Compound Detail
CHEMBL3422658
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Basic Information
| ChEMBL ID | CHEMBL3422658 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVTAACJVJXEMFR-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
3.83
ALogP
6
HBA
3
HBD
119.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 CHEMBL2331053 | IC50 | 6.98 | 5.94 | 104.0 | 2 |
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2 CHEMBL3421525 | IC50 | 5.83 | 5.83 | 1480.0 | 1 |
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 CHEMBL3421524 | IC50 | 5.58 | 5.58 | 2660.0 | 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 | = | 104.0 | nM | 6.98 | Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate a... | 25849762 |
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2 | IC50 | = | 1480.0 | nM | 5.83 | Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate a... | 25849762 |
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 | IC50 | = | 2660.0 | nM | 5.58 | Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate a... | 25849762 |
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 | IC50 | = | 12600.0 | nM | 4.9 | Inhibition of PFKFB3 in human A549 cells assessed as decrease in lactate secreti... | 25849762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25849762 | 10.1021/acs.jmedchem.5b00352 | 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 | 3 |
| 25849762 | 10.1021/acs.jmedchem.5b00352 | 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 | 1 |
| 25849762 | 10.1021/acs.jmedchem.5b00352 | 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2 | 1 |
| 25849762 | 10.1021/acs.jmedchem.5b00352 | No relevant target | 1 |
| 25849762 | 10.1021/acs.jmedchem.5b00352 | A549 | 1 |
Data from ChEMBL 36 via Core Engine