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Compile Data Set for Download or QSAR

Found 50 hits Enz. Inhib. hit(s) with all data for entry = 50044991   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040805
PNG
(CHEMBL3361255)
Show SMILES NC(=O)[C@@H](O)C[C@H]1CCc2sc3ncnc(O[C@H]4CC[C@@H](CC4)N4CCOCC4)c3c12 |r,wU:20.23,wD:17.16,6.5,3.3,(47.71,-11.7,;46.68,-10.55,;45.18,-10.87,;47.17,-9.09,;48.67,-8.78,;46.14,-7.95,;46.62,-6.48,;48.09,-6.01,;48.1,-4.47,;46.63,-3.99,;45.72,-2.74,;44.25,-3.22,;42.92,-2.45,;41.59,-3.22,;41.59,-4.77,;42.92,-5.54,;42.92,-7.07,;41.59,-7.84,;40.25,-7.07,;38.92,-7.84,;38.92,-9.37,;40.25,-10.15,;41.59,-9.38,;37.58,-10.14,;36.25,-9.35,;34.92,-10.11,;34.91,-11.65,;36.23,-12.43,;37.58,-11.66,;44.25,-4.77,;45.72,-5.23,)|
Show InChI InChI=1/C22H30N4O4S/c23-20(28)16(27)11-13-1-6-17-18(13)19-21(24-12-25-22(19)31-17)30-15-4-2-14(3-5-15)26-7-9-29-10-8-26/h12-16,27H,1-11H2,(H2,23,28)/t13-,14-,15-,16+/s2
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1n/an/an/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids) assessed as reduction in phosphorylated substrates by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040726
PNG
(CHEMBL1236126)
Show SMILES CC(C)(C)C(=O)Oc1ccc2n(CCCO)c(NC(=O)c3cccc(c3)[N+]([O-])=O)nc2c1
Show InChI InChI=1S/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28)
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1.20n/an/an/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040806
PNG
(CHEMBL3361254)
Show SMILES NC(=O)C[C@H]1CCc2sc3ncnc(O[C@H]4CC[C@@H](CC4)N4CCOCC4)c3c12 |r,wU:18.21,wD:15.14,4.3,(33.74,-8.14,;32.23,-8.45,;31.75,-9.91,;31.21,-7.3,;31.69,-5.84,;33.16,-5.37,;33.17,-3.83,;31.7,-3.35,;30.79,-2.1,;29.32,-2.58,;27.99,-1.82,;26.66,-2.58,;26.66,-4.13,;27.99,-4.9,;27.99,-6.43,;26.66,-7.2,;25.33,-6.43,;24,-7.19,;23.99,-8.73,;25.32,-9.5,;26.66,-8.74,;22.66,-9.49,;21.33,-8.71,;20,-9.47,;19.98,-11,;21.31,-11.78,;22.65,-11.02,;29.32,-4.13,;30.79,-4.59,)|
Show InChI InChI=1/C21H28N4O3S/c22-17(26)11-13-1-6-16-18(13)19-20(23-12-24-21(19)29-16)28-15-4-2-14(3-5-15)25-7-9-27-10-8-25/h12-15H,1-11H2,(H2,22,26)/t13-,14-,15-/s2
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7.5n/an/an/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids) assessed as reduction in phosphorylated substrates by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040807
PNG
(CHEMBL3361252)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)Nc1ncnc2sc3CCCc3c12 |r,wU:3.2,wD:6.9,(1.33,-8.58,;2.65,-9.36,;2.65,-10.89,;3.99,-8.59,;3.99,-7.05,;5.32,-6.29,;6.66,-7.06,;6.66,-8.6,;5.32,-9.36,;7.99,-6.29,;7.99,-4.76,;6.66,-3.99,;6.66,-2.45,;7.98,-1.68,;9.32,-2.44,;10.79,-1.96,;11.7,-3.21,;13.16,-3.69,;13.15,-5.23,;11.69,-5.7,;10.79,-4.45,;9.32,-3.99,)|
Show InChI InChI=1/C17H24N4S/c1-21(2)12-8-6-11(7-9-12)20-16-15-13-4-3-5-14(13)22-17(15)19-10-18-16/h10-12H,3-9H2,1-2H3,(H,18,19,20)/t11-,12-
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50n/an/an/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids) assessed as reduction in phosphorylated substrates by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040792
PNG
(CHEMBL3353195 | US9546153, ex. 510)
Show SMILES CNC(=O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnc(Nc2ccc3ncsc3n2)cc1NC1CCOCC1 |r,wU:4.3,wD:7.10,(22.85,-1.69,;24.18,-2.47,;25.52,-1.7,;25.52,-.16,;26.85,-2.47,;28.19,-1.71,;29.51,-2.48,;29.51,-4.03,;28.18,-4.79,;26.85,-4.02,;30.84,-4.8,;32.18,-4.03,;32.18,-2.49,;33.51,-4.8,;33.51,-6.34,;34.84,-7.11,;36.18,-6.34,;37.51,-7.11,;38.85,-6.34,;38.84,-4.8,;40.16,-4.03,;41.5,-4.79,;42.97,-4.31,;43.88,-5.56,;42.98,-6.81,;41.5,-6.34,;40.18,-7.11,;36.17,-4.79,;34.84,-4.03,;34.83,-2.49,;36.17,-1.71,;37.51,-2.49,;38.83,-1.72,;38.84,-.18,;37.5,.59,;36.16,-.18,)|
Show InChI InChI=1/C25H31N7O3S/c1-26-23(33)15-2-4-16(5-3-15)30-24(34)18-13-27-22(12-20(18)29-17-8-10-35-11-9-17)31-21-7-6-19-25(32-21)36-14-28-19/h6-7,12-17H,2-5,8-11H2,1H3,(H,26,33)(H,30,34)(H2,27,29,31,32)/t15-,16-
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n/an/a 0.00150n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040790
PNG
(CHEMBL3353197 | US10227340, Example 27 | US9242975...)
Show SMILES CNC(=O)c1nc(sc1C)-c1cnc(Nc2ccc3ncsc3c2)cc1NC(C)C
Show InChI InChI=1S/C21H22N6OS2/c1-11(2)25-16-8-18(26-13-5-6-15-17(7-13)29-10-24-15)23-9-14(16)21-27-19(12(3)30-21)20(28)22-4/h5-11H,1-4H3,(H,22,28)(H2,23,25,26)
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n/an/a 0.00180n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040791
PNG
(CHEMBL3353196)
Show SMILES CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1-c1nnc(s1)C(=O)N1CC[C@H](O)C1 |r|
Show InChI InChI=1/C22H23N7O2S2/c1-12(2)25-17-8-19(26-13-3-4-16-18(7-13)32-11-24-16)23-9-15(17)20-27-28-21(33-20)22(31)29-6-5-14(30)10-29/h3-4,7-9,11-12,14,30H,5-6,10H2,1-2H3,(H2,23,25,26)/t14-/s2
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n/an/a 0.00280n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040793
PNG
(CHEMBL3352825 | US9546153, ex. 79)
Show SMILES CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3cnccc3n2)cc1NC1CC1 |r|
Show InChI InChI=1/C22H25FN6O2/c1-22(2,31)18(23)12-26-21(30)15-11-25-20(9-17(15)27-14-4-5-14)29-19-6-3-13-10-24-8-7-16(13)28-19/h3,6-11,14,18,31H,4-5,12H2,1-2H3,(H,26,30)(H2,25,27,28,29)/t18-/s2
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n/an/a 0.00560n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040872
PNG
(CHEMBL3353189)
Show SMILES Cl.Cn1cc(NC(=O)c2coc(n2)-c2ccnc(NCC(F)(F)F)c2)c(n1)C(N)=O
Show InChI InChI=1S/C16H14F3N7O3/c1-26-5-9(12(25-26)13(20)27)23-14(28)10-6-29-15(24-10)8-2-3-21-11(4-8)22-7-16(17,18)19/h2-6H,7H2,1H3,(H2,20,27)(H,21,22)(H,23,28)
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n/an/a 0.240n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040788
PNG
(CHEMBL3353199)
Show SMILES Cl.Cc1cc(Nc2ncc(-c3nc4ccccc4s3)c(NC3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1 |r|
Show InChI InChI=1/C24H26N6O3S/c1-12-7-15(8-13(2)26-12)27-24-25-10-16(23-29-17-5-3-4-6-19(17)34-23)22(30-24)28-18-9-14(11-31)20(32)21(18)33/h3-8,10,14,18,20-21,31-33H,9,11H2,1-2H3,(H2,25,26,27,28,30)/t14-,18?,20-,21+/s2
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n/an/a 0.320n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin) by fluorescence polarization based kinase assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040873
PNG
(CHEMBL3353188)
Show SMILES Cl.NC(=O)c1nn(cc1NC(=O)c1coc(n1)-c1ccnc(NCC(F)(F)F)c1)-c1cccnc1
Show InChI InChI=1S/C20H15F3N8O3.ClH/c21-20(22,23)10-27-15-6-11(3-5-26-15)19-29-14(9-34-19)18(33)28-13-8-31(30-16(13)17(24)32)12-2-1-4-25-7-12;/h1-9H,10H2,(H2,24,32)(H,26,27)(H,28,33);1H
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n/an/a 0.360n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040728
PNG
(CHEMBL3353219 | US9255110, 1)
Show SMILES NCC1CCN(CC1)c1ccc(Cl)cc1NC(=O)c1cnn2cc(O)cnc12
Show InChI InChI=1S/C19H21ClN6O2/c20-13-1-2-17(25-5-3-12(8-21)4-6-25)16(7-13)24-19(28)15-10-23-26-11-14(27)9-22-18(15)26/h1-2,7,9-12,27H,3-6,8,21H2,(H,24,28)
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n/an/a 1n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040797
PNG
(CHEMBL3353191 | US10023562, Example 14 | US9657009...)
Show SMILES CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(cc2Cl)C#N)cc1NC1CC1 |r|
Show InChI InChI=1/C20H22ClFN6O2/c1-20(2,30)16(22)10-26-19(29)13-9-24-17(6-15(13)27-12-3-4-12)28-18-14(21)5-11(7-23)8-25-18/h5-6,8-9,12,16,30H,3-4,10H2,1-2H3,(H,26,29)(H2,24,25,27,28)/t16-/s2
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n/an/a 1.80n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040798
PNG
(CHEMBL3353190 | US10023562, Example 12 | US9657009...)
Show SMILES CC(C)Nc1cc(Nc2ncc(cc2Cl)C#N)ncc1C(=O)NC[C@@H](F)C(C)(C)O |r|
Show InChI InChI=1/C20H24ClFN6O2/c1-11(2)27-15-6-17(28-18-14(21)5-12(7-23)8-25-18)24-9-13(15)19(29)26-10-16(22)20(3,4)30/h5-6,8-9,11,16,30H,10H2,1-4H3,(H,26,29)(H2,24,25,27,28)/t16-/s2
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n/an/a 1.90n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040868
PNG
(CHEMBL3353205)
Show SMILES N[C@H]1CCCC[C@H]1Nc1cccc2nc(sc12)-c1c(N[C@@H]2CCCNC2)nc([nH]c1=O)N1CCOCC1 |r|
Show InChI InChI=1/C26H36N8O2S/c27-17-6-1-2-7-18(17)30-19-8-3-9-20-22(19)37-25(31-20)21-23(29-16-5-4-10-28-15-16)32-26(33-24(21)35)34-11-13-36-14-12-34/h3,8-9,16-18,28,30H,1-2,4-7,10-15,27H2,(H2,29,32,33,35)/t16-,17+,18-/s2
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n/an/a 2n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040772
PNG
(CHEMBL3353201)
Show SMILES Cc1cc(Nc2ncc(-c3nc4ccccc4s3)c(NC3C[C@@H]([C@@H](O)[C@H]3O)C(C)(C)O)n2)cc(C)n1 |r|
Show InChI InChI=1/C26H30N6O3S/c1-13-9-15(10-14(2)28-13)29-25-27-12-16(24-31-18-7-5-6-8-20(18)36-24)23(32-25)30-19-11-17(26(3,4)35)21(33)22(19)34/h5-10,12,17,19,21-22,33-35H,11H2,1-4H3,(H2,27,28,29,30,32)/t17-,19?,21+,22-/s2
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n/an/a 2.20n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin) by fluorescence polarization based kinase assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040786
PNG
(CHEMBL3353200)
Show SMILES Cl.CN1CCN(CC1)c1cccc(Nc2ncc(-c3nc4ccccc4s3)c(NC3C[C@H](CO)[C@@H](O)[C@H]3O)n2)c1 |r|
Show InChI InChI=1/C28H33N7O3S/c1-34-9-11-35(12-10-34)19-6-4-5-18(14-19)30-28-29-15-20(27-32-21-7-2-3-8-23(21)39-27)26(33-28)31-22-13-17(16-36)24(37)25(22)38/h2-8,14-15,17,22,24-25,36-38H,9-13,16H2,1H3,(H2,29,30,31,33)/t17-,22?,24-,25+/s2
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n/an/a 2.60n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin) by fluorescence polarization based kinase assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040795
PNG
(CHEMBL3353193 | US10023562, Example 123 | US965700...)
Show SMILES CC(C)Nc1cc(Nc2ncc(Cl)cc2F)ncc1C(=O)NC[C@@H](F)C(C)(C)O |r|
Show InChI InChI=1/C19H24ClF2N5O2/c1-10(2)26-14-6-16(27-17-13(21)5-11(20)7-24-17)23-8-12(14)18(28)25-9-15(22)19(3,4)29/h5-8,10,15,29H,9H2,1-4H3,(H,25,28)(H2,23,24,26,27)/t15-/s2
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n/an/a 3.5n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040796
PNG
(CHEMBL3353192 | US10023562, Example 85 | US9657009...)
Show SMILES CC(C)Nc1cc(Nc2ncc(cc2C)C#N)ncc1C(=O)NC[C@@H](F)C(C)(C)O |r|
Show InChI InChI=1/C21H27FN6O2/c1-12(2)27-16-7-18(28-19-13(3)6-14(8-23)9-25-19)24-10-15(16)20(29)26-11-17(22)21(4,5)30/h6-7,9-10,12,17,30H,11H2,1-5H3,(H,26,29)(H2,24,25,27,28)/t17-/s2
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n/an/a 3.60n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040794
PNG
(CHEMBL3353194 | US9657009, 22)
Show SMILES CC(C)Nc1cc(Nc2ncc(cn2)C#N)ncc1C(=O)NC[C@@H](F)C(C)(C)O |r|
Show InChI InChI=1/C19H24FN7O2/c1-11(2)26-14-5-16(27-18-24-7-12(6-21)8-25-18)22-9-13(14)17(28)23-10-15(20)19(3,4)29/h5,7-9,11,15,29H,10H2,1-4H3,(H,23,28)(H2,22,24,25,26,27)/t15-/s2
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n/an/a 5.30n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040871
PNG
(CHEMBL3353202 | US9221809, 138)
Show SMILES O=c1[nH]c(nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1)N1CCN(CC1)c1cccnc1 |r|
Show InChI InChI=1/C25H28N8OS/c34-23-21(24-29-19-7-1-2-8-20(19)35-24)22(28-17-5-3-9-26-15-17)30-25(31-23)33-13-11-32(12-14-33)18-6-4-10-27-16-18/h1-2,4,6-8,10,16-17,26H,3,5,9,11-15H2,(H2,28,30,31,34)/t17-/s2
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n/an/a 6n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040727
PNG
(CHEMBL3353220 | US9255110, 7)
Show SMILES COc1cc2ncccc2cc1NC(=O)c1csc2cnc(nc12)N(C)CCN
Show InChI InChI=1S/C20H20N6O2S/c1-26(7-5-21)20-23-10-17-18(25-20)13(11-29-17)19(27)24-15-8-12-4-3-6-22-14(12)9-16(15)28-2/h3-4,6,8-11H,5,7,21H2,1-2H3,(H,24,27)
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n/an/a 8n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040870
PNG
(CHEMBL3353203 | US9221809, 213)
Show SMILES F[C@H]1CCNC[C@@H]1Nc1nc([nH]c(=O)c1-c1nc2ccccc2s1)N1CCOCC1 |r|
Show InChI InChI=1/C20H23FN6O2S/c21-12-5-6-22-11-14(12)23-17-16(19-24-13-3-1-2-4-15(13)30-19)18(28)26-20(25-17)27-7-9-29-10-8-27/h1-4,12,14,22H,5-11H2,(H2,23,25,26,28)/t12-,14-/s2
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n/an/a 14n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040869
PNG
(CHEMBL3353204)
Show SMILES NCCNc1cccc2nc(sc12)-c1c(N[C@@H]2CCCNC2)nc([nH]c1=O)N1CCOCC1 |r|
Show InChI InChI=1/C22H30N8O2S/c23-6-8-25-15-4-1-5-16-18(15)33-21(27-16)17-19(26-14-3-2-7-24-13-14)28-22(29-20(17)31)30-9-11-32-12-10-30/h1,4-5,14,24-25H,2-3,6-13,23H2,(H2,26,28,29,31)/t14-/s2
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n/an/a 16n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040874
PNG
(CHEMBL3353187)
Show SMILES Cl.Cc1cc(ccn1)-c1nc(co1)C(=O)Nc1cn(nc1C(N)=O)C1CCOCC1
Show InChI InChI=1S/C19H20N6O4/c1-11-8-12(2-5-21-11)19-23-15(10-29-19)18(27)22-14-9-25(24-16(14)17(20)26)13-3-6-28-7-4-13/h2,5,8-10,13H,3-4,6-7H2,1H3,(H2,20,26)(H,22,27)
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n/an/a 21n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040867
PNG
(CHEMBL3353206 | US9586948, Example 25)
Show SMILES Cn1cc(cn1)-c1cccc(n1)C(=O)Nc1cn(C)nc1C(N)=O
Show InChI InChI=1S/C15H15N7O2/c1-21-7-9(6-17-21)10-4-3-5-11(18-10)15(24)19-12-8-22(2)20-13(12)14(16)23/h3-8H,1-2H3,(H2,16,23)(H,19,24)
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n/an/a 32n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040789
PNG
(CHEMBL3353198)
Show SMILES Nc1ccc(cn1)-c1cccc(n1)C(=O)Nc1ccc2nc(sc2c1)N1CCOCC1
Show InChI InChI=1S/C22H20N6O2S/c23-20-7-4-14(13-24-20)16-2-1-3-18(26-16)21(29)25-15-5-6-17-19(12-15)31-22(27-17)28-8-10-30-11-9-28/h1-7,12-13H,8-11H2,(H2,23,24)(H,25,29)
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n/an/a<50n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin) by TR-FRET assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 1


(Homo sapiens (Human))
BDBM50040728
PNG
(CHEMBL3353219 | US9255110, 1)
Show SMILES NCC1CCN(CC1)c1ccc(Cl)cc1NC(=O)c1cnn2cc(O)cnc12
Show InChI InChI=1S/C19H21ClN6O2/c20-13-1-2-17(25-5-3-12(8-21)4-6-25)16(7-13)24-19(28)15-10-23-26-11-14(27)9-22-18(15)26/h1-2,7,9-12,27H,3-6,8,21H2,(H,24,28)
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n/an/a 55n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK1 (unknown origin)


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040866
PNG
(CHEMBL3353207 | US9169260, 322)
Show SMILES Cc1ccc(nc1)-n1nc(cc1NC(=O)c1cnn2cccnc12)N1CCN(CC1)C1CCCCCC1
Show InChI InChI=1S/C27H33N9O/c1-20-9-10-23(29-18-20)36-24(31-27(37)22-19-30-35-12-6-11-28-26(22)35)17-25(32-36)34-15-13-33(14-16-34)21-7-4-2-3-5-8-21/h6,9-12,17-19,21H,2-5,7-8,13-16H2,1H3,(H,31,37)
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n/an/a<100n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040856
PNG
(CHEMBL3353208 | US9169260, 321)
Show SMILES Cc1ccc(nc1)-n1nc(cc1NC(=O)c1cnn2cccnc12)N1CCN(CC1)C1CCOCC1
Show InChI InChI=1S/C25H29N9O2/c1-18-3-4-21(27-16-18)34-22(29-25(35)20-17-28-33-8-2-7-26-24(20)33)15-23(30-34)32-11-9-31(10-12-32)19-5-13-36-14-6-19/h2-4,7-8,15-17,19H,5-6,9-14H2,1H3,(H,29,35)
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n/an/a<100n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040809
PNG
(CHEMBL3353209 | US9169260, 320)
Show SMILES Cc1ccc(nc1)-n1nc(cc1NC(=O)c1cnn2cccnc12)N1CCN(CC1)C1CCC1
Show InChI InChI=1S/C24H27N9O/c1-17-6-7-20(26-15-17)33-21(28-24(34)19-16-27-32-9-3-8-25-23(19)32)14-22(29-33)31-12-10-30(11-13-31)18-4-2-5-18/h3,6-9,14-16,18H,2,4-5,10-13H2,1H3,(H,28,34)
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n/an/a<100n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040808
PNG
(CHEMBL3353210)
Show SMILES O=C(N1CCOCC1)c1ccc(cc1)-n1cc(nn1)-c1n[nH]c2ccccc12
Show InChI InChI=1S/C20H18N6O2/c27-20(25-9-11-28-12-10-25)14-5-7-15(8-6-14)26-13-18(22-24-26)19-16-3-1-2-4-17(16)21-23-19/h1-8,13H,9-12H2,(H,21,23)
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n/an/a 100n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040804
PNG
(CHEMBL3361256)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)Nc1ncnc2sc3ccccc3c12 |r,wU:3.2,wD:6.9,(53.46,-9.22,;54.79,-9.99,;54.79,-11.53,;56.12,-9.23,;56.13,-7.69,;57.46,-6.93,;58.79,-7.7,;58.79,-9.24,;57.46,-10,;60.13,-6.93,;60.12,-5.39,;58.79,-4.62,;58.8,-3.08,;60.12,-2.31,;61.45,-3.08,;62.93,-2.6,;63.84,-3.84,;65.37,-4,;66,-5.4,;65.09,-6.66,;63.55,-6.5,;62.93,-5.09,;61.45,-4.62,)|
Show InChI InChI=1/C18H22N4S/c1-22(2)13-9-7-12(8-10-13)21-17-16-14-5-3-4-6-15(14)23-18(16)20-11-19-17/h3-6,11-13H,7-10H2,1-2H3,(H,19,20,21)/t12-,13-
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n/an/a<100n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids) assessed as reduction in phosphorylated substrates by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040803
PNG
(CHEMBL3361257)
Show SMILES C1CN(CCO1)[C@H]1CC[C@@H](CC1)Nc1ncnc2sc3ccccc3c12 |r,wU:6.6,wD:9.13,(1.79,-21.14,;3.12,-20.38,;4.45,-21.16,;4.45,-22.69,;3.11,-23.45,;1.78,-22.67,;5.79,-20.4,;5.8,-18.86,;7.12,-18.1,;8.46,-18.87,;8.46,-20.41,;7.12,-21.17,;9.79,-18.1,;9.79,-16.56,;8.46,-15.8,;8.46,-14.25,;9.79,-13.48,;11.12,-14.25,;12.59,-13.77,;13.5,-15.01,;15.03,-15.17,;15.66,-16.58,;14.75,-17.83,;13.22,-17.67,;12.59,-16.26,;11.12,-15.8,)|
Show InChI InChI=1/C20H24N4OS/c1-2-4-17-16(3-1)18-19(21-13-22-20(18)26-17)23-14-5-7-15(8-6-14)24-9-11-25-12-10-24/h1-4,13-15H,5-12H2,(H,21,22,23)/t14-,15-
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n/an/a<100n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids) assessed as reduction in phosphorylated substrates by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040802
PNG
(CHEMBL3361258)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)Nc1ncnc2sc3ccc(cc3c12)C(N)=O |r,wU:3.2,wD:6.9,(14.07,-21.04,;15.39,-21.82,;15.39,-23.35,;16.73,-21.05,;16.74,-19.52,;18.06,-18.75,;19.4,-19.52,;19.4,-21.06,;18.06,-21.83,;20.73,-18.75,;20.73,-17.22,;19.4,-16.45,;19.4,-14.91,;20.72,-14.14,;22.06,-14.9,;23.53,-14.42,;24.44,-15.67,;25.97,-15.82,;26.6,-17.23,;25.69,-18.49,;24.16,-18.32,;23.53,-16.91,;22.06,-16.45,;26.32,-19.89,;27.85,-20.05,;25.42,-21.14,)|
Show InChI InChI=1/C19H23N5OS/c1-24(2)13-6-4-12(5-7-13)23-18-16-14-9-11(17(20)25)3-8-15(14)26-19(16)22-10-21-18/h3,8-10,12-13H,4-7H2,1-2H3,(H2,20,25)(H,21,22,23)/t12-,13-
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Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids) assessed as reduction in phosphorylated substrates by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040801
PNG
(CHEMBL3353184)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)Nc1ncnc2[nH]cc(C#N)c12 |r,wU:3.2,wD:6.9,(29.49,-21.24,;30.82,-22.02,;30.82,-23.56,;32.16,-21.25,;32.17,-19.71,;33.5,-18.95,;34.83,-19.72,;34.83,-21.26,;33.49,-22.03,;36.17,-18.95,;36.17,-17.41,;34.83,-16.64,;34.83,-15.1,;36.16,-14.33,;37.5,-15.09,;38.97,-14.61,;39.88,-15.86,;38.97,-17.11,;39.46,-18.57,;39.94,-20.03,;37.5,-16.64,)|
Show InChI InChI=1/C15H20N6/c1-21(2)12-5-3-11(4-6-12)20-15-13-10(7-16)8-17-14(13)18-9-19-15/h8-9,11-12H,3-6H2,1-2H3,(H2,17,18,19,20)/t11-,12-
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Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids) assessed as reduction in phosphorylated substrates by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040800
PNG
(CHEMBL3353185)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)Nc1ncnc2[nH]cc(F)c12 |r,wU:3.2,wD:6.9,(43.41,-21.28,;44.74,-22.06,;44.74,-23.59,;46.08,-21.29,;46.09,-19.75,;47.41,-18.99,;48.75,-19.76,;48.75,-21.3,;47.41,-22.06,;50.08,-18.99,;50.08,-17.45,;48.75,-16.68,;48.75,-15.14,;50.08,-14.37,;51.41,-15.13,;52.89,-14.65,;53.8,-15.9,;52.89,-17.15,;53.37,-18.61,;51.41,-16.68,)|
Show InChI InChI=1/C14H20FN5/c1-20(2)10-5-3-9(4-6-10)19-14-12-11(15)7-16-13(12)17-8-18-14/h7-10H,3-6H2,1-2H3,(H2,16,17,18,19)/t9-,10-
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Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids) assessed as reduction in phosphorylated substrates by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 1


(Homo sapiens (Human))
BDBM50040744
PNG
(CHEMBL3353213)
Show SMILES OCc1ccc2nc(NC(=O)c3cccc(Cn4nc(ccc4=O)-c4cccnc4)c3)[nH]c2c1
Show InChI InChI=1S/C25H20N6O3/c32-15-17-6-7-21-22(12-17)28-25(27-21)29-24(34)18-4-1-3-16(11-18)14-31-23(33)9-8-20(30-31)19-5-2-10-26-13-19/h1-13,32H,14-15H2,(H2,27,28,29,34)
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Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK1 (unknown origin) by radiochemical assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 1


(Homo sapiens (Human))
BDBM50040734
PNG
(CHEMBL3353214)
Show SMILES CN(C)C(=O)Cc1ccc2nc(NC(=O)c3cccc(Cn4nc(ccc4=O)-c4cccnc4)c3)[nH]c2c1
Show InChI InChI=1S/C28H25N7O3/c1-34(2)26(37)15-18-8-9-23-24(14-18)31-28(30-23)32-27(38)20-6-3-5-19(13-20)17-35-25(36)11-10-22(33-35)21-7-4-12-29-16-21/h3-14,16H,15,17H2,1-2H3,(H2,30,31,32,38)
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n/an/a<100n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK1 (unknown origin) by radiochemical assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 1


(Homo sapiens (Human))
BDBM50040733
PNG
(CHEMBL3353215 | US10064861, Compound 20)
Show SMILES Oc1ccc-2cc1Cn1c(NC(=O)c3cccc(Cn4nc-2ccc4=O)c3)nc2ccccc12
Show InChI InChI=1/C26H19N5O3/c32-23-10-8-17-13-19(23)15-30-22-7-2-1-6-21(22)27-26(30)28-25(34)18-5-3-4-16(12-18)14-31-24(33)11-9-20(17)29-31/h1-13,32H,14-15H2,(H,27,28,34)
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Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK1 (unknown origin) by radiochemical assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 1


(Homo sapiens (Human))
BDBM50040732
PNG
(CHEMBL3353216 | US10064861, Compound 14)
Show SMILES O=C1Nc2nc3ccccc3n2CCn2cc(cn2)-c2ccc(=O)n(Cc3cccc1c3)n2
Show InChI InChI=1/C24H19N7O2/c32-22-9-8-19-18-13-25-29(15-18)10-11-30-21-7-2-1-6-20(21)26-24(30)27-23(33)17-5-3-4-16(12-17)14-31(22)28-19/h1-9,12-13,15H,10-11,14H2,(H,26,27,33)
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Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK1 (unknown origin) by radiochemical assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040744
PNG
(CHEMBL3353213)
Show SMILES OCc1ccc2nc(NC(=O)c3cccc(Cn4nc(ccc4=O)-c4cccnc4)c3)[nH]c2c1
Show InChI InChI=1S/C25H20N6O3/c32-15-17-6-7-21-22(12-17)28-25(27-21)29-24(34)18-4-1-3-16(11-18)14-31-23(33)9-8-20(30-31)19-5-2-10-26-13-19/h1-13,32H,14-15H2,(H2,27,28,29,34)
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n/an/a<100n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin) by radiochemical assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040734
PNG
(CHEMBL3353214)
Show SMILES CN(C)C(=O)Cc1ccc2nc(NC(=O)c3cccc(Cn4nc(ccc4=O)-c4cccnc4)c3)[nH]c2c1
Show InChI InChI=1S/C28H25N7O3/c1-34(2)26(37)15-18-8-9-23-24(14-18)31-28(30-23)32-27(38)20-6-3-5-19(13-20)17-35-25(36)11-10-22(33-35)21-7-4-12-29-16-21/h3-14,16H,15,17H2,1-2H3,(H2,30,31,32,38)
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n/an/a<100n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin) by radiochemical assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040733
PNG
(CHEMBL3353215 | US10064861, Compound 20)
Show SMILES Oc1ccc-2cc1Cn1c(NC(=O)c3cccc(Cn4nc-2ccc4=O)c3)nc2ccccc12
Show InChI InChI=1/C26H19N5O3/c32-23-10-8-17-13-19(23)15-30-22-7-2-1-6-21(22)27-26(30)28-25(34)18-5-3-4-16(12-18)14-31-24(33)11-9-20(17)29-31/h1-13,32H,14-15H2,(H,27,28,34)
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Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin) by radiochemical assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040732
PNG
(CHEMBL3353216 | US10064861, Compound 14)
Show SMILES O=C1Nc2nc3ccccc3n2CCn2cc(cn2)-c2ccc(=O)n(Cc3cccc1c3)n2
Show InChI InChI=1/C24H19N7O2/c32-22-9-8-19-18-13-25-29(15-18)10-11-30-21-7-2-1-6-20(21)26-24(30)27-23(33)17-5-3-4-16(12-17)14-31(22)28-19/h1-9,12-13,15H,10-11,14H2,(H,26,27,33)
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Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin) by radiochemical assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040731
PNG
(CHEMBL3353211)
Show SMILES Cn1cc(cn1)-c1cccc(c1)-c1ncc(cn1)-c1cnn(c1)[C@@H]1CCCN(C1)S(C)(=O)=O |r|
Show InChI InChI=1/C23H25N7O2S/c1-28-14-20(12-26-28)17-5-3-6-18(9-17)23-24-10-19(11-25-23)21-13-27-30(15-21)22-7-4-8-29(16-22)33(2,31)32/h3,5-6,9-15,22H,4,7-8,16H2,1-2H3/t22-/s2
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Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK1 (unknown origin) assessed as reduction in biotin tagged phosphorylated peptide substrate1


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040730
PNG
(CHEMBL3353212)
Show SMILES CC(=O)N1CCC[C@H](C1)n1cc(cn1)-c1cnc(nc1)-c1cccc(c1)-c1cnn(C)c1 |r|
Show InChI InChI=1/C24H25N7O/c1-17(32)30-8-4-7-23(16-30)31-15-22(13-28-31)20-10-25-24(26-11-20)19-6-3-5-18(9-19)21-12-27-29(2)14-21/h3,5-6,9-15,23H,4,7-8,16H2,1-2H3/t23-/s2
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Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK1 (unknown origin) assessed as reduction in biotin tagged phosphorylated peptide substrate1


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040799
PNG
(CHEMBL3353186)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccccc2)nc2[nH]ccc12 |r,wU:3.2,wD:6.9,(56.02,-20.97,;57.35,-21.74,;57.35,-23.28,;58.69,-20.98,;58.69,-19.44,;60.02,-18.68,;61.36,-19.45,;61.36,-20.98,;60.02,-21.75,;62.69,-18.68,;62.69,-17.14,;61.36,-16.37,;61.36,-14.83,;60.03,-14.06,;58.69,-14.83,;57.36,-14.05,;56.03,-14.82,;56.03,-16.36,;57.37,-17.13,;58.7,-16.36,;62.69,-14.06,;64.02,-14.82,;65.49,-14.34,;66.41,-15.59,;65.49,-16.84,;64.02,-16.37,)|
Show InChI InChI=1/C20H26N6/c1-26(2)16-10-8-15(9-11-16)22-19-17-12-13-21-18(17)24-20(25-19)23-14-6-4-3-5-7-14/h3-7,12-13,15-16H,8-11H2,1-2H3,(H3,21,22,23,24,25)/t15-,16-
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Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids) assessed as reduction in phosphorylated substrates by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50040727
PNG
(CHEMBL3353220 | US9255110, 7)
Show SMILES COc1cc2ncccc2cc1NC(=O)c1csc2cnc(nc12)N(C)CCN
Show InChI InChI=1S/C20H20N6O2S/c1-26(7-5-21)20-23-10-17-18(25-20)13(11-29-17)19(27)24-15-8-12-4-3-6-22-14(12)9-16(15)28-2/h3-4,6,8-11H,5,7,21H2,1-2H3,(H,24,27)
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Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of SYK (unknown origin)


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 1


(Homo sapiens (Human))
BDBM50040727
PNG
(CHEMBL3353220 | US9255110, 7)
Show SMILES COc1cc2ncccc2cc1NC(=O)c1csc2cnc(nc12)N(C)CCN
Show InChI InChI=1S/C20H20N6O2S/c1-26(7-5-21)20-23-10-17-18(25-20)13(11-29-17)19(27)24-15-8-12-4-3-6-22-14(12)9-16(15)28-2/h3-4,6,8-11H,5,7,21H2,1-2H3,(H,24,27)
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Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK1 (unknown origin)


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
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Ligand-Target Pair