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Compound Detail

CHEMBL552183

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CNc1nc2[nH]c(-c3cccc(CNC(C)=O)c3)cc2c2c1ncn2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL552183
Phase Preclinical
Structure Type MOL
InChI Key YDGFHFMRNSUOFT-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
2.79
ALogP
5
HBA
3
HBD
87.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N6O
MW 348.41
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.73

Activity Summary

IC50 6 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 7.85 7.3 14.0 3
Inhibitor of nuclear factor kappa-B kinase subunit alpha
CHEMBL3476
 IC50 7.85 7.85 14.0 1
PBMC
CHEMBL613107
 IC50 6.43 6.43 370.0 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 alpha IC50 = 14.0 nM 7.85 Inhibition of IKK1-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion p... 19376699
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 14.0 nM 7.85 Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylatio... 22018461
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 14.13 nM 7.85 Inhibition of human IKKbeta using GST-IkappaBalpha as substrate 23501112
PBMC IC50 = 372.0 nM 6.43 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... 19376699
PBMC IC50 = 370.0 nM 6.43 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... 22018461
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 633.0 nM 6.2 Inhibition of IKK2-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion p... 19376699

Literature References

PubMed DOI Target Context # Activities
19376699 10.1016/j.bmcl.2009.03.159 Inhibitor of nuclear factor kappa-B kinase subunit alpha 1
19376699 10.1016/j.bmcl.2009.03.159 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
19376699 10.1016/j.bmcl.2009.03.159 PBMC 1
22018461 10.1016/j.bmcl.2011.09.111 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
22018461 10.1016/j.bmcl.2011.09.111 PBMC 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