lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2Oc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc21
InChIKey: NDRSYOCGAFKVCC-BCGBWABPSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 3a assessed as decrease in viral replication
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 794.95, ALogP 7.2, HBA 9, HBD 4, PSA 183.87, QED 0.12
Compound (SMILES): O=C(Nc1ccn(-c2cn(Cc3cccc(C(F)(F)F)c3)cn2)c(=O)c1)c1cscn1
InChIKey: NFSZBJLXSQDMMY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 445.43, ALogP 3.81, HBA 7, HBD 1, PSA 81.81, QED 0.51
Compound (SMILES): CC(c1cccc(C(F)(F)F)c1)n1cnc(-n2ccc(NC(=O)c3cscn3)cc2=O)c1
InChIKey: TUCJNZYZDMDZBW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 459.45, ALogP 4.37, HBA 7, HBD 1, PSA 81.81, QED 0.48
Compound (SMILES): CC(c1cccc(C(F)(F)F)c1)c1nc(-n2ccc(NC(=O)c3cscn3)cc2=O)c[nH]1
InChIKey: KNZCGSFVJLIXLJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 459.45, ALogP 4.44, HBA 6, HBD 2, PSA 92.67, QED 0.46
Compound (SMILES): O=C(Nc1ccn(-c2c[nH]c(C(O)c3cccc(C(F)(F)F)c3)n2)c(=O)c1)c1cscn1
InChIKey: VIHIYVFDUYINIZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 461.43, ALogP 3.37, HBA 7, HBD 3, PSA 112.9, QED 0.42
Compound (SMILES): CC(O)(c1cccc(C(F)(F)F)c1)c1nc(-n2ccc(NC(=O)c3cscn3)cc2=O)c[nH]1
InChIKey: GRXACSZEXPOWKP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 475.45, ALogP 3.54, HBA 7, HBD 3, PSA 112.9, QED 0.41
Compound (SMILES): Cc1cccc(C(C)(O)c2nc(-n3ccc(NC(=O)c4cscn4)cc3=O)c[nH]2)c1
InChIKey: FSQCSEDCASSWNM-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 421.48, ALogP 2.83, HBA 7, HBD 3, PSA 112.9, QED 0.46
Compound (SMILES): Cc1ccc(C(C)(O)c2nc(-n3ccc(NC(=O)c4cscn4)cc3=O)c[nH]2)cc1
InChIKey: CDTWMSVGAOICNX-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 421.48, ALogP 2.83, HBA 7, HBD 3, PSA 112.9, QED 0.46
Compound (SMILES): CC(C)CC(O)(c1cccc(C(F)(F)F)c1)c1nc(-n2ccc(NC(=O)c3cscn3)cc2=O)c[nH]1
InChIKey: VEYOCGAKDPCFHN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 517.53, ALogP 4.57, HBA 7, HBD 3, PSA 112.9, QED 0.33
Compound (SMILES): CC(C)OC(c1cccc(C(F)(F)F)c1)c1nc(-n2ccc(NC(=O)c3cscn3)cc2=O)c[nH]1
InChIKey: CRTDQIANPFWARB-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 503.51, ALogP 4.8, HBA 7, HBD 2, PSA 101.9, QED 0.38
Compound (SMILES): COc1ccc2c(/C=C/C(=O)Nc3cccc(/C=C/c4ccc5ccc(Cl)cc5n4)c3)c(C(=O)O)[nH]c2c1
InChIKey: LXONEYAEDYHLJT-ZRKUIFQGSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.98, ALogP 6.9, HBA 4, HBD 3, PSA 104.31, QED 0.2
Compound (SMILES): COc1cccc2c(/C=C/C(=O)Nc3cccc(/C=C/c4ccc5ccc(Cl)cc5n4)c3)c(C(=O)O)[nH]c12
InChIKey: BCDSYHCOCSCCQZ-CCQVQAEASA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 523.98, ALogP 6.9, HBA 4, HBD 3, PSA 104.31, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GGMAXEWLXWJGSF-RCYJLDELSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1533.83
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: AKZKEHWDJTYTMT-YTTRRXPYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay
Measurement: EC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1681.03
Compound (SMILES): CNC(=O)c1ccc2c(c1)nc(-c1ccccc1SC)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIKey: JKMDXZLNRAMVOZ-ZWKOTPCHSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of BCATm in differentiated primary human adipocytes using L-Serine and L-Leucine as substrate after overnight incubation by reverse-phase HPLC method
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 583.58, ALogP 6.52, HBA 6, HBD 2, PSA 76.02, QED 0.25
Compound (SMILES): CNC(=O)c1ccc2c(c1)nc(-c1ccccc1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIKey: SEEZVOCYSZAPPG-RBUKOAKNSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of BCATm in differentiated primary human adipocytes using L-Serine and L-Leucine as substrate after overnight incubation by reverse-phase HPLC method
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 537.48, ALogP 5.8, HBA 5, HBD 2, PSA 76.02, QED 0.34
Compound (SMILES): CNC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIKey: PGSKODUPOMCUEJ-DLBZAZTESA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of BCATm in differentiated primary human adipocytes using L-Serine and L-Leucine as substrate after overnight incubation by reverse-phase HPLC method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 538.47, ALogP 5.2, HBA 6, HBD 2, PSA 88.91, QED 0.37
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIKey: JAZDLKAIAATJKT-JKSUJKDBSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of BCATm in differentiated primary human adipocytes using L-Serine and L-Leucine as substrate after overnight incubation by reverse-phase HPLC method
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 524.44, ALogP 4.93, HBA 6, HBD 2, PSA 102.9, QED 0.39
Compound (SMILES): CNC(=O)c1ccc2c(c1)nc(-c1cccs1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIKey: HSEVYWSRXNHTAB-JKSUJKDBSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of BCATm in differentiated primary human adipocytes using L-Serine and L-Leucine as substrate after overnight incubation by reverse-phase HPLC method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 543.51, ALogP 5.86, HBA 6, HBD 2, PSA 76.02, QED 0.33
Compound (SMILES): CNC(=O)c1ccc2c(c1)nc(-c1ccsc1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIKey: BMDSWZUUTODVHM-DLBZAZTESA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of BCATm in differentiated primary human adipocytes using L-Serine and L-Leucine as substrate after overnight incubation by reverse-phase HPLC method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 543.51, ALogP 5.86, HBA 6, HBD 2, PSA 76.02, QED 0.33
Compound (SMILES): Cc1nc2cccc3c2nc1NC/C=C/C[C@@H]1CNC(=O)c2cc-3[nH]c21
InChIKey: SMKDKOFQQMLFPP-QAVQXKDTSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human full-length Pim2 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser 112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 345.41, ALogP 3.13, HBA 4, HBD 3, PSA 82.7, QED 0.55
Compound (SMILES): Cc1nc2cccc3c2nc1NC/C=C\C[C@H]1CNC(=O)c2cc-3[nH]c21
InChIKey: SMKDKOFQQMLFPP-DLGQBQFBSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human full-length Pim2 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser 112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 345.41, ALogP 3.13, HBA 4, HBD 3, PSA 82.7, QED 0.55
Compound (SMILES): Cc1nc2cccc3c2nc1NC/C=C\C[C@@H]1CNC(=O)c2cc-3[nH]c21
InChIKey: SMKDKOFQQMLFPP-ZZKXABKFSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human full-length Pim2 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser 112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 345.41, ALogP 3.13, HBA 4, HBD 3, PSA 82.7, QED 0.55
Compound (SMILES): Cc1nc2cccc3c2nc1NCCCC[C@H]1CNC(=O)c2cc-3[nH]c21
InChIKey: MLAWVMHISKOVHW-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human full-length Pim2 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser 112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 347.42, ALogP 3.36, HBA 4, HBD 3, PSA 82.7, QED 0.58
Compound (SMILES): Cc1nc2cccc3c2nc1NCCCC[C@@H]1CNC(=O)c2cc-3[nH]c21
InChIKey: MLAWVMHISKOVHW-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human full-length Pim2 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser 112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 347.42, ALogP 3.36, HBA 4, HBD 3, PSA 82.7, QED 0.58
Compound (SMILES): Cc1nc2cccc3c2nc1N[C@H](C)/C=C/C[C@H]1CNC(=O)c2cc-3[nH]c21
InChIKey: DDQXBYGNFGPJRL-QIPCVNDGSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human full-length Pim2 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser 112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 359.43, ALogP 3.52, HBA 4, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): Cc1nc2cccc3c2nc1N[C@@H](C)/C=C/C[C@H]1CNC(=O)c2cc-3[nH]c21
InChIKey: DDQXBYGNFGPJRL-JZLDWQBISA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human full-length Pim2 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser 112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 359.43, ALogP 3.52, HBA 4, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): C/C1=C\C[C@H]2CNC(=O)c3cc([nH]c32)-c2cccc3nc(C)c(nc23)NC1
InChIKey: ASZCABSVZBJTKA-VKUYVZBCSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human full-length Pim2 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser 112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 359.43, ALogP 3.52, HBA 4, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): Cc1nc2cccc3c2nc1N[C@H](C)/C=C\C[C@H]1CNC(=O)c2cc-3[nH]c21
InChIKey: DDQXBYGNFGPJRL-CLZWFORCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length Pim1 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser-112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 359.43, ALogP 3.52, HBA 4, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): C/C1=C/C[C@H]2CNC(=O)c3cc([nH]c32)-c2cccc3nc(C)c(nc23)NC1
InChIKey: ASZCABSVZBJTKA-GXJZLWQJSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human full-length Pim2 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser 112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 359.43, ALogP 3.52, HBA 4, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): Cc1nc2cccc3c2nc1N[C@H](C)CCC[C@H]1CNC(=O)c2cc-3[nH]c21
InChIKey: ISSQSUGBRMTNBJ-YPMHNXCESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human full-length Pim2 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser 112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 361.45, ALogP 3.74, HBA 4, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): Cc1nc2cccc3c2nc1N[C@@H](C)CCC[C@H]1CNC(=O)c2cc-3[nH]c21
InChIKey: ISSQSUGBRMTNBJ-AAEUAGOBSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human full-length Pim2 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser 112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 361.45, ALogP 3.74, HBA 4, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): Cc1nc2cccc3c2nc1NC[C@@H](C)CC[C@H]1CNC(=O)c2cc-3[nH]c21
InChIKey: TUMIEGHWQWSXPG-AAEUAGOBSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human full-length Pim2 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser 112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 361.45, ALogP 3.6, HBA 4, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): Cc1nc2cccc3c2nc1NC[C@H](C)CC[C@H]1CNC(=O)c2cc-3[nH]c21
InChIKey: TUMIEGHWQWSXPG-YPMHNXCESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human full-length Pim2 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser 112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 361.45, ALogP 3.6, HBA 4, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1Nc1ccccc1
InChIKey: VQGGQIGYLGHRNK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human full-length Pim2 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser 112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 369.43, ALogP 3.96, HBA 4, HBD 3, PSA 82.7, QED 0.51
Compound (SMILES): CCCNc1nc2c(-c3cc4c([nH]3)CCNC4=O)cccc2nc1C
InChIKey: QTIQZQUAJDJRAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human full-length Pim2 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser 112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 335.41, ALogP 3.04, HBA 4, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): CCCCNc1nc2c(-c3cc4c([nH]3)CCNC4=O)cccc2nc1C
InChIKey: JXTNSWUVLITLAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human full-length Pim2 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser 112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 349.44, ALogP 3.43, HBA 4, HBD 3, PSA 82.7, QED 0.62
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)[nH]1)Nc1ccccc1
InChIKey: QIXAJGKXBNMVDN-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.38, ALogP 3.2, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)cc2)[nH]1)Nc1cccc(Cl)c1
InChIKey: QIKJSRIXAAGVTA-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Mixed type inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells assessed as hydrolysis of cefazolin preincubated for 60 min followed by addition of cefazolin by Lineweaver-Burk plot analysis
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 360.83, ALogP 3.56, HBA 5, HBD 3, PSA 90.9, QED 0.61
Compound (SMILES): CCOCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1CC#N
InChIKey: KWFIYDUIDXAZPZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.36, ALogP 1.95, HBA 7, HBD 0, PSA 85.73, QED 0.72
Compound (SMILES): CCOCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1CC(=O)OCC
InChIKey: AWVZCSVJBCNSSP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 370.41, ALogP 1.99, HBA 8, HBD 0, PSA 88.24, QED 0.59
Compound (SMILES): CCOCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: XTVNBESVMFQDMH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 374.44, ALogP 3.48, HBA 6, HBD 0, PSA 61.94, QED 0.52
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccccc3)[nH]c(=O)c12
InChIKey: DNRLUTGXMYSIOT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.38, ALogP 3.03, HBA 5, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): Cc1ccc(NCc2nc3c(c(C)nn3-c3ccccc3)c(=O)[nH]2)cc1
InChIKey: CNIGNUKXCCTKGQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 345.41, ALogP 3.34, HBA 5, HBD 2, PSA 75.6, QED 0.59
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccc(O)cc3)[nH]c(=O)c12
InChIKey: QYZFRWNAPRKQJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.38, ALogP 2.73, HBA 6, HBD 3, PSA 95.83, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccc(C(=O)O)cc3)[nH]c(=O)c12
InChIKey: XQKYJDYADZREHN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 375.39, ALogP 2.73, HBA 6, HBD 3, PSA 112.9, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccccc3)n(C)c(=O)c12
InChIKey: GKFQSRYIMRKLID-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.41, ALogP 3.04, HBA 6, HBD 1, PSA 64.74, QED 0.62
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccc(O)cc3)n(C)c(=O)c12
InChIKey: IICWNJPHHWGZMB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 361.41, ALogP 2.75, HBA 7, HBD 2, PSA 84.97, QED 0.55
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccccc3)n(CC#N)c(=O)c12
InChIKey: GNPPHVGDKVZGND-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 370.42, ALogP 3.03, HBA 7, HBD 1, PSA 88.53, QED 0.58
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccc(O)cc3)n(CC#N)c(=O)c12
InChIKey: RMFGGIYCDSQFTK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 386.42, ALogP 2.73, HBA 8, HBD 2, PSA 108.76, QED 0.51
Compound (SMILES): CCN(CC)Cc1nc2c(c(C)nn2-c2ccccc2)c(=O)[nH]1
InChIKey: CVZHFLWZATXHKW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.39, ALogP 2.26, HBA 5, HBD 1, PSA 66.81, QED 0.78
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CN3CCCCC3)[nH]c(=O)c12
InChIKey: VKAQIFJXKGCGST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.4, ALogP 2.4, HBA 5, HBD 1, PSA 66.81, QED 0.8
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CN3CCOCC3)[nH]c(=O)c12
InChIKey: ZVLNHLKIRREHJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.37, ALogP 1.25, HBA 6, HBD 1, PSA 76.04, QED 0.78
Compound (SMILES): O=C(Nc1cnccc1Cl)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: XUPNZXTVBURBNT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of recombinant rat FAAH expressed in SK-N-MC cells assessed as [3H]-anandamide hydrolysis after 1 hr by liquid scintillation analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 457.36, ALogP 5.53, HBA 4, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): N#Cc1ccncc1NC(=O)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: JYZMCRJMGYINOA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of recombinant rat FAAH expressed in SK-N-MC cells assessed as [3H]-anandamide hydrolysis after 1 hr by liquid scintillation analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 447.93, ALogP 4.75, HBA 5, HBD 1, PSA 81.49, QED 0.61
Compound (SMILES): O=C(Nc1cccnc1)N1CCN(Cc2cccc(Oc3ccc(Br)cc3)c2)CC1
InChIKey: RSUJSOQVNMNLML-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of recombinant rat FAAH expressed in SK-N-MC cells assessed as [3H]-anandamide hydrolysis after 1 hr by liquid scintillation analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.37, ALogP 4.99, HBA 4, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): O=C(Nc1cccnc1)N1CCN(Cc2cccc(Oc3ccc(F)cc3)c2)CC1
InChIKey: HHIVFFLXSYHIMP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of recombinant rat FAAH expressed in SK-N-MC cells assessed as [3H]-anandamide hydrolysis after 1 hr by liquid scintillation analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 406.46, ALogP 4.36, HBA 4, HBD 1, PSA 57.7, QED 0.68
Compound (SMILES): O=C(Nc1cccnc1)N1CCN(Cc2cccc(Oc3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: SPHMULZVQSPWSF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of recombinant rat FAAH expressed in SK-N-MC cells assessed as [3H]-anandamide hydrolysis after 1 hr by liquid scintillation analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 456.47, ALogP 5.24, HBA 4, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): c1ccc(COc2ccc(C3CC(c4ccc5c(c4)OCCO5)=NN3c3ccccc3)cc2)cc1
InChIKey: VARXRRNWFGTSBL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant His6-tagged EGFR (unknown origin) cytoplasmic domain (645 to 1186 residues) autophosphorylation expressed in baculovirus infected Sf9 insect cells after 10 mins by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 462.55, ALogP 6.39, HBA 5, HBD 0, PSA 43.29, QED 0.33
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-HOTGVXAUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]tiotidine from human histamine H2 receptor expressed in sf9 cell membrane co-expressing Gsalphas incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-CVEARBPZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]tiotidine from human histamine H2 receptor expressed in sf9 cell membrane co-expressing Gsalphas incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): CN/C(=N\C#N)NC[C@@H]1CC[C@@H](c2c[nH]cn2)C1
InChIKey: WYMMYOFAUJTQKL-NXEZZACHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 246.32, ALogP 0.94, HBA 3, HBD 3, PSA 88.89, QED 0.42
Compound (SMILES): CN/C(=N\C#N)NC[C@H]1CC[C@@H](c2c[nH]cn2)C1
InChIKey: WYMMYOFAUJTQKL-VHSXEESVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 246.32, ALogP 0.94, HBA 3, HBD 3, PSA 88.89, QED 0.42
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@@H]1CC[C@@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-HZPDHXFCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@H]1CC[C@@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-JKSUJKDBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): CCN1CCN(Cc2ccc(CC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: VCUTUPKVQSSUTM-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 528.58, ALogP 4.65, HBA 7, HBD 2, PSA 82.62, QED 0.42
Compound (SMILES): N#C[C@H](COCc1cn(CCC(=O)O)nn1)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: KITWVDOAAQWOFA-IAPPQJPRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 4.5 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 645.51, ALogP 3.75, HBA 8, HBD 3, PSA 159.23, QED 0.19
Compound (SMILES): N#C[C@H](Cc1cn(CC(=O)O)nn1)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: XIVUPFVOZFGDGY-AHWVRZQESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 4.5 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 601.46, ALogP 3.38, HBA 7, HBD 3, PSA 150, QED 0.24
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: RXTNVGURVJDDNQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 528.58, ALogP 4.65, HBA 7, HBD 2, PSA 82.62, QED 0.42
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4ccnc(NC)c4)cc3)cc2C(F)(F)F)CC1
InChIKey: UKTICNMOUVEYRR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 527.59, ALogP 5.25, HBA 6, HBD 2, PSA 69.73, QED 0.4
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4ccncc4)cc3)cc2C(F)(F)F)CC1
InChIKey: LZDLAOSZVOKASQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 498.55, ALogP 5.21, HBA 5, HBD 1, PSA 57.7, QED 0.46
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1
InChIKey: UXNUQVZRIJPJBL-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.55, ALogP 4.92, HBA 5, HBD 1, PSA 57.7, QED 0.48
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1
InChIKey: SIILILXNZLEIIT-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.57, ALogP 4.96, HBA 5, HBD 2, PSA 60.5, QED 0.46
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4ccccn4)cc3)cc2C(F)(F)F)CC1
InChIKey: WFFMZNUFMBCFFK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.55, ALogP 4.92, HBA 5, HBD 1, PSA 57.7, QED 0.48
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4ccncc4)cc3)cc2C(F)(F)F)CC1
InChIKey: AUPYVVPKMKSJTA-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 498.55, ALogP 4.92, HBA 5, HBD 1, PSA 57.7, QED 0.48
Compound (SMILES): CCC1CCN(Cc2ccc(NC(=O)COc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1
InChIKey: SCDSODVRFBVFCJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 497.56, ALogP 6.41, HBA 4, HBD 1, PSA 54.46, QED 0.39
Compound (SMILES): CCN1CCC(Cc2ccc(NC(=O)COc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1
InChIKey: XXWRAKBOXUAFCG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.56, ALogP 6.06, HBA 4, HBD 1, PSA 54.46, QED 0.41
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4cccnc4)cc3)cc2C2CC2)CC1
InChIKey: GCWHNLMIBHEEER-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 470.62, ALogP 4.78, HBA 5, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): O=C(COc1ccc(-c2cccnc2)cc1)Nc1ccc(CN2CCNCC2)c(C(F)(F)F)c1
InChIKey: ANUKWIYBPKFKPT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 470.5, ALogP 4.19, HBA 5, HBD 2, PSA 66.49, QED 0.54
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)C(C)Oc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1
InChIKey: WRWSZPDJAJPFBH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.58, ALogP 5.31, HBA 5, HBD 1, PSA 57.7, QED 0.44
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4ccc(C(=O)NC)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: NLJFXMLHZRMOLA-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 555.6, ALogP 4.28, HBA 6, HBD 2, PSA 86.8, QED 0.41
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4ccc(NC(C)=O)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: FKCRUIWBTDNJFG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) T315I mutant expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 555.6, ALogP 4.88, HBA 6, HBD 2, PSA 86.8, QED 0.39
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(C)=O)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: RVMLNNCKNCFOFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) T315I mutant expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 554.62, ALogP 4.91, HBA 6, HBD 3, PSA 89.6, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(NCC(=O)Nc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)cc2)cn1
InChIKey: ZJWPYYIRORJZPQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 526.56, ALogP 4.18, HBA 6, HBD 4, PSA 98.39, QED 0.35
Compound (SMILES): CC(C)C(=O)Nc1ccc(-c2ccc(NCC(=O)Nc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)cc2)cn1
InChIKey: LLDMEDJNOJVTEE-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 554.62, ALogP 4.82, HBA 6, HBD 4, PSA 98.39, QED 0.3
Compound (SMILES): O=C(CNc1ccc(-c2ccc(NC(=O)C3CC3)nc2)cc1)Nc1ccc(CN2CCNCC2)c(C(F)(F)F)c1
InChIKey: FCCJIRJUDAWXRO-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 552.6, ALogP 4.57, HBA 6, HBD 4, PSA 98.39, QED 0.31
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: JONUUBFCZUAOFY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 < 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 580.65, ALogP 5.3, HBA 6, HBD 3, PSA 89.6, QED 0.3
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3F)cc2C(F)(F)F)CC1
InChIKey: CGMQSJXTBXHOTH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 < 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 584.62, ALogP 5.05, HBA 6, HBD 3, PSA 89.6, QED 0.31
Compound (SMILES): Cc1cc(C)c2cc(C3=CCCCC3)c(C)nc2c1
InChIKey: WKEPDBATSXCFTN-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of human 20S proteasome caspase beta1-like activity using Z-LLE-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 251.37, ALogP 5.12, HBA 1, HBD 0, PSA 12.89, QED 0.69
Compound (SMILES): Cc1nc2ccc(N3CCCCC3)cc2cc1C1=CCCCC1
InChIKey: RJYHKXUMQFPEHX-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of human 20S proteasome caspase beta1-like activity using Z-LLE-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 306.45, ALogP 5.49, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@@H]1Cc2ccc(cc2)Oc2cc(ccc2[N+](=O)[O-])C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1
InChIKey: HMEFKYRCNZDJCR-MCEBTLFFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-AMC as fluorogenic substrate measured every 20 seconds for 10 mins by fluorescence based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 715.8, ALogP 4.53, HBA 9, HBD 4, PSA 195.07, QED 0.13
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: ZBHWRKZTEDNOAJ-XDGHFRMESA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Competitive inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) assessed as formation of G6P by continuous G6P dehydrogenase coupled assay in presence of glucose
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 378.21, ALogP -0.08, HBA 6, HBD 5, PSA 119.25, QED 0.47
Compound (SMILES): O=C(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1
InChIKey: IXEYHLHOLROZNK-BVGQCQFASA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of HK2 in human UM-UC-3 cells using 2FDG as substrate assessed as suppression of G6P production preincubated for 30 mins followed by substrate treatment for 90 mins by resazurin assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 567.45, ALogP 2.18, HBA 7, HBD 5, PSA 145.19, QED 0.29
Compound (SMILES): CCOc1ccccc1Cn1ccnc1CCc1c(Cl)c(O)cc(O)c1C(=O)OC
InChIKey: ZPXKRKAPYWMXER-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of recombinant GRP94 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.89, ALogP 3.97, HBA 7, HBD 2, PSA 93.81, QED 0.53
Compound (SMILES): O=c1[nH]c2nccc(Cl)c2[nH]c1=O
InChIKey: FIVKZRZFGFWRJS-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 197.58, ALogP 0.26, HBA 3, HBD 2, PSA 78.61, QED 0.6
Compound (SMILES): O=c1[nH]c2nccc(Br)c2[nH]c1=O
InChIKey: GOYADDVNEFFQRY-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 242.03, ALogP 0.37, HBA 3, HBD 2, PSA 78.61, QED 0.65
Compound (SMILES): NCC(N)P(=O)(O)O
InChIKey: CCYLOQJVEOHSGI-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using L-leucine p-nitro-anilide as substrate by spectrophotometric analysis
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 140.08, ALogP -1.59, HBA 3, HBD 4, PSA 109.57, QED 0.35