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Compound Detail

CHEMBL540202

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CCOC(=O)c1cc(C)nc2sc(C(N)=O)c(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL540202
Phase Preclinical
Structure Type MOL
InChI Key GZCMARRHFBXBOA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
1.46
ALogP
6
HBA
2
HBD
108.3
PSA (Ų)
0.83
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 C12H13N3O3S
MW 279.32
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.64

Activity Summary

IC50 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 4.82 4.82 15100.0 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 = 15100.0 nM 4.82 Inhibition of IKK beta 16686533

Literature References

PubMed DOI Target Context # Activities
16686533 10.1021/jm0510979 Inhibitor of nuclear factor kappa-B kinase subunit beta 1

Data from ChEMBL 36 via Core Engine