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Compound Detail

CHEMBL3596952

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O=c1oc2ccc(-c3ccc(F)cc3F)cc2c(=O)n1-c1cc(F)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3596952
Phase Preclinical
Structure Type MOL
InChI Key NGYJGOKTIPSUCV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

387.3
MW (Da)
4.17
ALogP
4
HBA
0
HBD
52.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H9F4NO3
MW 387.29
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.90

Activity Summary

IC50 1 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tumor necrosis factor ligand superfamily member 11
CHEMBL3596084
 IC50 5.37 5.37 4310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tumor necrosis factor ligand superfamily member 11 IC50 = 4310.0 nM 5.37 Inhibition of recombinant mouse RANKL-induced TRAP activity in mouse RAW264.7 ce... 26081760

Literature References

PubMed DOI Target Context # Activities
26081760 10.1016/j.bmc.2015.06.007 Tumor necrosis factor ligand superfamily member 11 11
26081760 10.1016/j.bmc.2015.06.007 RAW264.7 1

Data from ChEMBL 36 via Core Engine