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Compound Detail

CHEMBL230597

GSK-586581A
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CS(=O)(=O)Nc1ccc(-c2cc(-c3ccccc3)cc(C(N)=O)c2N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL230597
Name GSK-586581A
Phase Preclinical
Structure Type MOL
InChI Key WGNQUKSMRNUEGI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
3.07
ALogP
4
HBA
3
HBD
115.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O3S
MW 381.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.79

Activity Summary

IC50 2 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 5.8 5.8 1584.9 1
Inhibitor of nuclear factor kappa-B kinase subunit alpha
CHEMBL3476
 IC50 4.9 4.9 12589.2 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 = 1584.89 nM 5.8 Inhibition of human recombinant GST-IKKbeta by TR-FRET assay 17502144
Inhibitor of nuclear factor kappa-B kinase subunit alpha IC50 = 12589.25 nM 4.9 Inhibition of human recombinant GST-IKKalpha by TR-FRET assay 17502144

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL1961873 Tyrosine-protein kinase ABL1 14
- 10.6019/CHEMBL1961873 Epidermal growth factor receptor 10
- 10.6019/CHEMBL1961873 Mast/stem cell growth factor receptor Kit 8
- 10.6019/CHEMBL1961873 Platelet-derived growth factor receptor alpha 8
- 10.6019/CHEMBL1961873 Proto-oncogene tyrosine-protein kinase receptor Ret 6
- 10.6019/CHEMBL1961873 Cyclin-dependent kinase 2 4
- 10.6019/CHEMBL1961873 Leucine-rich repeat serine/threonine-protein kinase 2 4
- 10.6019/CHEMBL1961873 Protein kinase C beta type 4
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase B-raf 4
- 10.6019/CHEMBL1961873 Receptor-type tyrosine-protein kinase FLT3 4
- 10.6019/CHEMBL1961873 Tyrosine-protein kinase Lyn 4
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase Sgk2 2
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase Sgk3 2
- 10.6019/CHEMBL1961873 5'-AMP-activated protein kinase catalytic subunit alpha-1 2
- 10.6019/CHEMBL1961873 5'-AMP-activated protein kinase catalytic subunit alpha-2 2
- 10.6019/CHEMBL1961873 NUAK family SNF1-like kinase 1 2
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase Sgk1 2
- 10.6019/CHEMBL1961873 Ribosomal protein S6 kinase alpha-3 2
- 10.6019/CHEMBL1961873 Ribosomal protein S6 kinase alpha-1 2
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase Chk2 2

Data from ChEMBL 36 via Core Engine