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Compound Detail

CHEMBL200462

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COCCCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200462
Phase Preclinical
Structure Type MOL
InChI Key GTOXTYNPQZEAIY-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

505.7
MW (Da)
5.23
ALogP
7
HBA
1
HBD
70.6
PSA (Ų)
0.40
QED
2
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 -1.54

Activity Summary

IC50 9 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 7.0 7.0 100.0 1
Inhibitor of NF-kappa-B kinase (IKK)
CHEMBL2111328
 IC50 7.0 6.384 100.0 5
Inhibitor of nuclear factor kappa-B kinase subunit alpha
CHEMBL3476
 IC50 6.0 6.0 1000.0 1
Unchecked
CHEMBL612545
 IC50 5.7 5.5 2000.0 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 = 100.0 nM 7.0 Inhibitory activity against IKK2 16236504
Inhibitor of NF-kappa-B kinase (IKK) IC50 = 100.0 nM 7.0 Inhibitory activity against IKK complex isolated from HeLa cells 16236504
Inhibitor of NF-kappa-B kinase (IKK) IC50 = 400.0 nM 6.4 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 VCAM1 in HUVEC cells 16236504
Inhibitor of NF-kappa-B kinase (IKK) IC50 = 600.0 nM 6.22 Inhibition of TNF-alpha-stimulated expression of ICAM1 in HUVEC cells 16236504
Inhibitor of nuclear factor kappa-B kinase subunit alpha IC50 = 1000.0 nM 6.0 Inhibitory activity against IKK1 16236504
Inhibitor of NF-kappa-B kinase (IKK) IC50 = 1000.0 nM 6.0 Inhibition of TNF-alpha-stimulated IkappaBalpha degradation 16236504
Unchecked IC50 = 2000.0 nM 5.7 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

Data from ChEMBL 36 via Core Engine