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BDBM50246811 CHEMBL4063689

SMILES: CN(C)[C@H]1CC[C@@H](CC1)Nc1ncnc2[nH]cc(C)c12

InChI Key: InChIKey=ALLCDGFTBTXVRE-HAQNSBGRSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50246811   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50246811
PNG
(CHEMBL4063689)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)Nc1ncnc2[nH]cc(C)c12 |r,wU:6.9,wD:3.2,(14.98,-17.83,;13.65,-17.06,;13.66,-15.52,;12.32,-17.82,;10.98,-17.05,;9.64,-17.82,;9.65,-19.36,;10.98,-20.12,;12.31,-19.36,;8.32,-20.13,;8.32,-21.67,;9.66,-22.43,;9.66,-23.98,;8.33,-24.75,;6.99,-23.98,;5.53,-24.46,;4.61,-23.22,;5.51,-21.96,;5.03,-20.5,;6.99,-22.43,)|
Show InChI InChI=1S/C15H23N5/c1-10-8-16-14-13(10)15(18-9-17-14)19-11-4-6-12(7-5-11)20(2)3/h8-9,11-12H,4-7H2,1-3H3,(H2,16,17,18,19)/t11-,12-
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n/an/a 140n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated fo...


J Med Chem 60: 10071-10091 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01290
BindingDB Entry DOI: 10.7270/Q2T72KWX
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50246811
PNG
(CHEMBL4063689)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)Nc1ncnc2[nH]cc(C)c12 |r,wU:6.9,wD:3.2,(14.98,-17.83,;13.65,-17.06,;13.66,-15.52,;12.32,-17.82,;10.98,-17.05,;9.64,-17.82,;9.65,-19.36,;10.98,-20.12,;12.31,-19.36,;8.32,-20.13,;8.32,-21.67,;9.66,-22.43,;9.66,-23.98,;8.33,-24.75,;6.99,-23.98,;5.53,-24.46,;4.61,-23.22,;5.51,-21.96,;5.03,-20.5,;6.99,-22.43,)|
Show InChI InChI=1S/C15H23N5/c1-10-8-16-14-13(10)15(18-9-17-14)19-11-4-6-12(7-5-11)20(2)3/h8-9,11-12H,4-7H2,1-3H3,(H2,16,17,18,19)/t11-,12-
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrat...


Bioorg Med Chem 26: 913-924 (2018)


Article DOI: 10.1016/j.bmc.2018.01.008
BindingDB Entry DOI: 10.7270/Q2MW2KTQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50246811
PNG
(CHEMBL4063689)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)Nc1ncnc2[nH]cc(C)c12 |r,wU:6.9,wD:3.2,(14.98,-17.83,;13.65,-17.06,;13.66,-15.52,;12.32,-17.82,;10.98,-17.05,;9.64,-17.82,;9.65,-19.36,;10.98,-20.12,;12.31,-19.36,;8.32,-20.13,;8.32,-21.67,;9.66,-22.43,;9.66,-23.98,;8.33,-24.75,;6.99,-23.98,;5.53,-24.46,;4.61,-23.22,;5.51,-21.96,;5.03,-20.5,;6.99,-22.43,)|
Show InChI InChI=1S/C15H23N5/c1-10-8-16-14-13(10)15(18-9-17-14)19-11-4-6-12(7-5-11)20(2)3/h8-9,11-12H,4-7H2,1-3H3,(H2,16,17,18,19)/t11-,12-
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n/an/a 4.60n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrat...


Bioorg Med Chem 26: 913-924 (2018)


Article DOI: 10.1016/j.bmc.2018.01.008
BindingDB Entry DOI: 10.7270/Q2MW2KTQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50246811
PNG
(CHEMBL4063689)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)Nc1ncnc2[nH]cc(C)c12 |r,wU:6.9,wD:3.2,(14.98,-17.83,;13.65,-17.06,;13.66,-15.52,;12.32,-17.82,;10.98,-17.05,;9.64,-17.82,;9.65,-19.36,;10.98,-20.12,;12.31,-19.36,;8.32,-20.13,;8.32,-21.67,;9.66,-22.43,;9.66,-23.98,;8.33,-24.75,;6.99,-23.98,;5.53,-24.46,;4.61,-23.22,;5.51,-21.96,;5.03,-20.5,;6.99,-22.43,)|
Show InChI InChI=1S/C15H23N5/c1-10-8-16-14-13(10)15(18-9-17-14)19-11-4-6-12(7-5-11)20(2)3/h8-9,11-12H,4-7H2,1-3H3,(H2,16,17,18,19)/t11-,12-
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Reactome pathway
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrat...


J Med Chem 60: 10071-10091 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01290
BindingDB Entry DOI: 10.7270/Q2T72KWX
More data for this
Ligand-Target Pair