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Compound Detail

CHEMBL3125728

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COc1ccc(-c2nc3cc(-c4csc(C(=O)NCCC(C)C)c4)cnc3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3125728
Phase Preclinical
Structure Type MOL
InChI Key TVWMRPWVPSKLOP-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
5.14
ALogP
5
HBA
2
HBD
79.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N4O2S
MW 420.54
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.22

Activity Summary

IC50 4 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase TBK1
CHEMBL5408
 IC50 7.11 6.975 78.0 2
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
CHEMBL3529
 IC50 5.76 5.76 1750.0 1
Aurora kinase B
CHEMBL2185
 IC50 4.73 4.73 18800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase TBK1 IC50 = 78.0 nM 7.11 Inhibition of TBK1 in HEK293 cells after 4.5 hrs by ISRE-luciferase reporter gen... 24462666
Serine/threonine-protein kinase TBK1 IC50 = 143.0 nM 6.84 Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as sub... 24462666
Inhibitor of nuclear factor kappa-B kinase subunit epsilon IC50 = 1750.0 nM 5.76 Inhibition of IKK-epsilon (unknown origin) using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as... 24462666
Aurora kinase B IC50 = 18800.0 nM 4.73 Inhibition of aurora B (unknown origin) 24462666

Literature References

PubMed DOI Target Context # Activities
24462666 10.1016/j.bmcl.2013.12.123 Serine/threonine-protein kinase TBK1 3
24462666 10.1016/j.bmcl.2013.12.123 Proto-oncogene tyrosine-protein kinase receptor Ret 3
24462666 10.1016/j.bmcl.2013.12.123 Fibroblast growth factor receptor 1 2
24462666 10.1016/j.bmcl.2013.12.123 Insulin-like growth factor 1 receptor 2
24462666 10.1016/j.bmcl.2013.12.123 Aurora kinase B 2
24462666 10.1016/j.bmcl.2013.12.123 Insulin receptor 2
24462666 10.1016/j.bmcl.2013.12.123 Epidermal growth factor receptor 2
24462666 10.1016/j.bmcl.2013.12.123 Proto-oncogene tyrosine-protein kinase Src 2
24462666 10.1016/j.bmcl.2013.12.123 Tyrosine-protein kinase Lck 2
24462666 10.1016/j.bmcl.2013.12.123 Eukaryotic elongation factor 2 kinase 1
24462666 10.1016/j.bmcl.2013.12.123 Tyrosine-protein kinase Yes 1
24462666 10.1016/j.bmcl.2013.12.123 PI3-kinase p110-delta/p85-alpha 1
24462666 10.1016/j.bmcl.2013.12.123 Serine/threonine-protein kinase STK11 1
24462666 10.1016/j.bmcl.2013.12.123 Unchecked 1
24462666 10.1016/j.bmcl.2013.12.123 Protein kinase C theta type 1
24462666 10.1016/j.bmcl.2013.12.123 MAP kinase-activated protein kinase 5 1
24462666 10.1016/j.bmcl.2013.12.123 Mast/stem cell growth factor receptor Kit 1
24462666 10.1016/j.bmcl.2013.12.123 Mitogen-activated protein kinase 14 1
24462666 10.1016/j.bmcl.2013.12.123 Hepatocyte growth factor receptor 1
24462666 10.1016/j.bmcl.2013.12.123 Serine/threonine-protein kinase 4 1

Data from ChEMBL 36 via Core Engine