Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL371543

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)(O)CCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL371543
Phase Preclinical
Structure Type MOL
InChI Key NMQGPYPYJSEVSC-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

519.7
MW (Da)
5.35
ALogP
7
HBA
2
HBD
81.6
PSA (Ų)
0.42
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H37N5O2S
MW 519.72
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.16

Activity Summary

IC50 10 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 7.3 7.3 50.0 2
Inhibitor of NF-kappa-B kinase (IKK)
CHEMBL2111328
 IC50 7.3 6.374 50.0 5
Inhibitor of nuclear factor kappa-B kinase subunit alpha
CHEMBL3476
 IC50 6.16 6.16 700.0 1
Unchecked
CHEMBL612545
 IC50 5.52 5.41 3000.0 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 = 50.0 nM 7.3 Inhibitory activity against IKK2 16236504
Inhibitor of NF-kappa-B kinase (IKK) IC50 = 50.0 nM 7.3 Inhibitory activity against IKK complex isolated from HeLa cells 16236504
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 50.12 nM 7.3 Inhibition of human IKKbeta using GST-IkappaBalpha as substrate 23501112
Inhibitor of NF-kappa-B kinase (IKK) IC50 = 450.0 nM 6.35 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 = 600.0 nM 6.22 Inhibition of TNF-alpha-stimulated expression of VCAM1 in HUVEC cells 16236504
Inhibitor of nuclear factor kappa-B kinase subunit alpha IC50 = 700.0 nM 6.16 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 = 3000.0 nM 5.52 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