Compound Detail
CHEMBL3718122
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Basic Information
| ChEMBL ID | CHEMBL3718122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWVCUPNQTHQZGA-BQYQJAHWSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
274.3
MW (Da)
3.83
ALogP
3
HBA
0
HBD
42.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 CHEMBL2331053 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| NCI-H82 CHEMBL2366077 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| NCI-H1437 CHEMBL1075513 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of human PFKFB3 expressed in Escherichia coli BL21 (DE3) assessed as ... | - |
| Jurkat | IC50 | = | 900.0 | nM | 6.05 | Inhibition of cell proliferation of human Jurkat cells incubated for 72 hrs by A... | - |
| NCI-H82 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of cell proliferation of human NCI-H82 cells incubated for 72 hrs by ... | - |
| NCI-H1437 | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of cell proliferation of human NCI-H1437 cells incubated for 72 hrs b... | - |
Data from ChEMBL 36 via Core Engine