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Compound Detail

CHEMBL360077

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N#Cc1c(C2CCCNC2)cc(-c2ccccc2O)nc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL360077
Phase Preclinical
Structure Type MOL
InChI Key CDNQNPSWFHDZDZ-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
2.38
ALogP
5
HBA
3
HBD
95.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N4O
MW 294.36
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.45

Activity Summary

IC50 13 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 7.1917 25.0 6
Inhibitor of nuclear factor kappa-B kinase subunit alpha
CHEMBL3476
 IC50 7.6 6.895 25.0 2
A549
CHEMBL392
 IC50 6.52 6.52 300.0 2
PBMC
CHEMBL613107
 IC50 6.4 6.4 400.0 1
Unchecked
CHEMBL612545
 IC50 6.22 6.22 600.0 1
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL6012
 IC50 5.75 5.75 1800.0 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 = 25.0 nM 7.6 Inhibitory activity against recombinant human I-kappa-B-kinase beta 15225717
Inhibitor of nuclear factor kappa-B kinase subunit alpha IC50 = 25.0 nM 7.6 Inhibition of I-kappa-B-kinase alpha 15225717
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 25.0 nM 7.6 Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta) 15225718
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 nuclear factor kappa-B kinase subunit beta IC50 = 150.0 nM 6.82 Inhibition of IKK2 using 5-FAM-GRHDSGLDSMK-NH2 as substrate by TR-FRET assay 21489792
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 170.0 nM 6.77 Inhibition of IKKbeta using 5FAM-GRHDSGLDSMK-NH2 as substrate incubated for 10 m... 22858099
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 174.0 nM 6.76 Inhibition of IKK-beta by TR-FRET assay 20488717
A549 IC50 = 300.0 nM 6.52 TNF-alpha-induced RANTES production in A549 cells using ELISA assay 15225718
A549 IC50 = 300.0 nM 6.52 TNF-alpha-induced RANTES production in A549 cells using ELISA assay 15225717
PBMC IC50 = 400.0 nM 6.4 Tested for LPS induced TNFalpha production in human PBMC cells 15225717
Unchecked IC50 = 600.0 nM 6.22 Tested for anti-CD3/anti-CD28-induced IL-2 production in Jurkat T-cell 15225717
Inhibitor of nuclear factor kappa-B kinase subunit alpha IC50 = 640.0 nM 6.19 Inhibition of IKKalpha 22858099
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 1800.0 nM 5.75 Inhibition of IKKbeta in mouse CIA model splenocytes assessed as inhibition of T... 22858099

Literature References

PubMed DOI Target Context # Activities
22858099 10.1016/j.bmcl.2012.06.088 Inhibitor of nuclear factor kappa-B kinase subunit beta 4
15225717 10.1016/j.bmcl.2004.05.040 Unchecked 2
20488717 10.1016/j.bmc.2010.04.030 Inhibitor of nuclear factor kappa-B kinase subunit beta 2
21489792 10.1016/j.bmcl.2011.03.044 Inhibitor of nuclear factor kappa-B kinase subunit beta 2
15225717 10.1016/j.bmcl.2004.05.040 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
15225717 10.1016/j.bmcl.2004.05.040 Inhibitor of nuclear factor kappa-B kinase subunit alpha 1
15225718 10.1016/j.bmcl.2004.05.041 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
15225718 10.1016/j.bmcl.2004.05.041 A549 1
15225717 10.1016/j.bmcl.2004.05.040 A549 1
15225717 10.1016/j.bmcl.2004.05.040 PBMC 1
22858099 10.1016/j.bmcl.2012.06.088 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