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Compound Detail

CHEMBL207113

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Cc1cc(COc2ccc(C#N)cc2)c2c(N)c(C(N)=O)sc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL207113
Phase Preclinical
Structure Type MOL
InChI Key JJFLCXKXCKIYKX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
2.74
ALogP
6
HBA
2
HBD
115.0
PSA (Ų)
0.76
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 C17H14N4O2S
MW 338.39
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.92

Activity Summary

IC50 1 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 5.25 5.25 5600.0 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 = 5600.0 nM 5.25 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