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Compound Detail

CHEMBL200027

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O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200027
Phase Preclinical
Structure Type MOL
InChI Key BWZJBXAPRCVCKQ-UHFFFAOYSA-N
7
Targets
20
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

483.6
MW (Da)
5.80
ALogP
6
HBA
1
HBD
61.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29N5OS
MW 483.64
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.56

Activity Summary

IC50 17 meas. best 7.4
EC50 3 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 8.7 8.7 2.0 1
Protein kinase C zeta type
CHEMBL3438
 EC50 8.52 8.52 3.0 1
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 7.4 6.8475 39.8 4
Inhibitor of NF-kappa-B kinase (IKK)
CHEMBL2111328
 IC50 7.16 6.5033 70.0 6
Inhibitor of nuclear factor kappa-B kinase subunit alpha
CHEMBL3476
 IC50 6.7 6.7 200.0 1
Plasmodium falciparum
CHEMBL364
 EC50 6.55 6.55 280.0 1
Unchecked
CHEMBL612545
 IC50 6.34 5.864 460.0 5
Glycogen synthase kinase 3
CHEMBL1781857
 IC50 6.24 6.24 570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 2.0 nM 8.7 Inhibition of atypical PKCzeta in bovine retinal endothelial cells assessed as T... 23566515
Protein kinase C zeta type EC50 = 3.0 nM 8.52 Inhibition of atypical PKCzeta in HEK293 cells assessed as TNF-induced NFkappaB ... 23566515
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 40.0 nM 7.4 Inhibitory activity against IKK2 16236504
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 39.81 nM 7.4 Inhibition of human IKKbeta using GST-IkappaBalpha as substrate 23501112
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 40.0 nM 7.4 Inhibition of IKKbeta in human THP-1 cells assessed as inhibition of TNFalpha-st... 32205046
Inhibitor of NF-kappa-B kinase (IKK) IC50 = 70.0 nM 7.16 Inhibitory activity against IKK complex isolated from HeLa cells 16236504
Inhibitor of nuclear factor kappa-B kinase subunit alpha IC50 = 200.0 nM 6.7 Inhibitory activity against IKK1 16236504
Plasmodium falciparum EC50 = 280.0 nM 6.55 Antiplasmodial activity against Plasmodium falciparum 3D7 infected in human eryt... 36166733
Inhibitor of NF-kappa-B kinase (IKK) IC50 = 300.0 nM 6.52 Inhibition of LPS-induced TNFalpha release from human PBMC 16236504
Inhibitor of NF-kappa-B kinase (IKK) IC50 = 300.0 nM 6.52 Inhibition of TNF-alpha-stimulated expression of VCAM1 in HUVEC cells 16236504
Inhibitor of NF-kappa-B kinase (IKK) IC50 = 300.0 nM 6.52 Inhibition of TNF-alpha-stimulated expression of ICAM1 in HUVEC cells 16236504
Unchecked IC50 = 460.0 nM 6.34 Inhibition of Plasmodium falciparum PK6 measured after 2 hrs by luciferin-based ... 36166733
Inhibitor of NF-kappa-B kinase (IKK) IC50 = 500.0 nM 6.3 Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells 16236504
Glycogen synthase kinase 3 IC50 = 570.0 nM 6.24 Inhibition of Plasmodium falciparum GSK3 measured after 2 hrs by luciferin-based... 36166733
Inhibitor of NF-kappa-B kinase (IKK) IC50 = 1000.0 nM 6.0 Inhibition of TNF-alpha-stimulated IkappaBalpha degradation 16236504
Unchecked IC50 = 1440.0 nM 5.84 Inhibition of IKK in human MCF7 cells assessed as reduction in TNFalpha-induced ... 31909200
Unchecked IC50 = 1820.0 nM 5.74 Inhibition of IKK in human Breast tumor epithelial cells assessed as reduction i... 31909200
Unchecked IC50 = 2000.0 nM 5.7 Inhibition of IFN-gamma-stimulated expression of beta-2 microglobulin 16236504
Unchecked IC50 = 2000.0 nM 5.7 Inhibition of IFN-gamma-stimulated expression of HLA-DR 16236504
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 6460.0 nM 5.19 Inhibition of IKKbeta (unknown origin) assessed as substrate phosphorylation usi... 32205046

Literature References

PubMed DOI Target Context # Activities
31909200 10.1038/s42003-019-0723-9 Unchecked 15
16236504 10.1016/j.bmcl.2005.09.035 Inhibitor of NF-kappa-B kinase (IKK) 6
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
16236504 10.1016/j.bmcl.2005.09.035 Unchecked 2
16236504 10.1016/j.bmcl.2005.09.035 Rattus norvegicus 2
32205046 10.1016/j.bmc.2020.115440 Inhibitor of nuclear factor kappa-B kinase subunit beta 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
36166733 10.1021/acs.jmedchem.2c00996 HepG2 2
22257127 10.1021/jm201265f Protein kinase C eta type 1
23566515 10.1016/j.bmcl.2013.03.019 Unchecked 1
23501112 10.1016/j.ejmech.2013.01.045 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
22257127 10.1021/jm201265f Aurora kinase B 1
22257127 10.1021/jm201265f Protein kinase C epsilon type 1
16236504 10.1016/j.bmcl.2005.09.035 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
22257127 10.1021/jm201265f Protein kinase C theta type 1
22257127 10.1021/jm201265f cAMP-dependent protein kinase catalytic subunit PRKX 1
22257127 10.1021/jm201265f Serine/threonine-protein kinase Sgk2 1
22257127 10.1021/jm201265f Serine/threonine-protein kinase Sgk3 1
16236504 10.1016/j.bmcl.2005.09.035 Mus musculus 1

Data from ChEMBL 36 via Core Engine