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Compound Detail

CHEMBL3105834

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CC(=O)c1nnn(-c2cnn(CCCc3ccccc3)c(=O)c2Br)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3105834
Phase Preclinical
Structure Type MOL
InChI Key FXWLDVCXRGIOFD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.3
MW (Da)
2.73
ALogP
7
HBA
0
HBD
82.7
PSA (Ų)
0.58
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 C18H18BrN5O2
MW 416.28
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.63

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3
CHEMBL2331053
 IC50 4.96 4.96 11000.0 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 = 11000.0 nM 4.96 Inhibition of human recombinant GST-tagged PFKFB3 expressed in Escherichia coli ... 24398380

Literature References

PubMed DOI Target Context # Activities
24398380 10.1016/j.bmc.2013.12.041 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 2
24398380 10.1016/j.bmc.2013.12.041 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine