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BDBM363689 US10640534, Compound 176::US10682352, Compound AG120::US10717764, Compound 176::US9850277, Compound 176

SMILES: Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N

InChI Key: InChIKey=WIJZXSAJMHAVGX-DHLKQENFSA-N

Data: 18 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 18 hits for monomerid = 363689   
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
IDH1 R132C


(Homo sapiens (Human))
BDBM363689
PNG
(US10640534, Compound 176 | US10682352, Compound AG...)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
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AGIOS PHARMACEUTICALS, INC.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...


US Patent US9850277 (2017)


BindingDB Entry DOI: 10.7270/Q24170CS
More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))
BDBM363689
PNG
(US10640534, Compound 176 | US10682352, Compound AG...)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent




US Patent US11021515 (2021)

More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM363689
PNG
(US10640534, Compound 176 | US10682352, Compound AG...)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
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Shanghai Haihe Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production


Bioorg Med Chem Lett 27: 5262-5266 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.029
BindingDB Entry DOI: 10.7270/Q2QJ7KVJ
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM363689
PNG
(US10640534, Compound 176 | US10682352, Compound AG...)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
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Shanghai Haihe Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin)


Bioorg Med Chem Lett 27: 5262-5266 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.029
BindingDB Entry DOI: 10.7270/Q2QJ7KVJ
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM363689
PNG
(US10640534, Compound 176 | US10682352, Compound AG...)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
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SHANGHAI HAIHE PHARMACEUTICAL CO., LTD.; SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
Measurements were performed in a reaction volume of 15 uL using 384-well assay plates. Kinase enzyme, inhibitor, ATP and 1 uM peptide substrate were ...


US Patent US10682352 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM363689
PNG
(US10640534, Compound 176 | US10682352, Compound AG...)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...


US Patent US10640534 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))
BDBM363689
PNG
(US10640534, Compound 176 | US10682352, Compound AG...)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...


US Patent US10640534 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))
BDBM363689
PNG
(US10640534, Compound 176 | US10682352, Compound AG...)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...


US Patent US10717764 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM363689
PNG
(US10640534, Compound 176 | US10682352, Compound AG...)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...


US Patent US10717764 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM363689
PNG
(US10640534, Compound 176 | US10682352, Compound AG...)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...


US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))
BDBM363689
PNG
(US10640534, Compound 176 | US10682352, Compound AG...)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...


US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM363689
PNG
(US10640534, Compound 176 | US10682352, Compound AG...)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-HG production incubated with compound for 48 hrs by D2HG assay kit b...


Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111694
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM363689
PNG
(US10640534, Compound 176 | US10682352, Compound AG...)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumptio...


Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111694
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM363689
PNG
(US10640534, Compound 176 | US10682352, Compound AG...)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His8-tagged IDH1 R132C mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumptio...


Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111694
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM363689
PNG
(US10640534, Compound 176 | US10682352, Compound AG...)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...


US Patent US11021515 (2021)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))
BDBM363689
PNG
(US10640534, Compound 176 | US10682352, Compound AG...)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent




US Patent US11021515 (2021)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM363689
PNG
(US10640534, Compound 176 | US10682352, Compound AG...)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...


US Patent US11021515 (2021)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM363689
PNG
(US10640534, Compound 176 | US10682352, Compound AG...)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
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n/an/a<500n/an/an/an/an/an/a



AGIOS PHARMACEUTICALS, INC.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...


US Patent US9850277 (2017)


BindingDB Entry DOI: 10.7270/Q24170CS
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Ligand-Target Pair