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Compound Detail

CHEMBL3125727

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

Basic Information

ChEMBL ID CHEMBL3125727
Phase Preclinical
Structure Type MOL
InChI Key KMIUIHAGKAMAMN-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
4.75
ALogP
5
HBA
2
HBD
79.9
PSA (Ų)
0.48
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 C22H22N4O2S
MW 406.51
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.26

Activity Summary

IC50 4 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase TBK1
CHEMBL5408
 IC50 7.43 7.27 37.0 2
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
CHEMBL3529
 IC50 6.56 6.56 273.0 1
Aurora kinase B
CHEMBL2185
 IC50 5.23 5.23 5920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase TBK1 IC50 = 37.0 nM 7.43 Inhibition of TBK1 in HEK293 cells after 4.5 hrs by ISRE-luciferase reporter gen... 24462666
Serine/threonine-protein kinase TBK1 IC50 = 77.0 nM 7.11 Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as sub... 24462666
Inhibitor of nuclear factor kappa-B kinase subunit epsilon IC50 = 273.0 nM 6.56 Inhibition of IKK-epsilon (unknown origin) using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as... 24462666
Aurora kinase B IC50 = 5920.0 nM 5.23 Inhibition of aurora B (unknown origin) 24462666

Literature References

PubMed DOI Target Context # Activities
24462666 10.1016/j.bmcl.2013.12.123 Proto-oncogene tyrosine-protein kinase receptor Ret 3
24462666 10.1016/j.bmcl.2013.12.123 Serine/threonine-protein kinase TBK1 3
24462666 10.1016/j.bmcl.2013.12.123 Epidermal growth factor receptor 2
24462666 10.1016/j.bmcl.2013.12.123 Fibroblast growth factor receptor 1 2
24462666 10.1016/j.bmcl.2013.12.123 Proto-oncogene tyrosine-protein kinase Src 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 Tyrosine-protein kinase Lck 2
24462666 10.1016/j.bmcl.2013.12.123 Insulin receptor 2
24462666 10.1016/j.bmcl.2013.12.123 Protein-tyrosine kinase 6 1
24462666 10.1016/j.bmcl.2013.12.123 Serine/threonine-protein kinase PLK1 1
24462666 10.1016/j.bmcl.2013.12.123 Mitogen-activated protein kinase 14 1
24462666 10.1016/j.bmcl.2013.12.123 Rho-associated protein kinase 2 1
24462666 10.1016/j.bmcl.2013.12.123 Fibroblast growth factor receptor 4 1
24462666 10.1016/j.bmcl.2013.12.123 Tyrosine-protein kinase ABL1 1
24462666 10.1016/j.bmcl.2013.12.123 Tyrosine-protein kinase BTK 1
24462666 10.1016/j.bmcl.2013.12.123 Tyrosine-protein kinase receptor TYRO3 1
24462666 10.1016/j.bmcl.2013.12.123 Rho-associated protein kinase 1 1
24462666 10.1016/j.bmcl.2013.12.123 Serine/threonine-protein kinase 4 1
24462666 10.1016/j.bmcl.2013.12.123 RAC-alpha serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine