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Compound Detail

CHEMBL207664

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CNc1cc(-c2ccc(F)cc2)sc1C(N)=O

Basic Information

ChEMBL ID CHEMBL207664
Phase Preclinical
Structure Type MOL
InChI Key SULJIRXHWLGDPH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
2.69
ALogP
3
HBA
2
HBD
55.1
PSA (Ų)
0.88
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 C12H11FN2OS
MW 250.30
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.53

Activity Summary

IC50 1 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
IC50 5.3 5.3 5000.0 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 = 5000.0 nM 5.3 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