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Compound Detail

CHEMBL521643

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CNc1nc2sc(-c3ccccc3)nc2c2c1ncn2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL521643
Phase Preclinical
Structure Type MOL
InChI Key RINVSNFRQRWTCD-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
7
PK Parameters
14
Publications
0
Known Names

Molecular Properties

295.4
MW (Da)
3.29
ALogP
6
HBA
1
HBD
55.6
PSA (Ų)
0.62
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 C15H13N5S
MW 295.37
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -1.00

Activity Summary

IC50 10 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 8.22 8.22 6.0 4
PBMC
CHEMBL613107
 IC50 6.51 6.51 310.0 3
Inhibitor of nuclear factor kappa-B kinase subunit alpha
CHEMBL3476
 IC50 5.46 5.46 3500.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 827.04 ng.hr.mL-1 Rattus norvegicus
CL 0.12 nmol/mg.min Rattus norvegicus
CL 0.09 nmol/mg.min Homo sapiens
CL 0.25 nmol/mg.min Mus musculus
CL 42.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 3000.0 nM Rattus norvegicus
T1/2 1.2 hr Rattus norvegicus

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 = 6.0 nM 8.22 Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein a... 19267461
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 6.0 nM 8.22 Inhibition of IKK2-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion p... 19376699
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 6.0 nM 8.22 Inhibition of IKK2 21087862
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 6.026 nM 8.22 Inhibition of human IKKbeta using GST-IkappaBalpha as substrate 23501112
PBMC IC50 = 310.0 nM 6.51 Inhibition of LPS-induced TNFalpha production in human PBMC preincubated for 30 ... 19267461
PBMC IC50 = 310.0 nM 6.51 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... 19376699
PBMC IC50 = 310.0 nM 6.51 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... 21087862
Inhibitor of nuclear factor kappa-B kinase subunit alpha IC50 = 3500.0 nM 5.46 Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein a... 19267461
Inhibitor of nuclear factor kappa-B kinase subunit alpha IC50 = 3500.0 nM 5.46 Inhibition of IKK1-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion p... 19376699
Inhibitor of nuclear factor kappa-B kinase subunit alpha IC50 = 3500.0 nM 5.46 Inhibition of IKK1 21087862

Literature References

PubMed DOI Target Context # Activities
19267461 10.1021/jm8015816 Rattus norvegicus 5
19267461 10.1021/jm8015816 Liver microsomes 2
19267461 10.1021/jm8015816 Inhibitor of nuclear factor kappa-B kinase subunit alpha 1
19267461 10.1021/jm8015816 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
19267461 10.1021/jm8015816 PBMC 1
19267461 10.1021/jm8015816 ADMET 1
19267461 10.1021/jm8015816 Unchecked 1
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
21087862 10.1016/j.bmcl.2010.10.133 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
21087862 10.1016/j.bmcl.2010.10.133 PBMC 1
21087862 10.1016/j.bmcl.2010.10.133 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