lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(C)=O)CCSCc2ccc(cc2)CSCC[C@H](C(N)=O)NC1=O
InChIKey: GSJMOWWRDXBJNA-QVKFSNMJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1347.68
Compound (SMILES): O=c1[nH]c2ccccc2n2c(-c3ccc(Cl)c(Cl)c3)ccc12
InChIKey: PFDKVPXBFOSSBP-UHFFFAOYSA-N
Target: Group XIIA secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZM1
Assay: Inhibition of human PLA2G12A
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 329.19, ALogP 4.75, HBA 2, HBD 1, PSA 37.27, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SHAAKPNCJJAATO-NKYRPOHVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expressed in HEK293 cells assessed as kinetic dissociation constant by NanoBRET competition binding assay
Measurement: Kd = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 520.38, ALogP 1.75, HBA 10, HBD 4, PSA 134.78, QED 0.37
Compound (SMILES): CCOc1ccc2c(c1)CC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: HTYBIMSPDCMSCK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells assessed as inhibition of NADP+ dependent oxidation of S-tetralol using S-tetralol as substrate incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 50030 nM (pChEMBL 4.300000190734863)
Descriptors: MW 373.41, ALogP 2.89, HBA 5, HBD 1, PSA 89.21, QED 0.84
Compound (SMILES): Cc1nc(N)sc1-c1cccc(N/C(N)=N/C(=O)NCC(C)CCCc2ccccc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LENZIGGBMYFPCQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.61, ALogP 4.8, HBA 4, HBD 4, PSA 118.42, QED 0.29
Compound (SMILES): COc1ccc(/C=C2\N=C(Nc3ccccc3)NC2=O)cc1O
InChIKey: ZTRPXSAPSNQEEK-LCYFTJDESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 309.32, ALogP 2.34, HBA 5, HBD 3, PSA 82.95, QED 0.76
Compound (SMILES): CC(C)(N)CNc1nn2c(-c3ccc(F)cc3F)cnc2s1
InChIKey: ZJKIGHOTHYACFW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Binding affinity to human PIM1
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 323.37, ALogP 2.89, HBA 6, HBD 2, PSA 68.24, QED 0.77
Compound (SMILES): Cn1nc(NC(=O)CNc2ccccc2)c2cc(Nc3ccccc3)ncc21
InChIKey: LABUOQVBWAXPSG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to Nluc-A3R (unknown origin) expressed in HEK293 cells by nanoBRET assay
Measurement: Kd = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 372.43, ALogP 3.76, HBA 6, HBD 3, PSA 83.87, QED 0.48
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4CCCC4)cc3)c21
InChIKey: XEOSMOXXYGCQLD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.45, ALogP 4.25, HBA 4, HBD 2, PSA 74.33, QED 0.64
Compound (SMILES): Cc1ccc(CC(=O)O)cc1OCCC1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: WWMKSYGAMJOHCB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at Gal4-fused mouse PPAR-gamma ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 444.98, ALogP 5.57, HBA 5, HBD 1, PSA 62.66, QED 0.52
Compound (SMILES): COC(=O)c1cc(O)c2ccc(NC(=O)NCCCCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2c1
InChIKey: YPDKIXXYOHVHBD-VBHAUSMQSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of human full length recombinant his-tagged PRMT7 (2 to 692 residues) using GST-GAR as substrate incubated for 20 mins in presence of [3H]-SAM by radioisotope-based filter assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 650.7, ALogP 1.17, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): CC(C)(C)Cc1nnc(Cc2c[nH]c3cc(F)ccc23)n1CCCc1c[nH]cn1
InChIKey: BMDUPTCQDDHGDE-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST5 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.5, ALogP 4.43, HBA 4, HBD 2, PSA 75.18, QED 0.49
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2ccc(cc2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: UYOAPGITMAMCFT-RQTVHLMQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as maximal intracellular cAMP accumulation by fluorescence based analysis
Measurement: EC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1107.38
Compound (SMILES): CC1=C(C(=O)O[C@H](C)c2ccccc2)C(c2ccc3c(cnn3C)c2)C(C(=O)O[C@H](C)c2ccccc2)=C(C)N1
InChIKey: MINIPTTTZPEEKT-DHIUTWEWSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (679 to 1087 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cAMP as substrate measured for 15 mins by liquid scintillation counter method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.64, ALogP 6.42, HBA 7, HBD 1, PSA 82.45, QED 0.28
Compound (SMILES): CCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)C)c2ccccc21
InChIKey: VFXALYBYKXYUIQ-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in mouse AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 316.41, ALogP 2.08, HBA 4, HBD 2, PSA 90.01, QED 0.82
Compound (SMILES): N.N.O=C(O)c1cc(-c2ccc(CN(Cc3ccccc3)Cc3ccc(-c4ccc(O)c(C(=O)O)c4)o3)o2)ccc1O
InChIKey: JLHIULJMKCWQDF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Non-competitive inhibition of human recombinant LDHA assessed as inhibition constant using varying concentration of pyruvate as substrate preincubated for 10 mins followed by substrate addition and measured every 60 sec for 10 mins in the presence of NADH by fluorescence assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 539.54, ALogP 6.22, HBA 7, HBD 4, PSA 144.58, QED 0.16
Compound (SMILES): Cc1nc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: LHMJTCJXGOQGEX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK4/Cyclin D1 (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 477.42, ALogP 4.46, HBA 8, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): CCC(C)/C=C(\C)c1cc2c(cn1)C(=O)C1=C(N)C(=O)C(OC)=CC1=C2
InChIKey: ORJXCDLCLGEZHH-WUXMJOGZSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human proteasome subunit beta type-1i in using fluorogenic substrate by UV-spectrometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.42, ALogP 3.44, HBA 5, HBD 1, PSA 82.28, QED 0.9
Compound (SMILES): N#Cc1cc2c(-c3ccccc3)n[nH]c2c(Nc2ccccc2)n1
InChIKey: JZZUNCXKCLNTHB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to Nluc-A3R (unknown origin) expressed in HEK293 cells by nanoBRET assay
Measurement: Kd = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 311.35, ALogP 4.24, HBA 4, HBD 2, PSA 77.39, QED 0.59
Compound (SMILES): O=C(O)Cc1ccc(Cl)c(OCCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: FUEGDUVTXZWBMT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma (182 to 505 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 465.4, ALogP 5.92, HBA 5, HBD 1, PSA 62.66, QED 0.47
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(OC)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: WUZJMSWYANTMGC-XVOCEWIJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 609.11, ALogP 2.64, HBA 11, HBD 4, PSA 143.65, QED 0.22
Compound (SMILES): C#CCN(Cc1ccc(F)cc1)c1cc(C)c(NC(=O)OC)c(C)c1
InChIKey: HXUBJZRAVCPBRH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Time dependent inhibition of human liver microsome CYP1A2 preincubated for 0.5 hrs in presence of NADPH followed by substrate addition by LC-MS/MS method
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.4, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CCCCCC(C)CSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: NTBZIOLBGKVPSB-IYIYPNBDSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Binding affinity to Ghrelin in human serum expressed in HEK293T cells using NanoLuc as substrate measured after 1 hr by bioluminescence based microplate reader assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 3373
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2nnc(N)s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WSLRCNVNYUERND-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 389.53, ALogP 1.85, HBA 5, HBD 4, PSA 131.31, QED 0.31
Compound (SMILES): Clc1ccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: IKADGSKSFBAGRU-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST5 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.94, ALogP 4.95, HBA 4, HBD 2, PSA 75.18, QED 0.37
Compound (SMILES): CC(=O)N(C)c1cccnc1Nc1nc(-c2ccc(OC(C)C)cn2)ns1
InChIKey: NOIIUQYBQWFTTJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.47, ALogP 3.51, HBA 8, HBD 1, PSA 93.13, QED 0.69
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1cncc(-c2cnn3cc(-c4cnn(C(C)C)c4)c(O[C@H]4CCOC4)nc23)c1
InChIKey: XKKGIGFZDVPVNO-NGGDXUQASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsomes CYP3A4 using midazolam or testosterone as substrate in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 447.5, ALogP 2.76, HBA 9, HBD 1, PSA 108.46, QED 0.48
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc12
InChIKey: ZYTJDBYJYAWQKF-MPGHIAIKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 439.52, ALogP 1.86, HBA 5, HBD 4, PSA 136.11, QED 0.47
Compound (SMILES): O=C1NC(Nc2ccc(F)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: ZQZULRTVXPNQNP-QPEQYQDCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 325.3, ALogP 2.49, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)CCNC(=O)CCl)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCc1cccc2ccccc12
InChIKey: SZXRRFKYQZMKHS-ACHIHNKUSA-N
Target: Proteasome subunit beta type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P28070
Assay: Inhibition of 20S proteasome subunit beta-2c (unknown origin) using Ac-KQL-AMC as substrate and measured after 30 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 686.25, ALogP 4.26, HBA 5, HBD 5, PSA 145.5, QED 0.12
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(NCCC(=O)OC(C)(C)C)n2)cc1
InChIKey: FQPCIIXSQCSDSG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.43, ALogP 2.72, HBA 8, HBD 3, PSA 118.13, QED 0.64
Compound (SMILES): C[C@]1(CN2Cc3nc(-c4ccc(F)cc4)sc3C2)CN=C(N)O1
InChIKey: WUQLEOOOWJRETO-MRXNPFEDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 80600 nM (pChEMBL 4.090000152587891)
Descriptors: MW 332.4, ALogP 2.37, HBA 6, HBD 1, PSA 63.74, QED 0.94
Compound (SMILES): O=C1NC(Nc2ccc(O)c(F)c2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: AKNIGLLNHUTMPO-XGICHPGQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 341.3, ALogP 2.2, HBA 6, HBD 3, PSA 92.18, QED 0.58
Compound (SMILES): COc1cc(/C=C2\N=C(Nc3ccc(N4CCCCC4)cc3)NC2=O)ccc1O
InChIKey: RXBPHXFEWBJMNT-AQTBWJFISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 392.46, ALogP 3.33, HBA 6, HBD 3, PSA 86.19, QED 0.7
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(OCC3CC3)ccc12
InChIKey: IURJTWHWLCVJAK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP2 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.24, ALogP 1.01, HBA 3, HBD 2, PSA 74.95, QED 0.83
Compound (SMILES): C=CC(=O)N1CCC(c2cccc(OCC)c2)(c2nnn[nH]2)CC1
InChIKey: BHOBOJXXQSPCML-UHFFFAOYSA-N
Target: CXXC-type zinc finger protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2H0
Assay: Inhibition of GST-tagged human IDAX (130 to 181 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 327.39, ALogP 1.69, HBA 5, HBD 1, PSA 84, QED 0.84
Compound (SMILES): CC(C)(O)C#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: YYAZUVAPGBAUDQ-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 292.34, ALogP 2.33, HBA 4, HBD 3, PSA 87.82, QED 0.6
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3c(Br)cccc3nc21
InChIKey: KZBOZXNEKFYHQT-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplified human FU-OV-1 cells assessed as phosphorylation of CDK1 at Thr14 incubated for 2 hrs by AlphaLisa assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 426.27, ALogP 3.34, HBA 6, HBD 3, PSA 120.05, QED 0.45
Compound (SMILES): Brc1cccc(Nc2ncnc3[nH]ccc23)c1
InChIKey: CGTJZAKCIVQOPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human partial length EGFR (R669 to V1011 residues) L858R mutant expressed in bacterial expression system assessed as dissociation constant by DiscoverX kinomescan assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 289.14, ALogP 3.46, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(OC)c1C
InChIKey: BUIQZUSRWDPBSM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 487.56, ALogP 2.93, HBA 8, HBD 1, PSA 100.27, QED 0.37
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](C(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: DOXYOPGGFSMXOX-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activity against isoforms of PI3K (alpha, beta, gamma, and delta isoforms) and the bromodomain protein BRD4 at regions 1 (BRD4-1) and 2 (BRD4-2).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.97, ALogP 5.14, HBA 7, HBD 0, PSA 69.37, QED 0.51
Compound (SMILES): C[C@@H](N)c1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]cnc21
InChIKey: SMTRVBMWPOQGJP-SSDOTTSWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using coumarin as substrate preincubated with enzyme for 10 mins followed by NADPH addition and measured after 20 to 50 mins by fluorescence based method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.82, ALogP 2.5, HBA 5, HBD 3, PSA 92.49, QED 0.64
Compound (SMILES): CCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: QXMXIHBLICGPMG-UITAMQMPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 276.32, ALogP 2, HBA 5, HBD 1, PSA 59.92, QED 0.84
Compound (SMILES): O=C1c2ccc(-c3cnc4[nH]ccc4c3)cc2OCCN1Cc1ccc(F)cc1
InChIKey: UVLOISNMRLZTPF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of human recombinant GCK (1 to 473 residues) using myelin basic protein as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 3657 nM (pChEMBL 5.440000057220459)
Descriptors: MW 387.41, ALogP 4.4, HBA 3, HBD 1, PSA 58.22, QED 0.57
Compound (SMILES): O=C1NCCCCn2cc(cn2)-c2cnc3ccc(cc3c2)CCn2nc(ccc2=O)-c2ccc1c(C(F)(F)F)c2
InChIKey: PQNIGFMNUHDZKX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) in microsomes preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.56, ALogP 5.11, HBA 7, HBD 1, PSA 94.7, QED 0.29
Compound (SMILES): COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)cc4)c3n2)[C@@H](C)C1
InChIKey: MXDCACLUETVZNL-CALCHBBNSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzymatic Assay: un-Phosphorylated (UP): The inhibitor potency of the exemplified compounds was determined in an enzyme discontinuous assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.2 μL was transferred to the wells of a 384-well plate. For the isoforms of FGFR (−1, −2, −3 wild-type and mutant isoforms, −4) including un-phosphorylated (UP)proteins, a 5 μL/well volume of enzyme diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated with inhibitor for 5 to 15 minutes at ambient temperature. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The reaction was initiated by the addition of a 5 μL/well volume containing both biotinylated EQEDEPEGDYFEWLE (SEQ ID: 1) peptide substrate and ATP in assay buffer. The 10 μL/well reaction concentration of the peptide substrate was 500 nM whereas the ATP concentration was maintained near or below the ATP Km for each FGFR isoform. The ATP Km values were pre-determined for each FGFR isoform in a separate series of experiments. The reaction plate was incubated at 25° C. for 1 hr and the reactions were ended with the addition of 5 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 45 mM EDTA, 600 nM staurosporin, with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for −10 minutes at ambient temperature before scanning on a PheraStar plate reader (BMG Labtech) instrument.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 464.57, ALogP 2.44, HBA 8, HBD 1, PSA 93.72, QED 0.63
Compound (SMILES): OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: CSGJIUAIYDKFPC-DABHTEOTSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to human C-terminal domain of Galectin-8 assessed as dissociation constant by fluorescence polarization
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 522.33, ALogP 3.44, HBA 8, HBD 3, PSA 100.63, QED 0.44
Compound (SMILES): O=C(Nc1nc2cccc(C3=CC[C@H](NC(=O)[C@@H]4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: QRQOYUNGZSQNMP-KBPBESRZSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Activity Assay: TYK2 (h) was incubated with 8 mM MOPS pH 7.0, 0.2 mM EDTA, 250 μM GGMEDIYFEFMGGKKK, 10 mM magnesium acetate and [γ-33P]-ATP (activity and concentration were formulated as needed). Mg/ATP mixture was added to initiate the reaction. After incubating at room temperature for 40 minutes, the reaction mixture was added with 0.5% phosphoric acid to stop the reaction. Then 10 μL reaction was spotted on a P30 filter pad and washed with 0.425% phosphoric acid three times and methanol once over 4 minutes, dried, and counted scintillation.
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 401.42, ALogP 2.79, HBA 5, HBD 2, PSA 88.39, QED 0.81
Compound (SMILES): COc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1
InChIKey: WPPGBVWZGMDXKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 in presence of ATP by kinomescan assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 256.22, ALogP 2.09, HBA 6, HBD 0, PSA 91.04, QED 0.4
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCOc5ccc(C(=O)NO)cc5)c4)nc3c2)c1
InChIKey: PRXXXHCKGRNFLJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 611.7, ALogP 4.84, HBA 11, HBD 3, PSA 135.89, QED 0.12
Compound (SMILES): COc1cc(Nc2nc(C#N)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIKey: QGDXZJBGCQOZLE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to Nluc-A3R (unknown origin) expressed in HEK293 cells by nanoBRET assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 401.43, ALogP 4.27, HBA 7, HBD 2, PSA 105.08, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(C)=O)CCSCc2ccc(cc2)CSCC[C@H](C(N)=O)NC1=O
InChIKey: GSJMOWWRDXBJNA-QVKFSNMJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: EC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1347.68
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SHAAKPNCJJAATO-NKYRPOHVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to wild type NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells measured at 10 mins by NanoBRET competition binding assay
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 520.38, ALogP 1.75, HBA 10, HBD 4, PSA 134.78, QED 0.37
Compound (SMILES): CCOc1ccc2c(c1)CC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: HTYBIMSPDCMSCK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells assessed as inhibition of NADP+ dependent oxidation of S-tetralol using S-tetralol as substrate incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 373.41, ALogP 2.89, HBA 5, HBD 1, PSA 89.21, QED 0.84
Compound (SMILES): Cc1nc(N)sc1-c1cccc(N/C(N)=N/C(=O)NCC(C)CCCc2ccccc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LENZIGGBMYFPCQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 450.61, ALogP 4.8, HBA 4, HBD 4, PSA 118.42, QED 0.29
Compound (SMILES): COc1ccc(/C=C2\N=C(Nc3ccccc3)NC2=O)cc1O
InChIKey: ZTRPXSAPSNQEEK-LCYFTJDESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 309.32, ALogP 2.34, HBA 5, HBD 3, PSA 82.95, QED 0.76
Compound (SMILES): CC(C)(N)CNc1nn2c(-c3ccc(F)cc3F)cnc2s1
InChIKey: ZJKIGHOTHYACFW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Binding affinity to human PIM2
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 323.37, ALogP 2.89, HBA 6, HBD 2, PSA 68.24, QED 0.77
Compound (SMILES): Cn1nc(NC(=O)CNc2ccccc2)c2cc(Nc3ccccc3)ncc21
InChIKey: LABUOQVBWAXPSG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to Nluc-A1R (unknown origin) expressed in HEK293 cells by nanoBRET assay
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 372.43, ALogP 3.76, HBA 6, HBD 3, PSA 83.87, QED 0.48
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4CCCC4)cc3)c21
InChIKey: XEOSMOXXYGCQLD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.45, ALogP 4.25, HBA 4, HBD 2, PSA 74.33, QED 0.64
Compound (SMILES): COC(=O)c1cc(O)c2ccc(NC(=O)NCCCCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2c1
InChIKey: YPDKIXXYOHVHBD-VBHAUSMQSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of human full length recombinant his-tagged PRMT8 (61 to 394 residues) using histone H4 as substrate incubated for 20 mins in presence of [3H]-SAM by radioisotope-based filter assay
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 650.7, ALogP 1.17, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): CC(C)(C)Cc1nnc(Cc2c[nH]c3cc(F)ccc23)n1CCCc1c[nH]cn1
InChIKey: BMDUPTCQDDHGDE-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Activity Assays: Measurement of forskolin stimulated inhibition of cAMP was performed via time-resolved fluorescence resonance energy transfer (TR-FRET) LANCE assay (AD0262, PerkinElmer Life Science, Inc., Boston Mass.). Recombinant Chinese hamster ovary (CHO-K1) cells expressing human somatostatin SSTR4 cells (ES-524-CF, PerkinElmer Life Science, Inc., Boston Mass.) were thawed (37° C.), resuspended in 10 mL Hanks' balanced salt solution no phenol red (HBSS, Invitrogen, Carlsbad Calif.), and then centrifuged (150×g, 5 minutes). Cellular pellet resuspended in stimulation buffer containing HBSS 1×, HEPES 5 mM, Protease free BSA 0.1% (PerkinElmer), and 3-Isobutyl-1-methylxanthine 0.5 mM (pH 7.4) and seeded in 96-well plates at 4000 cells/well. LANCE cAMP assay was performed per manufacture instruction with assessment of respective compound, somatostatin-28 (Sigma-Aldrich Co., St. Louis, Mo.) as control agonist, against 5 μM forskolin, performed in triplicate across concentration curve. Fluorescence signal was measured at 20 hours (excitation 340 nm and emission 665 nm, 400-μs delay) via TR-FRET (FLUOSTAR Omega-F, BMG Labtech, Inc., Cary, N.C.). Data was calculated via GraphPad PRISM-5 software.
Measurement: EC50 = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 394.5, ALogP 4.43, HBA 4, HBD 2, PSA 75.18, QED 0.49
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2ccc(cc2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: UYOAPGITMAMCFT-RQTVHLMQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as maximal intracellular cAMP accumulation by fluorescence based analysis
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1107.38
Compound (SMILES): CC1=C(C(=O)O[C@H](C)c2ccccc2)C(c2ccc3c(cnn3C)c2)C(C(=O)O[C@H](C)c2ccccc2)=C(C)N1
InChIKey: MINIPTTTZPEEKT-DHIUTWEWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B2 (152 to 487 residues) (unknown origin) expressed in Escherichia coli BL21 measured for 15 mins by liquid scintillation counter method
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 535.64, ALogP 6.42, HBA 7, HBD 1, PSA 82.45, QED 0.28
Compound (SMILES): CCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)C)c2ccccc21
InChIKey: VFXALYBYKXYUIQ-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in mouse AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 316.41, ALogP 2.08, HBA 4, HBD 2, PSA 90.01, QED 0.82
Compound (SMILES): N.N.O=C(O)c1cc(-c2ccc(CN(Cc3ccccc3)Cc3ccc(-c4ccc(O)c(C(=O)O)c4)o3)o2)ccc1O
InChIKey: JLHIULJMKCWQDF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Non-competitive inhibition of human recombinant LDHB assessed as inhibition constant using varying concentration of pyruvate as substrate preincubated for 10 mins followed by substrate addition and measured every 60 sec for 10 mins in the presence of NADH by fluorescence assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 539.54, ALogP 6.22, HBA 7, HBD 4, PSA 144.58, QED 0.16
Compound (SMILES): Cc1nc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: LHMJTCJXGOQGEX-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK6/Cyclin D1 (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 477.42, ALogP 4.46, HBA 8, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): N#Cc1cc2c(-c3ccccc3)n[nH]c2c(Nc2ccccc2)n1
InChIKey: JZZUNCXKCLNTHB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to Nluc-A1R (unknown origin) expressed in HEK293 cells by nanoBRET assay
Measurement: Kd = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 311.35, ALogP 4.24, HBA 4, HBD 2, PSA 77.39, QED 0.59
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(OC)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: WUZJMSWYANTMGC-XVOCEWIJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 609.11, ALogP 2.64, HBA 11, HBD 4, PSA 143.65, QED 0.22
Compound (SMILES): C#CCN(Cc1ccc(F)cc1)c1cc(C)c(NC(=O)OC)c(C)c1
InChIKey: HXUBJZRAVCPBRH-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Time dependent inhibition of human liver microsome CYP2B6 preincubated for 0.5 hrs in presence of NADPH followed by substrate addition by LC-MS/MS method
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 340.4, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CCCCCC(C)CSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: NTBZIOLBGKVPSB-IYIYPNBDSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Binding affinity to Ghrelin in human serum expressed in HEK293T cells using NanoLuc as substrate measured after 1 hr by bioluminescence based microplate reader assay
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 3373
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2nnc(N)s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WSLRCNVNYUERND-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 389.53, ALogP 1.85, HBA 5, HBD 4, PSA 131.31, QED 0.31
Compound (SMILES): Clc1ccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: IKADGSKSFBAGRU-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Activity Assays: Measurement of forskolin stimulated inhibition of cAMP was performed via time-resolved fluorescence resonance energy transfer (TR-FRET) LANCE assay (AD0262, PerkinElmer Life Science, Inc., Boston Mass.). Recombinant Chinese hamster ovary (CHO-K1) cells expressing human somatostatin SSTR4 cells (ES-524-CF, PerkinElmer Life Science, Inc., Boston Mass.) were thawed (37° C.), resuspended in 10 mL Hanks' balanced salt solution no phenol red (HBSS, Invitrogen, Carlsbad Calif.), and then centrifuged (150×g, 5 minutes). Cellular pellet resuspended in stimulation buffer containing HBSS 1×, HEPES 5 mM, Protease free BSA 0.1% (PerkinElmer), and 3-Isobutyl-1-methylxanthine 0.5 mM (pH 7.4) and seeded in 96-well plates at 4000 cells/well. LANCE cAMP assay was performed per manufacture instruction with assessment of respective compound, somatostatin-28 (Sigma-Aldrich Co., St. Louis, Mo.) as control agonist, against 5 μM forskolin, performed in triplicate across concentration curve. Fluorescence signal was measured at 20 hours (excitation 340 nm and emission 665 nm, 400-μs delay) via TR-FRET (FLUOSTAR Omega-F, BMG Labtech, Inc., Cary, N.C.). Data was calculated via GraphPad PRISM-5 software.
Measurement: EC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 430.94, ALogP 4.95, HBA 4, HBD 2, PSA 75.18, QED 0.37
Compound (SMILES): CC(=O)N(C)c1cccnc1Nc1nc(-c2ccc(OC(C)C)cn2)ns1
InChIKey: NOIIUQYBQWFTTJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.47, ALogP 3.51, HBA 8, HBD 1, PSA 93.13, QED 0.69
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1cncc(-c2cnn3cc(-c4cnn(C(C)C)c4)c(O[C@H]4CCOC4)nc23)c1
InChIKey: XKKGIGFZDVPVNO-NGGDXUQASA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 in human whole blood assessed as reduction in phosphorylated ERK incubated for 2 hrs by plate reader analysis
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 447.5, ALogP 2.76, HBA 9, HBD 1, PSA 108.46, QED 0.48
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc12
InChIKey: ZYTJDBYJYAWQKF-MPGHIAIKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.52, ALogP 1.86, HBA 5, HBD 4, PSA 136.11, QED 0.47
Compound (SMILES): O=C1NC(Nc2ccc(F)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: ZQZULRTVXPNQNP-QPEQYQDCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 325.3, ALogP 2.49, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(NCCC(=O)OC(C)(C)C)n2)cc1
InChIKey: FQPCIIXSQCSDSG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition and measured after 20 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.43, ALogP 2.72, HBA 8, HBD 3, PSA 118.13, QED 0.64
Compound (SMILES): C[C@]1(CN2Cc3nc(-c4ccc(F)cc4)sc3C2)CN=C(N)O1
InChIKey: WUQLEOOOWJRETO-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.4, ALogP 2.37, HBA 6, HBD 1, PSA 63.74, QED 0.94
Compound (SMILES): O=C1NC(Nc2ccc(O)c(F)c2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: AKNIGLLNHUTMPO-XGICHPGQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 341.3, ALogP 2.2, HBA 6, HBD 3, PSA 92.18, QED 0.58
Compound (SMILES): COc1cc(/C=C2\N=C(Nc3ccc(N4CCCCC4)cc3)NC2=O)ccc1O
InChIKey: RXBPHXFEWBJMNT-AQTBWJFISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 392.46, ALogP 3.33, HBA 6, HBD 3, PSA 86.19, QED 0.7
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(OCC3CC3)ccc12
InChIKey: IURJTWHWLCVJAK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human N-terminal 6His-tagged TNKS2 (1030 to 1317 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.24, ALogP 1.01, HBA 3, HBD 2, PSA 74.95, QED 0.83
Compound (SMILES): C=CC(=O)N1CCC(c2cccc(OCC)c2)(c2nnn[nH]2)CC1
InChIKey: BHOBOJXXQSPCML-UHFFFAOYSA-N
Target: F-box/LRR-repeat protein 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCT2
Assay: Inhibition of GST-tagged human FBXL19 (31 to 86 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 327.39, ALogP 1.69, HBA 5, HBD 1, PSA 84, QED 0.84
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3c(Br)cccc3nc21
InChIKey: KZBOZXNEKFYHQT-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of full length Nano-luc fused PKMYT1 in human HEK-293T cells incubated for 2 hrs by cell based NanoBRET target engagement assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 426.27, ALogP 3.34, HBA 6, HBD 3, PSA 120.05, QED 0.45
Compound (SMILES): Brc1cccc(Nc2ncnc3[nH]ccc23)c1
InChIKey: CGTJZAKCIVQOPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant phosphorylation (unknown origin) preincubated for 60 mins in the presence of ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 289.14, ALogP 3.46, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): C[C@@H](N)c1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]cnc21
InChIKey: SMTRVBMWPOQGJP-SSDOTTSWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using coumarin as substrate preincubated with enzyme for 10 mins followed by NADPH addition and measured after 20 to 50 mins by fluorescence based method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.82, ALogP 2.5, HBA 5, HBD 3, PSA 92.49, QED 0.64
Compound (SMILES): CCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: QXMXIHBLICGPMG-UITAMQMPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 276.32, ALogP 2, HBA 5, HBD 1, PSA 59.92, QED 0.84
Compound (SMILES): O=C1c2ccc(-c3cnc4[nH]ccc4c3)cc2OCCN1Cc1ccc(F)cc1
InChIKey: UVLOISNMRLZTPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of human MLK3 in presence of ATP by radiometric assay
Measurement: IC50 = 4552 nM (pChEMBL 5.340000152587891)
Descriptors: MW 387.41, ALogP 4.4, HBA 3, HBD 1, PSA 58.22, QED 0.57
Compound (SMILES): O=C1NCCCCn2cc(cn2)-c2cnc3ccc(cc3c2)CCn2nc(ccc2=O)-c2ccc1c(C(F)(F)F)c2
InChIKey: PQNIGFMNUHDZKX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) in microsomes preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.56, ALogP 5.11, HBA 7, HBD 1, PSA 94.7, QED 0.29