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Compound Detail

CHEMBL398253

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CNc1nc2cc(-c3cccc(CCNCC(N)=O)c3)sc2n2c(C)cnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL398253
Phase Preclinical
Structure Type MOL
InChI Key WONYOHLOECXBDY-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
3
PK Parameters
9
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
2.58
ALogP
7
HBA
3
HBD
97.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N6OS
MW 394.50
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.26

Activity Summary

IC50 3 meas. best 7.89
EC50 2 meas. best 5.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 7.89 7.89 12.9 2
Inhibitor of nuclear factor kappa-B kinase subunit alpha
CHEMBL3476
 IC50 6.41 6.41 390.0 1
PBMC
CHEMBL613107
 EC50 5.86 5.86 1370.0 1
Jurkat
CHEMBL397
 EC50 5.74 5.74 1810.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3787.2 ng.hr.mL-1 Mus musculus
Cmax 5200.0 nM Mus musculus
Tmax 1.0 hr Mus musculus

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 = 13.0 nM 7.89 Inhibition of IKK-beta 17540562
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 12.88 nM 7.89 Inhibition of human IKKbeta using GST-IkappaBalpha as substrate 23501112
Inhibitor of nuclear factor kappa-B kinase subunit alpha IC50 = 390.0 nM 6.41 Inhibition of IKKalpha 17540562
PBMC EC50 = 1370.0 nM 5.86 Inhibition of LPS-induced TNFalpha production in PBMC 17540562
Jurkat EC50 = 1810.0 nM 5.74 Inhibition of LPS-induced TNFalpha production in Jurkat cells 17540562

Literature References

PubMed DOI Target Context # Activities
17540562 10.1016/j.bmcl.2007.05.031 Mus musculus 5
17540562 10.1016/j.bmcl.2007.05.031 Jurkat 2
17540562 10.1016/j.bmcl.2007.05.031 Serum 2
17540562 10.1016/j.bmcl.2007.05.031 Inhibitor of nuclear factor kappa-B kinase subunit alpha 1
17540562 10.1016/j.bmcl.2007.05.031 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
17540562 10.1016/j.bmcl.2007.05.031 Liver microsomes 1
17540562 10.1016/j.bmcl.2007.05.031 Liver 1
17540562 10.1016/j.bmcl.2007.05.031 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