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Compound Detail

CHEMBL3422672

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N#Cc1cn(CC2CCOCC2)c2ccc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3422672
Phase Preclinical
Structure Type MOL
InChI Key OIUUHNYUJDUUHX-DEOSSOPVSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
4.42
ALogP
6
HBA
2
HBD
88.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N4O3
MW 444.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.14

Activity Summary

IC50 4 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3
CHEMBL2331053
 IC50 7.32 6.76 48.0 2
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2
CHEMBL3421525
 IC50 6.37 6.37 429.0 1
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1
CHEMBL3421524
 IC50 5.46 5.46 3470.0 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 = 48.0 nM 7.32 Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate a... 25849762
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2 IC50 = 429.0 nM 6.37 Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate a... 25849762
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 IC50 = 633.0 nM 6.2 Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-b... 25849762
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 IC50 = 3470.0 nM 5.46 Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate a... 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

Data from ChEMBL 36 via Core Engine