Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3422678

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1noc(C)c1Cn1nc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3422678
Phase Preclinical
Structure Type MOL
InChI Key VXVMWRWEKHARRO-QFIPXVFZSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
4.04
ALogP
8
HBA
2
HBD
118.0
PSA (Ų)
0.45
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 C25H24N6O3
MW 456.51
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.63

Activity Summary

IC50 4 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3
CHEMBL2331053
 IC50 8.52 7.845 3.0 2
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2
CHEMBL3421525
 IC50 7.6 7.6 25.0 1
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1
CHEMBL3421524
 IC50 6.72 6.72 191.0 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 = 3.0 nM 8.52 Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate a... 25849762
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2 IC50 = 25.0 nM 7.6 Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate a... 25849762
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 IC50 = 67.0 nM 7.17 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 = 191.0 nM 6.72 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 2
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