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Compound Detail

CHEMBL1223203

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CN(C)CCNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1223203
Phase Preclinical
Structure Type MOL
InChI Key DVIFVYZZPLRXHC-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
2.51
ALogP
6
HBA
2
HBD
74.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N6O
MW 378.48
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.72

Activity Summary

IC50 4 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 6.7 6.7 200.0 2
THP-1
CHEMBL614245
 IC50 6.16 6.16 690.0 1
Blood
CHEMBL613561
 IC50 6.1 6.1 800.0 1

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 = 200.0 nM 6.7 Inhibition of purified His-tagged IKK-beta after 15 mins 20675134
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 200.0 nM 6.7 Inhibition of purified His-tagged IKK-beta after 15 mins 21232950
THP-1 IC50 = 690.0 nM 6.16 Antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-indu... 20675134
Blood IC50 = 800.0 nM 6.1 Antiinflammatory activity in BALB/c mouse whole blood assessed as inhibition of ... 21232950

Literature References

PubMed DOI Target Context # Activities
20675134 10.1016/j.bmcl.2010.07.026 Unchecked 6
21232950 10.1016/j.bmcl.2010.12.078 ADMET 2
20675134 10.1016/j.bmcl.2010.07.026 ADMET 1
21705219 10.1016/j.bmcl.2011.05.115 MDCK 1
21705219 10.1016/j.bmcl.2011.05.115 No relevant target 1
21705219 10.1016/j.bmcl.2011.05.115 Liver microsomes 1
21232950 10.1016/j.bmcl.2010.12.078 Plasma 1
21232950 10.1016/j.bmcl.2010.12.078 Mus musculus 1
21232950 10.1016/j.bmcl.2010.12.078 Blood 1
21232950 10.1016/j.bmcl.2010.12.078 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
20675134 10.1016/j.bmcl.2010.07.026 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
20675134 10.1016/j.bmcl.2010.07.026 Mitogen-activated protein kinase 14 1
20675134 10.1016/j.bmcl.2010.07.026 Mitogen-activated protein kinase 10 1
20675134 10.1016/j.bmcl.2010.07.026 Glycogen synthase kinase-3 beta 1
20675134 10.1016/j.bmcl.2010.07.026 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 1
20675134 10.1016/j.bmcl.2010.07.026 Cyclin-dependent kinase 2 1
20675134 10.1016/j.bmcl.2010.07.026 Inhibitor of nuclear factor kappa-B kinase subunit alpha 1
20675134 10.1016/j.bmcl.2010.07.026 THP-1 1

Data from ChEMBL 36 via Core Engine