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Compound Detail

CHEMBL562971

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

Basic Information

ChEMBL ID CHEMBL562971
Phase Preclinical
Structure Type MOL
InChI Key HLIYWFVKEYJMNH-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
10
PK Parameters
12
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
2.81
ALogP
6
HBA
3
HBD
96.9
PSA (Ų)
0.45
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 C21H24N6O2
MW 392.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.87

Activity Summary

IC50 8 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 7.92 7.13 12.0 3
Inhibitor of nuclear factor kappa-B kinase subunit alpha
CHEMBL3476
 IC50 7.92 7.92 12.0 1
PBMC
CHEMBL613107
 IC50 6.43 6.43 370.0 2
Blood
CHEMBL613416
 IC50 5.16 5.16 7000.0 1
Blood
CHEMBL613615
 IC50 5.1 5.1 8000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 18414.22 ng.hr.mL-1 Rattus norvegicus
AUC 28159.0 ng.hr.mL-1 Rattus norvegicus
AUC 15305.94 ng.hr.mL-1 Rattus norvegicus
CL 1.8 mL.min-1.kg-1 Rattus norvegicus
Cmax 7800.0 nM Rattus norvegicus
F 31.0 % Rattus norvegicus
MRT 2.1 hr Rattus norvegicus
MRT 14.7 hr Rattus norvegicus
T1/2 4.8 hr Rattus norvegicus
T1/2 11.0 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 alpha IC50 = 12.0 nM 7.92 Inhibition of IKK1-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion p... 19376699
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 12.02 nM 7.92 Inhibition of human IKKbeta using GST-IkappaBalpha as substrate 23501112
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 13.0 nM 7.89 Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylatio... 22018461
PBMC IC50 = 370.0 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 = 2620.0 nM 5.58 Inhibition of IKK2-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion p... 19376699
Blood IC50 = 7000.0 nM 5.16 Antiinflammatory activity in human whole blood assessed as inhibition of LPS-ind... 22018461
Blood IC50 = 8000.0 nM 5.1 Antiinflammatory activity in Lewis rat whole blood assessed as inhibition of LPS... 19376699

Literature References

PubMed DOI Target Context # Activities
19376699 10.1016/j.bmcl.2009.03.159 Rattus norvegicus 11
19376699 10.1016/j.bmcl.2009.03.159 Serum 3
19376699 10.1016/j.bmcl.2009.03.159 Blood 3
22018461 10.1016/j.bmcl.2011.09.111 Rattus norvegicus 2
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
19376699 10.1016/j.bmcl.2009.03.159 No relevant target 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
22018461 10.1016/j.bmcl.2011.09.111 Blood 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