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Compound Detail

CHEMBL173050

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N#Cc1c(-c2cccc(NC(=O)C3CCC(=O)O3)c2)cc(-c2ccccc2O)nc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL173050
Phase Preclinical
Structure Type MOL
InChI Key DRXDUHAQLNLLGY-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
3.22
ALogP
7
HBA
3
HBD
138.3
PSA (Ų)
0.56
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 C23H18N4O4
MW 414.42
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.63

Activity Summary

IC50 11 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mus musculus
CHEMBL375
 IC50 6.46 6.46 350.0 1
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 5.82 5.82 1500.0 4
A549
CHEMBL392
 IC50 5.1 5.1 8000.0 3
HEK293
CHEMBL614818
 IC50 5.1 5.1 8000.0 1
PBMC
CHEMBL613107
 IC50 5.0 5.0 10000.0 1
Jurkat
CHEMBL397
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mus musculus IC50 = 350.0 nM 6.46 In vitro inhibition of IgE in mouse B-cells 12617920
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 1500.0 nM 5.82 In vitro inhibitory concentration required against recombinant human IkB kinase ... 12617920
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 1500.0 nM 5.82 Inhibitory activity against recombinant human I-kappa-B-kinase beta 15225717
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 1500.0 nM 5.82 Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta) 15225718
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 1500.0 nM 5.82 Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophot... 21708416
A549 IC50 = 8000.0 nM 5.1 In vitro concentration required to inhibit the TNF-alpha-induced RANTES producti... 12617920
HEK293 IC50 = 8000.0 nM 5.1 In vitro inhibition of NF-kappaB-Luciferase in HEK293 cell line 12617920
A549 IC50 = 8000.0 nM 5.1 TNF-alpha-induced RANTES production in A549 cells using ELISA assay 15225717
A549 IC50 = 8000.0 nM 5.1 TNF-alpha-induced RANTES production in A549 cells using ELISA assay 15225718
PBMC IC50 = 10000.0 nM 5.0 In vitro inhibition TNF-alpha release in human Peripheral blood mononuclear cell... 12617920
Jurkat IC50 = 15000.0 nM 4.82 In vitro inhibition of anti-CD3/anti-CD28-I induced IL-2 release in Jurkat T-cel... 12617920

Literature References

PubMed DOI Target Context # Activities
12617920 10.1016/s0960-894x(02)01046-6 Mus musculus 3
12617920 10.1016/s0960-894x(02)01046-6 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
12617920 10.1016/s0960-894x(02)01046-6 Inhibitor of nuclear factor kappa-B kinase subunit alpha 1
12617920 10.1016/s0960-894x(02)01046-6 Tyrosine-protein kinase SYK 1
12617920 10.1016/s0960-894x(02)01046-6 Dual specificity mitogen-activated protein kinase kinase 4 1
12617920 10.1016/s0960-894x(02)01046-6 A549 1
12617920 10.1016/s0960-894x(02)01046-6 Jurkat 1
12617920 10.1016/s0960-894x(02)01046-6 HEK293 1
12617920 10.1016/s0960-894x(02)01046-6 PBMC 1
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 A549 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
21708416 10.1016/j.ejmech.2011.05.066 Inhibitor of nuclear factor kappa-B kinase subunit beta 1

Data from ChEMBL 36 via Core Engine