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Compound Detail

CHEMBL1761749

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O=C1Nc2ccccc2/C1=C/C(=O)c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1761749
Phase Preclinical
Structure Type MOL
InChI Key JXVRJGNYHMYCDJ-FLIBITNWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

281.3
MW (Da)
2.32
ALogP
4
HBA
3
HBD
86.6
PSA (Ų)
0.45
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 C16H11NO4
MW 281.27
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.17

Activity Summary

IC50 1 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TAK1/TAB1
CHEMBL3038499
 IC50 6.25 6.25 560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TAK1/TAB1 IC50 = 560.0 nM 6.25 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