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BDBM50210167 CHEMBL3917405

SMILES: ONC(=O)CCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3

InChI Key: InChIKey=IYBYMTCQQMFOHB-AATRIKPKSA-N

Data: 11 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 11 hits for monomerid = 50210167   
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
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50210167
PNG
(CHEMBL3917405)
Show SMILES ONC(=O)CCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C29H34N4O5/c34-28(33-35)10-3-1-2-4-17-38-27-12-11-25-19-24(27)21-37-16-6-5-15-36-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19,35H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+
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n/an/a 10n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human JAK3 JH1 catalytic domain (I781 to S1124 residues) expressed in mammalian expression system by KINOMEScan assay


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (Human))
BDBM50210167
PNG
(CHEMBL3917405)
Show SMILES ONC(=O)CCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C29H34N4O5/c34-28(33-35)10-3-1-2-4-17-38-27-12-11-25-19-24(27)21-37-16-6-5-15-36-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19,35H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+
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n/an/a 930n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His-tagged HDAC11 (1 to 347 residues) expressed in baculovirus infected insect cells preincubated with enz...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50210167
PNG
(CHEMBL3917405)
Show SMILES ONC(=O)CCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C29H34N4O5/c34-28(33-35)10-3-1-2-4-17-38-27-12-11-25-19-24(27)21-37-16-6-5-15-36-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19,35H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+
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n/an/a 2.17E+3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) express...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50210167
PNG
(CHEMBL3917405)
Show SMILES ONC(=O)CCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C29H34N4O5/c34-28(33-35)10-3-1-2-4-17-38-27-12-11-25-19-24(27)21-37-16-6-5-15-36-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19,35H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+
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n/an/a 1.40n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]ATP addition measured after 120 mins by Hotspot assay


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50210167
PNG
(CHEMBL3917405)
Show SMILES ONC(=O)CCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C29H34N4O5/c34-28(33-35)10-3-1-2-4-17-38-27-12-11-25-19-24(27)21-37-16-6-5-15-36-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19,35H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+
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n/an/a 222n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in sf21 cells preincubated with enzyme fol...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50210167
PNG
(CHEMBL3917405)
Show SMILES ONC(=O)CCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C29H34N4O5/c34-28(33-35)10-3-1-2-4-17-38-27-12-11-25-19-24(27)21-37-16-6-5-15-36-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19,35H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+
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n/an/a 2.10n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in sf9 cells preincubated with enzyme followed...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50210167
PNG
(CHEMBL3917405)
Show SMILES ONC(=O)CCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C29H34N4O5/c34-28(33-35)10-3-1-2-4-17-38-27-12-11-25-19-24(27)21-37-16-6-5-15-36-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19,35H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+
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n/an/a 740n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal His-tagged HDAC8 (1 to 377 residues) expressed in insect cells preincubated with enzyme followed by fluoro...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50210167
PNG
(CHEMBL3917405)
Show SMILES ONC(=O)CCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C29H34N4O5/c34-28(33-35)10-3-1-2-4-17-38-27-12-11-25-19-24(27)21-37-16-6-5-15-36-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19,35H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+
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n/an/a 10n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system by KINOMEScan assay


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50210167
PNG
(CHEMBL3917405)
Show SMILES ONC(=O)CCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C29H34N4O5/c34-28(33-35)10-3-1-2-4-17-38-27-12-11-25-19-24(27)21-37-16-6-5-15-36-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19,35H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+
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n/an/a 10n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human TYK2 (V877 to C1187 residues) expressed in mammalian expression system by KINOMEScan assay


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50210167
PNG
(CHEMBL3917405)
Show SMILES ONC(=O)CCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C29H34N4O5/c34-28(33-35)10-3-1-2-4-17-38-27-12-11-25-19-24(27)21-37-16-6-5-15-36-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19,35H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+
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n/an/a 49n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant C-terminal GST-tagged HDAC2 (1 to 488 residues) expressed in insect cells preincubated with enzyme follow...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50210167
PNG
(CHEMBL3917405)
Show SMILES ONC(=O)CCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C29H34N4O5/c34-28(33-35)10-3-1-2-4-17-38-27-12-11-25-19-24(27)21-37-16-6-5-15-36-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19,35H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+
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n/an/a 80n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of HDAC10 (unknown origin) preincubated with enzyme followed by fluorogenic Arg-His-Lys-Lys(Ac)-AMC substrate addition measured after 2 hr...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair