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Compound Detail

CHEMBL200832

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CN(C)CCNC(=O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200832
Phase Preclinical
Structure Type MOL
InChI Key MFZZZRBZKVFGHR-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
4.39
ALogP
6
HBA
2
HBD
70.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N5OS
MW 417.54
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.68

Activity Summary

IC50 9 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 6.7 6.7 200.0 1
Inhibitor of NF-kappa-B kinase (IKK)
CHEMBL2111328
 IC50 6.52 6.144 300.0 5
Unchecked
CHEMBL612545
 IC50 6.3 6.0 500.0 2
Inhibitor of nuclear factor kappa-B kinase subunit alpha
CHEMBL3476
 IC50 5.92 5.92 1200.0 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 = 200.0 nM 6.7 Inhibitory activity against IKK2 16236504
Inhibitor of NF-kappa-B kinase (IKK) IC50 = 300.0 nM 6.52 Inhibitory activity against IKK complex isolated from HeLa cells 16236504
Inhibitor of NF-kappa-B kinase (IKK) IC50 = 500.0 nM 6.3 Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells 16236504
Inhibitor of NF-kappa-B kinase (IKK) IC50 = 500.0 nM 6.3 Inhibition of TNF-alpha-stimulated expression of ICAM1 in HUVEC cells 16236504
Inhibitor of NF-kappa-B kinase (IKK) IC50 = 500.0 nM 6.3 Inhibition of TNF-alpha-stimulated expression of VCAM1 in HUVEC cells 16236504
Unchecked IC50 = 500.0 nM 6.3 Inhibition of IFN-gamma-stimulated expression of HLA-DR 16236504
Inhibitor of nuclear factor kappa-B kinase subunit alpha IC50 = 1200.0 nM 5.92 Inhibitory activity against IKK1 16236504
Unchecked IC50 = 2000.0 nM 5.7 Inhibition of IFN-gamma-stimulated expression of beta-2 microglobulin 16236504
Inhibitor of NF-kappa-B kinase (IKK) IC50 = 5000.0 nM 5.3 Inhibition of TNF-alpha-stimulated IkappaBalpha degradation 16236504

Literature References

PubMed DOI Target Context # Activities
16236504 10.1016/j.bmcl.2005.09.035 Inhibitor of NF-kappa-B kinase (IKK) 5
16236504 10.1016/j.bmcl.2005.09.035 Unchecked 2
16236504 10.1016/j.bmcl.2005.09.035 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
16236504 10.1016/j.bmcl.2005.09.035 Inhibitor of nuclear factor kappa-B kinase subunit alpha 1

Data from ChEMBL 36 via Core Engine