Compound Detail
CHEMBL4291589
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Basic Information
| ChEMBL ID | CHEMBL4291589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQFLVBLKQSPDOE-CMDGGOBGSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
260.7
MW (Da)
3.51
ALogP
3
HBA
0
HBD
34.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 CHEMBL5580 | IC50 | 5.65 | 5.65 | 2250.0 | 1 |
| Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL5979 | IC50 | 4.88 | 4.88 | 13300.0 | 1 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | IC50 | 4.65 | 4.65 | 22300.0 | 1 |
| Ectonucleoside triphosphate diphosphohydrolase 1 CHEMBL2767 | IC50 | 4.41 | 4.41 | 38510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 | IC50 | = | 2250.0 | nM | 5.65 | Inhibition of human NPP3 expressed in COS7 cells using p-nitrophenyl-5'-thymidin... | 30015078 |
| Alkaline phosphatase, tissue-nonspecific isozyme | IC50 | = | 13300.0 | nM | 4.88 | Inhibition of human TNAP expressed in COS7 cells using CDP-star as substrate pre... | 30015078 |
| E3 ubiquitin-protein ligase XIAP | IC50 | = | 22300.0 | nM | 4.65 | Inhibition of human IAP expressed in COS7 cells using CDP-star as substrate prei... | 30015078 |
| Ectonucleoside triphosphate diphosphohydrolase 1 | IC50 | = | 38510.0 | nM | 4.41 | Inhibition of rat NTPDase1 expressed in CHO cells using ATP as substrate preincu... | 30015078 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30015078 | 10.1016/j.ejmech.2018.07.002 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 | 1 |
| 30015078 | 10.1016/j.ejmech.2018.07.002 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 1 |
| 30015078 | 10.1016/j.ejmech.2018.07.002 | E3 ubiquitin-protein ligase XIAP | 1 |
| 30015078 | 10.1016/j.ejmech.2018.07.002 | Alkaline phosphatase, tissue-nonspecific isozyme | 1 |
| 30015078 | 10.1016/j.ejmech.2018.07.002 | Ectonucleoside triphosphate diphosphohydrolase 1 | 1 |
| 30015078 | 10.1016/j.ejmech.2018.07.002 | Ectonucleoside triphosphate diphosphohydrolase 2 | 1 |
| 30015078 | 10.1016/j.ejmech.2018.07.002 | Nucleoside triphosphate diphosphohydrolase 3 | 1 |
| 30015078 | 10.1016/j.ejmech.2018.07.002 | Ectonucleoside triphosphate diphosphohydrolase 8 | 1 |
| 30015078 | 10.1016/j.ejmech.2018.07.002 | MCF7 | 1 |
| 30015078 | 10.1016/j.ejmech.2018.07.002 | K562 | 1 |
| 30015078 | 10.1016/j.ejmech.2018.07.002 | HeLa | 1 |
| 30015078 | 10.1016/j.ejmech.2018.07.002 | BHK-21 | 1 |
Data from ChEMBL 36 via Core Engine