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Compound Detail

CHEMBL602534

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NC(=O)NC1=C(C(N)=O)C=C(c2ccc(F)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL602534
Phase Preclinical
Structure Type MOL
InChI Key MVARETLRCOTEDU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

261.3
MW (Da)
1.02
ALogP
2
HBA
3
HBD
98.2
PSA (Ų)
0.76
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 C13H12FN3O2
MW 261.26
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 18.0 nM 7.75 Inhibition of IKK-beta by tome resolved fluorescence assay 20044255

Literature References

PubMed DOI Target Context # Activities
20044255 10.1016/j.bmcl.2009.12.033 Inhibitor of nuclear factor kappa-B kinase subunit beta 1

Data from ChEMBL 36 via Core Engine