BDBM250082 US9447106, 27b (peak 2)::US9556188, Compound 27a

SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1

InChI Key InChIKey=RNOAOAWBMHREKO-QFIPXVFZSA-N

Data  67 IC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 67 hits for monomerid = 250082   

TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
BeiGene, Ltd

US Patent
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 2nMT: 2°CAssay Description:Compounds disclosed herein were tested for inhibition of Btk kinase activity in an assay based on time-resolved fluorescence resonance energy transfe...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
BeiGene, Ltd

US Patent
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 0.330nMT: 2°CAssay Description:Compounds disclosed herein were tested for inhibition of Btk kinase activity in an assay based on time-resolved fluorescence resonance energy transfe...More data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 1.43E+4nMAssay Description:Inhibition of CYP3A4 in human liver microsomes at 1 uM using midazolam as substrate by LC-MS/MS analysisMore data for this Ligand-Target Pair
TargetTyrosine-protein kinase Tec(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 205nMAssay Description:Inhibition of TEC phosphorylation in HEK293 cells peincubated for 3 hrs followed by pervanadate stimulation and measured after 20 mins by MSD assayMore data for this Ligand-Target Pair
TargetCytochrome P450 2C19(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 7.60E+3nMAssay Description:Inhibition of CYP2C19 in human liver microsomes at 1 uM by LC-MS/MS analysisMore data for this Ligand-Target Pair
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
BeiGene, Ltd

US Patent
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 0.920nMAssay Description:Inhibition of human BTK using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase Blk(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 1.10nMAssay Description:Inhibition of human BLK using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase FRK(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 379nMAssay Description:Inhibition of human FRK using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
BeiGene, Ltd

US Patent
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 1.80nMAssay Description:Inhibition of BTK in human Ramos cells assessed as reduction in BTK phosphorylation at Tyr223 residue preincubated for 1 hr followed by pervanadate o...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
BeiGene, Ltd

US Patent
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 0.300nMAssay Description:Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells preincubated for 1 hr fol...More data for this Ligand-Target Pair
TargetEpidermal growth factor receptor(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 2.60nMAssay Description:Inhibition of EGFR (unknown origin) preincubated for 1 hr followed by Biotin-AVLESEEELYSSARQ-NH2 substrate addition in presence of ATP and measured a...More data for this Ligand-Target Pair
TargetEpidermal growth factor receptor(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 606nMAssay Description:Inhibition of EGFR in human A431 cells assessed as reduction in EGFR phosphorylation at Tyr1068 residues preincubated for 1 hr followed by human EGF ...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase Tec(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 205nMAssay Description:Inhibition of TEC phosphorylation in HEK293 cells peincubated for 3 hrs followed by pervanadate stimulation and measured after 20 mins by MSD assayMore data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 6.06E+4nMAssay Description:Inhibition of CYP3A4 in human liver microsomes at 1 uM using testosterone as substrate by LC-MS/MS analysisMore data for this Ligand-Target Pair
TargetCytochrome P450 2C8(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 4.00E+3nMAssay Description:Inhibition of CYP2C8 in human liver microsomes at 1 uM by LC-MS/MS analysisMore data for this Ligand-Target Pair
TargetCytochrome P450 2C19(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 7.60E+3nMAssay Description:Inhibition of CYP2C19 in human liver microsomes at 1 uM by LC-MS/MS analysisMore data for this Ligand-Target Pair
TargetCytochrome P450 2B6(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP2B6 in human liver microsomes at 1 uM by LC-MS/MS analysisMore data for this Ligand-Target Pair
TargetCytochrome P450 2D6(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP2D6 in human liver microsomes at 1 uM by LC-MS/MS analysisMore data for this Ligand-Target Pair
TargetEpidermal growth factor receptor(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 2.60nMAssay Description:Inhibition of EGFR (unknown origin) preincubated for 1 hr followed by Biotin-AVLESEEELYSSARQ-NH2 substrate addition in presence of ATP and measured a...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
BeiGene, Ltd

US Patent
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 0.920nMAssay Description:Inhibition of human BTK using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase Tec(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 2nMAssay Description:Inhibition of TEC (unknown origin) preincubated for 1 hr followed by Biotin-AVLESEEELYSSARQ-NH2 substrate addition in presence of ATP and measured af...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase Blk(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 1.10nMAssay Description:Inhibition of human BLK using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...More data for this Ligand-Target Pair
TargetProtein-tyrosine kinase 6(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 33nMAssay Description:Inhibition of human BRK using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase FRK(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 379nMAssay Description:Inhibition of human FRK using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase ITK/TSK(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 56nMAssay Description:Inhibition of ITK (unknown origin) preincubated for 1 hr followed by Biotin-AVLESEEELYSSARQ-NH2 substrate addition in presence of ATP and measured af...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase Tec(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 2nMAssay Description:Inhibition of TEC (unknown origin) preincubated for 1 hr followed by Biotin-AVLESEEELYSSARQ-NH2 substrate addition in presence of ATP and measured af...More data for this Ligand-Target Pair
TargetReceptor tyrosine-protein kinase erbB-2(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 530nMAssay Description:Inhibition of HER2 (unknown origin) preincubated for 1 hr followed by Biotin-AVLESEEELYSSARQ-NH2 substrate addition in presence of ATP and measured a...More data for this Ligand-Target Pair
TargetCytoplasmic tyrosine-protein kinase BMX(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 0.620nMAssay Description:Inhibition of human BMX using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...More data for this Ligand-Target Pair
TargetReceptor tyrosine-protein kinase erbB-4(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 1.60nMAssay Description:Inhibition of human HER4 using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 ...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase Lck(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 187nMAssay Description:Inhibition of human LCK using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase TXK(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 3nMAssay Description:Inhibition of human TXK using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...More data for this Ligand-Target Pair
TargetEpidermal growth factor receptor(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 606nMAssay Description:Inhibition of EGFR in human A431 cells assessed as reduction in EGFR phosphorylation at Tyr1068 residues preincubated for 1 hr followed by human EGF ...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase ITK/TSK(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 3.48E+3nMAssay Description:Inhibition of ITK in human Jurkat cells assessed as reduction in PLCgamma1 phosphorylation at Y783 residues preincubated for 2 hrs followed by H2O2 a...More data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 1.43E+4nMAssay Description:Inhibition of CYP3A4 in human liver microsomes at 1 uM using midazolam as substrate by LC-MS/MS analysisMore data for this Ligand-Target Pair
TargetCytochrome P450 2C9(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 5.70E+3nMAssay Description:Inhibition of CYP2C9 in human liver microsomes at 1 uM by LC-MS/MS analysisMore data for this Ligand-Target Pair
TargetCytochrome P450 1A2(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP1A2 in human liver microsomes at 1 uM by LC-MS/MS analysisMore data for this Ligand-Target Pair
TargetCytochrome P450 2B6(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP2B6 in human liver microsomes at 1 uM by LC-MS/MS analysisMore data for this Ligand-Target Pair
TargetTyrosine-protein kinase ITK/TSK(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 56nMAssay Description:Inhibition of ITK (unknown origin) preincubated for 1 hr followed by Biotin-AVLESEEELYSSARQ-NH2 substrate addition in presence of ATP and measured af...More data for this Ligand-Target Pair
TargetReceptor tyrosine-protein kinase erbB-2(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 530nMAssay Description:Inhibition of HER2 (unknown origin) preincubated for 1 hr followed by Biotin-AVLESEEELYSSARQ-NH2 substrate addition in presence of ATP and measured a...More data for this Ligand-Target Pair
TargetCytoplasmic tyrosine-protein kinase BMX(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 0.620nMAssay Description:Inhibition of human BMX using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase Fgr(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 155nMAssay Description:Inhibition of human FGR using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase Lck(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 187nMAssay Description:Inhibition of human LCK using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase ITK/TSK(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 3.48E+3nMAssay Description:Inhibition of ITK in human Jurkat cells assessed as reduction in PLCgamma1 phosphorylation at Y783 residues preincubated for 2 hrs followed by H2O2 a...More data for this Ligand-Target Pair
TargetCytochrome P450 2C9(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 5.70E+3nMAssay Description:Inhibition of CYP2C9 in human liver microsomes at 1 uM by LC-MS/MS analysisMore data for this Ligand-Target Pair
TargetCytochrome P450 1A2(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP1A2 in human liver microsomes at 1 uM by LC-MS/MS analysisMore data for this Ligand-Target Pair
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
BeiGene, Ltd

US Patent
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 1.80nMAssay Description:Inhibition of BTK in human Ramos cells assessed as reduction in BTK phosphorylation at Tyr223 residue preincubated for 1 hr followed by pervanadate o...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase TXK(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 3nMAssay Description:Inhibition of human TXK using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 m...More data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 6.06E+4nMAssay Description:Inhibition of CYP3A4 in human liver microsomes at 1 uM using testosterone as substrate by LC-MS/MS analysisMore data for this Ligand-Target Pair
TargetTyrosine-protein kinase JAK3(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 580nMAssay Description:Inhibition of JAK3 (unknown origin) preincubated for 1 hr followed by Biotin-AVLESEEELYSSARQ-NH2 substrate addition in presence of ATP and measured a...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase JAK3(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM250082(US9447106, 27b (peak 2) | US9556188, Compound 27a)
Show SMILES NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Affinity DataIC50: 580nMAssay Description:Inhibition of JAK3 (unknown origin) preincubated for 1 hr followed by Biotin-AVLESEEELYSSARQ-NH2 substrate addition in presence of ATP and measured a...More data for this Ligand-Target Pair
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