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Compound Detail

CHEMBL207114

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COc1ccc(OCc2cc(C)nc3sc(C(N)=O)c(N)c23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL207114
Phase Preclinical
Structure Type MOL
InChI Key MHMMSKQYFIZWHS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
2.87
ALogP
6
HBA
2
HBD
100.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17N3O3S
MW 343.41
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.49

Activity Summary

IC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 4.89 4.89 13000.0 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 = 13000.0 nM 4.89 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