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Compound Detail

CHEMBL200106

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O=C(c1ccc(Nc2nccc(-c3ccc(CCCCO)s3)n2)cc1)N1CCC(N2CCCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200106
Phase Preclinical
Structure Type MOL
InChI Key RJXLKDFSBJOHBM-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

505.7
MW (Da)
4.96
ALogP
7
HBA
2
HBD
81.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35N5O2S
MW 505.69
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.33

Activity Summary

IC50 10 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 7.6 7.6 25.0 2
Inhibitor of NF-kappa-B kinase (IKK)
CHEMBL2111328
 IC50 7.4 6.64 40.0 5
Inhibitor of nuclear factor kappa-B kinase subunit alpha
CHEMBL3476
 IC50 6.3 6.3 500.0 1
Unchecked
CHEMBL612545
 IC50 5.6 5.45 2500.0 2

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 = 25.0 nM 7.6 Inhibitory activity against IKK2 16236504
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 25.12 nM 7.6 Inhibition of human IKKbeta using GST-IkappaBalpha as substrate 23501112
Inhibitor of NF-kappa-B kinase (IKK) IC50 = 40.0 nM 7.4 Inhibitory activity against IKK complex isolated from HeLa cells 16236504
Inhibitor of NF-kappa-B kinase (IKK) IC50 = 200.0 nM 6.7 Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells 16236504
Inhibitor of NF-kappa-B kinase (IKK) IC50 = 200.0 nM 6.7 Inhibition of TNF-alpha-stimulated expression of ICAM1 in HUVEC cells 16236504
Inhibitor of NF-kappa-B kinase (IKK) IC50 = 200.0 nM 6.7 Inhibition of TNF-alpha-stimulated expression of VCAM1 in HUVEC cells 16236504
Inhibitor of nuclear factor kappa-B kinase subunit alpha IC50 = 500.0 nM 6.3 Inhibitory activity against IKK1 16236504
Inhibitor of NF-kappa-B kinase (IKK) IC50 = 2000.0 nM 5.7 Inhibition of TNF-alpha-stimulated IkappaBalpha degradation 16236504
Unchecked IC50 = 2500.0 nM 5.6 Inhibition of IFN-gamma-stimulated expression of HLA-DR 16236504
Unchecked IC50 = 5000.0 nM 5.3 Inhibition of IFN-gamma-stimulated expression of beta-2 microglobulin 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
23501112 10.1016/j.ejmech.2013.01.045 Inhibitor of nuclear factor kappa-B kinase subunit beta 1

Data from ChEMBL 36 via Core Engine