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Compound Detail

CHEMBL3422664

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CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3422664
Phase Preclinical
Structure Type MOL
InChI Key NRMHBCGGABGTIL-FQEVSTJZSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
4.02
ALogP
5
HBA
2
HBD
79.1
PSA (Ų)
0.71
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 C22H22N4O2
MW 374.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.28

Activity Summary

IC50 5 meas. best 6.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3
CHEMBL2331053
 IC50 6.95 5.7967 112.0 3
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2
CHEMBL3421525
 IC50 5.74 5.74 1820.0 1
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1
CHEMBL3421524
 IC50 4.66 4.66 22100.0 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 = 112.0 nM 6.95 Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate a... 25849762
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2 IC50 = 1820.0 nM 5.74 Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate a... 25849762
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 IC50 = 3050.0 nM 5.52 Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-b... 25849762
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 IC50 = 12000.0 nM 4.92 Inhibition of PFKFB3 in human A549 cells assessed as decrease in lactate secreti... 25849762
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 IC50 = 22100.0 nM 4.66 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
25849762 10.1021/acs.jmedchem.5b00352 A549 1

Data from ChEMBL 36 via Core Engine