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Compound Detail

CHEMBL256148

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O=S(=O)(c1ccccc1)c1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL256148
Phase Preclinical
Structure Type MOL
InChI Key MDIYMYHJCBBMIG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
5.33
ALogP
7
HBA
1
HBD
84.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H16N4O2S2
MW 444.54
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.74

Activity Summary

IC50 1 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 6.36 6.36 440.0 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 = 440.0 nM 6.36 Inhibition of IKK2 18501602

Literature References

PubMed DOI Target Context # Activities
18501602 10.1016/j.bmcl.2008.04.062 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
18501602 10.1016/j.bmcl.2008.04.062 Unchecked 1
18501602 10.1016/j.bmcl.2008.04.062 Inhibitor of nuclear factor kappa-B kinase subunit alpha 1

Data from ChEMBL 36 via Core Engine