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Compound Detail

CHEMBL230808

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NC(=O)c1cc(-c2ccccc2)cc(-c2cccc(S(N)(=O)=O)c2)c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL230808
Phase Preclinical
Structure Type MOL
InChI Key QQEMQQIAVWZRQK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
2.35
ALogP
4
HBA
3
HBD
129.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N3O3S
MW 367.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.82

Activity Summary

IC50 1 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 5.1 5.1 7943.3 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 = 7943.28 nM 5.1 Inhibition of human recombinant GST-IKKbeta by TR-FRET assay 17502144

Literature References

PubMed DOI Target Context # Activities
17502144 10.1016/j.bmcl.2007.04.088 Inhibitor of nuclear factor kappa-B kinase subunit alpha 1
17502144 10.1016/j.bmcl.2007.04.088 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
17502144 10.1016/j.bmcl.2007.04.088 Inhibitor of nuclear factor kappa-B kinase subunit epsilon 1

Data from ChEMBL 36 via Core Engine