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Compound Detail

CHEMBL1761719

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O=C1Nc2ccc(OC(F)(F)F)cc2/C1=N/N=C1\SCC(=O)N1c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1761719
Phase Preclinical
Structure Type MOL
InChI Key FNUOOFGDSUBIOF-ULJHMMPZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

436.4
MW (Da)
3.08
ALogP
7
HBA
2
HBD
103.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H11F3N4O4S
MW 436.37
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.87

Activity Summary

IC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TAK1/TAB1
CHEMBL3038499
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TAK1/TAB1 IC50 = 3000.0 nM 5.52 Competitive inhibition of recombinant TAK1-TAB1 assessed as [33P]gamma-ATP incor... 21316225

Literature References

PubMed DOI Target Context # Activities
21316225 10.1016/j.bmcl.2011.01.077 TAK1/TAB1 1

Data from ChEMBL 36 via Core Engine