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Compound Detail

CHEMBL1761512

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CCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1761512
Phase Preclinical
Structure Type MOL
InChI Key ZJPQAWUONSYBKW-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

425.6
MW (Da)
3.85
ALogP
3
HBA
2
HBD
96.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N3O3S
MW 425.55
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.95

Activity Summary

IC50 7 meas. best 7.9
Kd 2 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 7.9 7.5333 12.6 3
PBMC
CHEMBL613107
 IC50 6.2 6.2 631.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Kd 5.9 5.9 1258.9 1
Aurora kinase A
CHEMBL4722
 IC50 5.9 5.9 1258.9 1
Casein kinase I isoform epsilon
CHEMBL4937
 Kd 5.8 5.8 1584.9 1
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 5.8 5.8 1584.9 1
Inhibitor of nuclear factor kappa-B kinase subunit alpha
CHEMBL3476
 IC50 5.7 5.7 1995.3 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 = 12.59 nM 7.9 Inhibition of IKK-beta 21429745
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 12.59 nM 7.9 Inhibition of human IKKbeta using GST-IkappaBalpha as substrate 23501112
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 158.49 nM 6.8 Inhibition of IKK-beta in human PBMC assessed as TNF-alpha-induced Nuclear facto... 21429745
PBMC IC50 = 630.96 nM 6.2 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... 21429745
Aurora kinase A IC50 = 1258.93 nM 5.9 Inhibition of Aurora A kinase 21429745
Receptor-type tyrosine-protein kinase FLT3 Kd = 1258.93 nM 5.9 Binding affinity to FLT3 assessed as dissociation constant 21429745
Tyrosine-protein kinase BTK IC50 = 1584.89 nM 5.8 Inhibition of BTK 21429745
Casein kinase I isoform epsilon Kd = 1584.89 nM 5.8 Binding affinity to CSNK1eplison assessed as dissociation constant 21429745
Inhibitor of nuclear factor kappa-B kinase subunit alpha IC50 = 1995.26 nM 5.7 Inhibition of IKK-alpha 21429745

Literature References

PubMed DOI Target Context # Activities
21429745 10.1016/j.bmcl.2011.02.107 Inhibitor of nuclear factor kappa-B kinase subunit beta 2
21429745 10.1016/j.bmcl.2011.02.107 Inhibitor of nuclear factor kappa-B kinase subunit alpha 1
21429745 10.1016/j.bmcl.2011.02.107 PBMC 1
21429745 10.1016/j.bmcl.2011.02.107 Tyrosine-protein kinase BTK 1
21429745 10.1016/j.bmcl.2011.02.107 Casein kinase I isoform epsilon 1
21429745 10.1016/j.bmcl.2011.02.107 Receptor-type tyrosine-protein kinase FLT3 1
21429745 10.1016/j.bmcl.2011.02.107 Aurora kinase A 1
21429745 10.1016/j.bmcl.2011.02.107 Inhibitor of nuclear factor kappa-B kinase subunit epsilon 1
21429745 10.1016/j.bmcl.2011.02.107 Serine/threonine-protein kinase TBK1 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