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Compound Detail

CHEMBL2011936

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COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(Br)cnc3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2011936
Phase Preclinical
Structure Type MOL
InChI Key JUWVGQDRIAVTIK-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

472.4
MW (Da)
4.50
ALogP
5
HBA
3
HBD
91.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26BrN5O2
MW 472.39
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.09

Activity Summary

IC50 9 meas. best 8.1
EC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase TBK1
CHEMBL5408
 EC50 8.1 8.1 8.0 1
Serine/threonine-protein kinase TBK1
CHEMBL5408
 IC50 8.1 8.0333 8.0 3
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
CHEMBL3529
 IC50 7.12 7.12 76.0 2
Aurora kinase B
CHEMBL2185
 IC50 7.03 7.03 93.0 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 5.55 5.55 2790.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase TBK1 EC50 = 8.0 nM 8.1 Inhibition of TBK1-mediated NFkappaB activation expressed in ds-RNA activated HE... 22305584
Serine/threonine-protein kinase TBK1 IC50 = 8.0 nM 8.1 Inhibition of TBK1 in HEK293 cells after 4.5 hrs by ISRE-luciferase reporter gen... 24462666
Serine/threonine-protein kinase TBK1 IC50 = 10.0 nM 8.0 Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by mi... 22305584
Serine/threonine-protein kinase TBK1 IC50 = 10.0 nM 8.0 Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as sub... 24462666
Inhibitor of nuclear factor kappa-B kinase subunit epsilon IC50 = 76.0 nM 7.12 Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by micr... 22305584
Inhibitor of nuclear factor kappa-B kinase subunit epsilon IC50 = 76.0 nM 7.12 Inhibition of IKK-epsilon (unknown origin) using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as... 24462666
Aurora kinase B IC50 = 93.0 nM 7.03 Inhibition of Aurora B kinase 22305584
Aurora kinase B IC50 = 93.0 nM 7.03 Inhibition of aurora B (unknown origin) 24462666
Cyclin-dependent kinase 2 IC50 = 2790.0 nM 5.55 Inhibition of CDK2 22305584
Cyclin-dependent kinase 2 IC50 = 2790.0 nM 5.55 Inhibition of CDK2 (unknown origin) 24462666

Literature References

PubMed DOI Target Context # Activities
22305584 10.1016/j.bmcl.2012.01.018 Serine/threonine-protein kinase TBK1 2
24462666 10.1016/j.bmcl.2013.12.123 Serine/threonine-protein kinase TBK1 2
22305584 10.1016/j.bmcl.2012.01.018 Inhibitor of nuclear factor kappa-B kinase subunit epsilon 1
22305584 10.1016/j.bmcl.2012.01.018 Aurora kinase B 1
22305584 10.1016/j.bmcl.2012.01.018 Cyclin-dependent kinase 2 1
24462666 10.1016/j.bmcl.2013.12.123 Cyclin-dependent kinase 2 1
24462666 10.1016/j.bmcl.2013.12.123 Aurora kinase B 1
24462666 10.1016/j.bmcl.2013.12.123 Inhibitor of nuclear factor kappa-B kinase subunit epsilon 1
24462666 10.1016/j.bmcl.2013.12.123 Unchecked 1

Data from ChEMBL 36 via Core Engine