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Compound Detail

CHEMBL3421731

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Cn1cc(-c2cn(C)c3ccc(Oc4ccc(NC(=O)[C@@H]5CCCN5)cc4)cc23)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3421731
Phase Preclinical
Structure Type MOL
InChI Key JTIOFEOXCFFWJI-QFIPXVFZSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
4.06
ALogP
6
HBA
2
HBD
73.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N5O2
MW 415.50
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.18

Activity Summary

IC50 5 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3
CHEMBL2331053
 IC50 7.68 6.2333 21.0 3
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2
CHEMBL3421525
 IC50 6.09 6.09 818.0 1
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1
CHEMBL3421524
 IC50 5.63 5.63 2350.0 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 = 21.0 nM 7.68 Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate a... 25849762
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2 IC50 = 818.0 nM 6.09 Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate a... 25849762
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 IC50 = 979.0 nM 6.01 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 = 2350.0 nM 5.63 Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate a... 25849762
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 IC50 = 9710.0 nM 5.01 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 5
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