7.84 | Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... | 10395483 |
| Purine nucleoside phosphorylase | Ki | = | 65.0 | nM | 7.19 | Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... | 10395483 |
| Purine nucleoside phosphorylase | IC50 | = | 102.6 | nM | 6.99 | Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... | 10395483 |
| Purine nucleoside phosphorylase | IC50 | = | 120.0 | nM | 6.92 | Inhibition of purine nucleoside phosphorylase against the enzyme from calf splee... | 8421291 |
| Purine nucleoside phosphorylase | IC50 | = | 120.0 | nM | 6.92 | Inhibition of human erythrocyte PNP | 38701712 |
| CCRF-CEM | IC50 | = | 400.0 | nM | 6.4 | Cytotoxicity against human CCRF-CEM cells assessed as inhibition of cell growth ... | 38701712 |
| Purine nucleoside phosphorylase | IC50 | = | 2520.0 | nM | 5.6 | Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme f... | 8421291 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10395483 | 10.1021/jm990037y | Purine nucleoside phosphorylase | 5 |
| 8421291 | 10.1021/jm00053a008 | Purine nucleoside phosphorylase | 3 |
| 38701712 | 10.1016/j.ejmech.2024.116437 | Purine nucleoside phosphorylase | 1 |
| 38701712 | 10.1016/j.ejmech.2024.116437 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine