lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)NCC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CCCCC1)c1ccccc1C
InChIKey: HUFPYGZRRXUWKV-QHCPKHFHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaphorase/resazurin coupled fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 455.53, ALogP 4.01, HBA 4, HBD 2, PSA 87.74, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(NC(=O)CCCCCCC(=O)NO)c3)n2)cc1.Cl
InChIKey: VCXVTTLIECDRQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by ion exchange filter paper method
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 490.56, ALogP 4.63, HBA 7, HBD 5, PSA 145.34, QED 0.14
Compound (SMILES): O=C(O)CCCC(=O)Nc1cc(Nc2cccc(Cl)c2)ncn1
InChIKey: DIQMCPYEEIZMCH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild type human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 334.76, ALogP 3.07, HBA 5, HBD 3, PSA 104.21, QED 0.72
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)CCC(=O)O)c2)C1
InChIKey: XBKAEYJNKRIMLA-HAVWHVHFSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1786.64
Compound (SMILES): C[C@@H](NC(=O)[C@H]1CCCCN1C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: DNLHCDOKNZPOJU-NIYFSFCBSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using fluorescein-MAP2K1 as substrate after 1 hr by electrophoretic assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 466.59, ALogP 5.1, HBA 6, HBD 2, PSA 83.04, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@@H](CCCCNC(=S)NCCC(=O)O)C(=O)Nc2cccc(O)c2)ccc1Cl
InChIKey: ZPHOHLIRKXERFJ-SFHVURJKSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) assessed as reduction in enzyme-catalyzed desuccinylation reaction
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 586.09, ALogP 1.54, HBA 7, HBD 7, PSA 199.95, QED 0.13
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(NC(=O)CCCCC(=O)NO)cc3)n2)cc1.O=C(O)C(F)(F)F
InChIKey: DICWOTWIWZRBEQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by ion exchange filter paper method
Measurement: IC50 = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 462.51, ALogP 3.85, HBA 7, HBD 5, PSA 145.34, QED 0.17
Compound (SMILES): CSc1ncc2c(n1)Nc1n[nH]c(C)c1N=C2c1cccc(F)c1
InChIKey: FKJKIYNCODEVEC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal His6-tagged KDR (790 to end residues) expressed in baculovirus infected Sf21 insect cells after 60 mins by ELISA
Measurement: IC50 = 329.5 nM (pChEMBL 6.480000019073486)
Descriptors: MW 340.39, ALogP 3.6, HBA 6, HBD 2, PSA 78.85, QED 0.43
Compound (SMILES): COC[C@@H](OC)C(=O)O[C@H](CC[C@H](C)[C@H](C[C@@H]1OC(=O)C[C@@H](O)C/C=C/C(=O)[C@H](C)[C@H](OC)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C/C[C@H](OC)[C@H]1C)OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)/C=C/N(C)C=O
InChIKey: ZYDMLFOHENLMIN-GTNGWFEESA-N
Target: Actin, alpha skeletal muscle (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P68135
Assay: Induction of rabbit skeletal muscle actin depolymerization measured after 120 mins by fluorescence assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1027.17
Compound (SMILES): CC(=O)NC1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: BZOPMVQOWIFPGU-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.99, ALogP 5.42, HBA 4, HBD 1, PSA 49.64, QED 0.43
Compound (SMILES): Cc1cn([C@H]2C[C@@H](n3cc(CN4CCN(c5cccc6[nH]c(-c7ccc(C(C)(C)C)cc7)nc56)CC4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: VNVNBGCWPMKMMQ-MPFGFTFXSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed in HEK293T cells assessed as inhibition of GnRH-induced calcium mobilization preincubated for 15 mins followed by agonist addition by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 639.76, ALogP 3.12, HBA 11, HBD 3, PSA 150.19, QED 0.24
Compound (SMILES): Cc1nc(C)c(Cn2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)s1
InChIKey: QWKOOWUDRSFHOL-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 514.63, ALogP 1.9, HBA 10, HBD 1, PSA 120.88, QED 0.4
Compound (SMILES): COc1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(OC)c2ccccc12
InChIKey: IVQPCCOVVQZHMS-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: Ki > 6140 nM (pChEMBL 5.211999893188477)
Descriptors: MW 387.41, ALogP 3.36, HBA 5, HBD 2, PSA 101.93, QED 0.67
Compound (SMILES): Clc1ccc(-c2cn3nc(-c4ccccc4)nc3s2)cc1
InChIKey: OYUFMNOKPVGJNR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (645 to 1186 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells preincubated for 10 mins followed by ATP-MgCl2 addition and measured after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 311.8, ALogP 4.78, HBA 4, HBD 0, PSA 30.19, QED 0.53
Compound (SMILES): O=c1cc(Cc2ccc(-c3cccc(F)c3)cc2)[nH]c(=O)n1O
InChIKey: XJWRAAIBPDHBKO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase strand transfer activity expressed in Escherichia coli BL21 (DE3) using 5' biotin ATGTGGAAAATCTCTAGCA primer annealed with ACTGCTAGAGATTTTCCACAT 3' Cy5 template preincubated for 10 mins followed by primer/template addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.3, ALogP 2.17, HBA 4, HBD 2, PSA 75.09, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)c2ccc(F)cc2)c(OC(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1
InChIKey: MTYPLAVRZHMQJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 477.4, ALogP 2.99, HBA 7, HBD 2, PSA 158.7, QED 0.24
Compound (SMILES): COc1cc(C)c(C(=O)NS(=O)(=O)c2cccc3cccnc23)cc1-c1ccc(C#CCO)s1
InChIKey: IGHQXATTWZGDIH-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV3 full length NS5 RdRp assessed as decrease in dsRNA levels preincubated for 20 mins followed by ss-RNA and ATTO-CTP, ATP, GTP and UTP addition measured after 120 mins by FAPA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 492.58, ALogP 3.74, HBA 7, HBD 2, PSA 105.59, QED 0.41
Compound (SMILES): CCOc1cccc(/C=C2\SC(=O)NC2=O)c1O
InChIKey: LEPYUNMUAFIPOU-TWGQIWQCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.29, ALogP 2.11, HBA 5, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): Cc1ccc(OCC(=N)N)cc1
InChIKey: GNNCNKKBHNXZED-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 589000 nM (pChEMBL 3.2300000190734863)
Descriptors: MW 164.21, ALogP 1.31, HBA 2, HBD 2, PSA 59.1, QED 0.52
Compound (SMILES): C[C@@H]1C[C@H]2CC(=O)[C@H]3CCC[N+]4([O-])CCC[C@@H]2[C@]34C1
InChIKey: YOEPIHMLGLQWOT-GKYUGCDLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.38, ALogP 2.88, HBA 2, HBD 0, PSA 40.13, QED 0.5
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5CCOCC5)cc4)c3)ccc12
InChIKey: NVGUOWLGKREETI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA based spectrophotometric method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 482.54, ALogP 4.48, HBA 6, HBD 2, PSA 92.79, QED 0.42
Compound (SMILES): N#CCC(=O)N/N=C1\C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: WPPDHWSWHZDVQN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human HepG2 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 377.38, ALogP -0.61, HBA 7, HBD 2, PSA 140.96, QED 0.67
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(-c3ccc4nc(C)oc4c3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: LPXQSBYJBKPORF-SNRMKQJTSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 433.56, ALogP 5.62, HBA 7, HBD 2, PSA 89, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1c(O)c2ccccc2oc1=O
InChIKey: KSBRMIMYFDSXKU-JXMROGBWSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of recombinant human NQO1 assessed as reduction in oxidation of NADPH to NADP+ using b-lap as substrate and NADPH in presence of 0.14% (w/v) BSA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 308.29, ALogP 3.1, HBA 5, HBD 2, PSA 87.74, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)N1CCOCC1
InChIKey: JVXCLWISZLUWPN-ZZXKWVIFSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 3 mins followed by substrate addition and measured for every 15 secs for 7 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.38, ALogP 3.09, HBA 6, HBD 3, PSA 103.37, QED 0.48
Compound (SMILES): COc1ccc(-c2ncc3c(c2F)-c2[nH]c4c(c2CC3)C(=O)NCC42CN(C)C2)cc1F
InChIKey: DCJFWTATDIDOFA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in anisomycin-stimulated human THP1 cells assessed as reduction in hsp27 phosphorylation at Ser78 by FACS analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 436.46, ALogP 3.06, HBA 4, HBD 2, PSA 70.25, QED 0.65
Compound (SMILES): Fc1cc(F)cc(Nc2nc(NC3CC(F)(F)C3)nc(-c3nc(C(F)(F)F)cs3)n2)c1
InChIKey: WGWIGBTYVJCEKX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 464.37, ALogP 5.25, HBA 7, HBD 2, PSA 75.62, QED 0.5
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)ccc1N(C)CCN(C)C
InChIKey: ZFILGZHDVYOEJM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Wild type human EGFR using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 481.6, ALogP 4.66, HBA 7, HBD 2, PSA 78.32, QED 0.27
Compound (SMILES): CNc1ccc(-c2cncc(OCc3ccc(Cl)cc3Cl)c2)cn1
InChIKey: YNERVPQZZHBGRS-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of SHIP2 (unknown origin) assessed as decrease in PIP2 production using PtdIns(3,4,5)P3 as substrate preincubated for 20 mins followed by substrate addition measured for 50 mins by malachite green staining based assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 360.24, ALogP 5.07, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): COc1ccc2c(=O)cc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)[nH]c2c1
InChIKey: SULOYNMFUTYGFY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 3.57, HBA 4, HBD 2, PSA 74.43, QED 0.61
Compound (SMILES): COc1ccccc1-c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: MNGOZUNVIHSRFP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 87300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 368.39, ALogP 5.83, HBA 5, HBD 0, PSA 61.29, QED 0.4
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCn3cc(CN(CCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)Cc4ccccc4)nn3)cc2)oc2ccccc12
InChIKey: QBGPQSPVZIFFBR-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival after 5 days by MTS assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 760.85, ALogP 8, HBA 11, HBD 0, PSA 122.06, QED 0.08
Compound (SMILES): COc1cc2c(Nc3ccc(C(=O)Nc4ccccc4)cc3)ncnc2cc1O
InChIKey: YQTIZDYSQKQTBQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora 2 (unknown origin) expressed in Sf21 insect cells incubated for 60 mins using [biotin LRRWSLGLRRWSLGLRRWSLGLRRWSLG substrate and [gamma33P]ATP by beta plate counting method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 386.41, ALogP 4.34, HBA 6, HBD 3, PSA 96.37, QED 0.47
Compound (SMILES): N#CCCN(Cc1cccs1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ANOLSLMNCAWEPA-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 channel expressed in yeast after 46 to 48 hrs by yeast growth restoration assay
Measurement: EC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 374.41, ALogP 3.87, HBA 4, HBD 0, PSA 61.17, QED 0.77
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(N3CCCCC3)c(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc21
InChIKey: CUHWZFQJNZKBNU-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of recombinant human His-tagged BRPF1 using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 482.61, ALogP 2.91, HBA 7, HBD 1, PSA 93.41, QED 0.58
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Cl)cc2)oc2c1cc(O)c1ccccc12
InChIKey: JREQXKPZKDCBPN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 366.8, ALogP 5.79, HBA 4, HBD 1, PSA 59.67, QED 0.47
Compound (SMILES): CC(C)C1NCCc2cc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)sc21
InChIKey: MJCWPISTEYQNBA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 358.44, ALogP 3.37, HBA 4, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): CCc1cc(-n2ccnc2)cnc1-c1ccc(-c2nnn[nH]2)cc1F
InChIKey: SGKZKTCGVQYGTO-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 335.35, ALogP 2.82, HBA 6, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): CCCCC(=O)n1cc(C#N)c2cccnc21
InChIKey: ALQSWGQCUXOKDP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 227.27, ALogP 2.74, HBA 4, HBD 0, PSA 58.68, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC(COc2ccccc2F)C1
InChIKey: IPAKBZFYOOUBHV-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.38, ALogP 2.25, HBA 5, HBD 0, PSA 65.07, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(CO)c2)cc1
InChIKey: SBXQJTHVCJAOBF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta in HEK293T cells expressing NFkappaB (unknown origin) assessed as reduction in TNFalpha-induced NFkappaB transcriptional activity preincubated for 30 mins before TNFaplha stimulation and measured after 6 to 8 hrs by dual-glo luciferase assay
Measurement: IC50 = 98600 nM (pChEMBL 4.010000228881836)
Descriptors: MW 319.43, ALogP 3.28, HBA 3, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1OCCN1CCN(C)CC1
InChIKey: CBNRGKWACNLOOK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R double mutant (696 to end residues) using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 553.67, ALogP 4.29, HBA 9, HBD 2, PSA 96.78, QED 0.22
Compound (SMILES): Cc1cc(Nc2nc(-c3ccccc3)nc3cc(Cl)ccc23)n[nH]1
InChIKey: XTSRHTKBGVHHDQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.8, ALogP 4.73, HBA 4, HBD 2, PSA 66.49, QED 0.57
Compound (SMILES): CCc1cccc(Nc2c(N)oc3cnccc23)c1
InChIKey: LYFPKCQSGQGJQY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 253.31, ALogP 3.72, HBA 4, HBD 2, PSA 64.08, QED 0.75
Compound (SMILES): COc1ccccc1O[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: FFOHPODZUSMLEU-CYBMUJFWSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.42, ALogP 2.27, HBA 6, HBD 0, PSA 74.3, QED 0.8
Compound (SMILES): CN(C)CCOc1cc(-c2ncc(-c3ccc(-c4cnco4)cn3)o2)nc(-c2ncc(-c3ccc(-c4cnco4)cn3)o2)c1
InChIKey: RTDXQIFIVDWYRY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by ATP competition assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 588.58, ALogP 5.77, HBA 13, HBD 0, PSA 155.26, QED 0.19
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Oc3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: BWDGROPAFQXXFI-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Budgerigar/Hokkaido/1/1977 H4N6)
UniProt: Q6XV28
Assay: Inhibition of Influenza A virus A/duck/Guangdong/674/2014(H5N6) neuraminidase N6 using fluorogenic MUNANA as substrate preincubated for 10 mins followed by substrate addition measured after 40 to 60 mins by fluorescence-based assay
Measurement: IC50 = 4250.33 nM (pChEMBL 5.369999885559082)
Descriptors: MW 466.58, ALogP 4.43, HBA 5, HBD 3, PSA 96.89, QED 0.45
Compound (SMILES): COc1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)cc1
InChIKey: UUVGBZCAFLGQMI-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 424.52, ALogP 3.63, HBA 5, HBD 1, PSA 71.77, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc(Cl)c3)CC2)cc(C(C)(C)C)c1O
InChIKey: RYQSPKQMKQUAEH-ZHACJKMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 511.15, ALogP 7.07, HBA 3, HBD 2, PSA 52.57, QED 0.39
Compound (SMILES): CN(C(=O)c1ccc(S(=O)(=O)O)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIKey: CRKURCSXYQWAAI-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated for 1 to 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 2682 nM (pChEMBL 5.570000171661377)
Descriptors: MW 506.59, ALogP 3.02, HBA 8, HBD 1, PSA 121.52, QED 0.41
Compound (SMILES): Cc1cc(-c2nn(C)c3ncnc(N)c23)ccc1NC(=O)Cc1cccc(C(F)(F)F)c1
InChIKey: OZFBYCLZOSDZRU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 440.43, ALogP 4.12, HBA 6, HBD 2, PSA 98.72, QED 0.5
Compound (SMILES): CN1CCOC(Cn2cnc(-c3cc(C(=O)O)ccn3)c2)C1
InChIKey: XVIKJBZPEYLLFN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 302.33, ALogP 0.97, HBA 6, HBD 1, PSA 80.48, QED 0.91
Compound (SMILES): Cc1cc(O)c([C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(/C=C/CC(=O)NC(CO)(CO)CO)cc1
InChIKey: WAGGTDZMNGCBAU-VBTOMVMISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-methyl-alpha-D-glucopyranoside uptake after 1 hr by microbeta counting method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 563.67, ALogP -0.24, HBA 10, HBD 9, PSA 190.94, QED 0.18
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)cc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: BLRDIJFMERWYRD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 645.05, ALogP 6.64, HBA 4, HBD 1, PSA 94.99, QED 0.16
Compound (SMILES): CCNC(=N)NCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QYXCZSKFCDEULM-ZTTXAYQISA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as increase Ca2+ mobilization after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 829.96, ALogP -2.79, HBA 10, HBD 12, PSA 311.85, QED 0.03
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: CJCBWQCRDCQWAI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 7.97 nM (pChEMBL 8.100000381469727)
Descriptors: MW 693.71, ALogP 6.37, HBA 10, HBD 1, PSA 117.04, QED 0.15
Compound (SMILES): CCn1c(=O)c(C)nc2cc(C(=O)Nc3cccnc3-n3cccn3)ccc21
InChIKey: NALXKUPPOLZRBS-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of recombinant human His-tagged BRPF1 using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 2.56, HBA 7, HBD 1, PSA 94.7, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OC(C)(C)C(=O)N3)cc1
InChIKey: BKHKZTADEAIZJN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 BD1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells using H-SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK-Biotin-OH as substrate after 2.5 hrs by AlphaScreen assay
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 346.41, ALogP 2.91, HBA 4, HBD 2, PSA 84.5, QED 0.89
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C
InChIKey: MLXHCYJPYIYWBF-KLSDWBHSSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human Jurkat cell lysate using Suc-LLVY-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 538.64, ALogP 3.16, HBA 7, HBD 2, PSA 120.03, QED 0.35
Compound (SMILES): COc1ccc(Cl)cc1OC1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: USCDUCKPLVZLPN-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 397.84, ALogP 2.53, HBA 6, HBD 0, PSA 74.3, QED 0.77
Compound (SMILES): Brc1ccccc1-c1cc2ccccc2o1
InChIKey: IAGOMAGOPUUWSQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 15 mins followed by substrate addition and measured over 15 mins by Amplex red reagent based fluorimetric assay
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 273.13, ALogP 4.86, HBA 1, HBD 0, PSA 13.14, QED 0.62
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc(C(C)CC)cc1
InChIKey: GGCWVKNRVMEGET-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant human PDE7A using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 455.56, ALogP 3.15, HBA 8, HBD 1, PSA 100.15, QED 0.51
Compound (SMILES): CCCCNC(=O)O[C@@H](C#N)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C)on1
InChIKey: VRLYEGWARGLUIM-CHLMOITFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: A0A1D8D5K2
Assay: Inhibition of EV71 3C protease expressed in Escherichia coli BL21(DE3) using NMA-IEALFQGPPK(DNP)FR as substrate preincubated for 0.5 hrs followed by substrate addition by fluorescence assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 570.62, ALogP 2.28, HBA 8, HBD 4, PSA 175.45, QED 0.27
Compound (SMILES): Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1C1CCCCC1
InChIKey: HEFJOHMZPWFPGT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by [3H]dofetilide binding displacement assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.58, ALogP 5.92, HBA 3, HBD 0, PSA 17.4, QED 0.64
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C1CCCCC1
InChIKey: OTXFTSZZTMLEKQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 370.5, ALogP 3.22, HBA 6, HBD 1, PSA 75.94, QED 0.87
Compound (SMILES): COc1cccc(CC(=O)N2CCc3cc(-c4nn(C)c5ncnc(N)c45)ccc32)c1
InChIKey: BDBSRJJIANRRCC-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 414.47, ALogP 2.75, HBA 7, HBD 1, PSA 99.16, QED 0.55
Compound (SMILES): CCNS(=O)(=O)c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(C)=O)CC3)n2c1
InChIKey: CWXCFIKWIFWHEG-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 476, ALogP 2.62, HBA 6, HBD 1, PSA 87.02, QED 0.59
Compound (SMILES): Cc1cc(Nc2c(N)oc3cnccc23)ccc1Cl
InChIKey: XMVLUDJEPRQDRU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 273.72, ALogP 4.12, HBA 4, HBD 2, PSA 64.08, QED 0.74
Compound (SMILES): c1ccc2c(CCn3cnc(-c4cc(-c5c[nH]nn5)ccn4)c3)cccc2c1
InChIKey: MSVYMBSJDYYFOX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 366.43, ALogP 4.13, HBA 5, HBD 1, PSA 72.28, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Nc2ccc(F)cc2)c(O)c([N+](=O)[O-])c1
InChIKey: JYHLTIJXWVWYDU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 370.32, ALogP 1.73, HBA 6, HBD 4, PSA 164.66, QED 0.36
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(S(=O)(=O)N2CC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)cc1F
InChIKey: OPMXDDWXEVOCNS-ZDUSSCGKSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 552.55, ALogP 3.34, HBA 8, HBD 1, PSA 118.56, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)n1cccc1-c1cc2nc(-c3ccco3)c(-c3ccco3)nc2cc1Br
InChIKey: MAGPQTBEMOSFCM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 506.36, ALogP 7.16, HBA 7, HBD 0, PSA 83.29, QED 0.26
Compound (SMILES): O=C(CCN1CCCCC1)Nc1cc(-c2ccco2)c2oc(-c3ccco3)nc2c1
InChIKey: VQXMXFJGYUKBGZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation counting method
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 405.45, ALogP 5.16, HBA 6, HBD 1, PSA 84.65, QED 0.48
Compound (SMILES): O=C1N/C(=N\c2ccc(O)cc2)S/C1=C\c1cc2ccccc2[nH]1
InChIKey: PIEWBHILYKXHPX-YBEGLDIGSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using IKKtide as substrate after 20 mins by [gamma-33P]-ATP based radiometric assay
Measurement: IC50 = 97400 nM (pChEMBL 4.010000228881836)
Descriptors: MW 335.39, ALogP 3.77, HBA 4, HBD 3, PSA 77.48, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)cc1NC(=O)C1(c2cc(NCCCN3CCN(C)CC3)ncn2)CC1
InChIKey: GZCIDSUBIQFYQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 630.11, ALogP 5.43, HBA 7, HBD 3, PSA 102.49, QED 0.26
Compound (SMILES): CCCNC(=O)c1ccc(CN(C)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: AAOVWMQILKLPHR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 376.84, ALogP 3.16, HBA 4, HBD 3, PSA 89.87, QED 0.72
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
InChIKey: MPUQHZXIXSTTDU-SFUIVIKGSA-N
Target: NEDD8-activating enzyme E1 regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE1 (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 443.53, ALogP 2.06, HBA 8, HBD 3, PSA 132.36, QED 0.53
Compound (SMILES): COc1ccc(C(=O)c2cn(CC3CCOCC3)c3c(O)cccc23)cc1
InChIKey: SXDMYMPKIVFCAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 365.43, ALogP 4.01, HBA 5, HBD 1, PSA 60.69, QED 0.69
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C(C)C)CC3)c2cc1OC
InChIKey: PPXVSOGXFSSQQC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 442.61, ALogP 3.07, HBA 8, HBD 1, PSA 65.99, QED 0.73
Compound (SMILES): Clc1cc(Cl)cc(CN[C@H]2C[C@@H]2c2ccccc2)c1
InChIKey: WXZWKKGNGJXJFP-CVEARBPZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 292.21, ALogP 4.64, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): COc1cc(Br)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: BLKDIABUNZWHMB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 404.22, ALogP 3.32, HBA 6, HBD 1, PSA 86.47, QED 0.68
Compound (SMILES): c1cc(-c2ccc(NCCCN3CCCCC3)c(OCCN3CCCCC3)c2)ccc1CN1CCCCC1
InChIKey: VRCXWVOKIOIRNA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild type APP695 assessed as reduction in amyloid beta (1 to 40) level after 24 hrs by ELISA method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 518.79, ALogP 6.49, HBA 5, HBD 1, PSA 30.98, QED 0.32
Compound (SMILES): Cc1nccn1-c1ccc(-c2ccc(-c3nnn[nH]3)cc2Cl)cc1
InChIKey: UKOXDWDRGIINEO-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 336.79, ALogP 3.68, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): CCCCCCCCCCC[C@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
InChIKey: AHLBNYSZXLDEJQ-WKAQUBQDSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate after 20 mins
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 495.75, ALogP 6.88, HBA 5, HBD 1, PSA 81.7, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](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](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(CCC(N)=O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: XPCLAEZZZWGJKG-IIQVFVSRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 4050.51
Compound (SMILES): CC1NCCc2cc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)sc21
InChIKey: ANXZOJPKYNUICG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 330.39, ALogP 2.74, HBA 4, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): CCCCNC(=O)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1
InChIKey: REEZZYJOUMRVAK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His6-tagged human GSK-3beta expressed in Baculovirus infected SF9 cells using prephosphorylated-GS2 polypeptide as substrate after 30 mins by kinase-Glo reagent based luminescence assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 489.6, ALogP 5.9, HBA 5, HBD 1, PSA 92.55, QED 0.24
Compound (SMILES): COc1cc(CCc2cc(NC(=O)N3CCCc4ccc(C=O)nc43)n[nH]2)cc(OC)c1
InChIKey: RZZVBWUSLJOAEN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (388 to 802 residues) (unknown origin) using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 435.48, ALogP 3.4, HBA 6, HBD 2, PSA 109.44, QED 0.55
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@H](c2c[nH]c3ccccc23)C1
InChIKey: GQMOLXVFQYSYAG-ZDUSSCGKSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.43, ALogP 3.07, HBA 4, HBD 1, PSA 71.63, QED 0.77
Compound (SMILES): CCCC(C)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: PGXKVCTXUZHTHO-ADSZBJKRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5'-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 490.7, ALogP 4.92, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): COCC(=O)N[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: OBCGTQQKGFROBG-QAQDUYKDSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 494.06, ALogP 4.18, HBA 8, HBD 3, PSA 97.4, QED 0.48
Compound (SMILES): Cc1cc(C)cc(Nc2cc(NC3CCC3)c3ncc(C(N)=O)n3n2)c1
InChIKey: KHHOUSOYYOKZNO-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of [3H]-(R)-N-(1-(3-(8-methyl-5-(methylamino)-8H-imidazo[4,5-d]thiazolo[5,4-b]pyridin-2-yl)phenyl)ethyl)-2-(methylsulfonyl)benzamide from N-terminal His-tagged TYK2 JH2 domain (unknown origin) after 30 mins by scintillation proximity assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 350.43, ALogP 3.15, HBA 6, HBD 3, PSA 97.34, QED 0.66
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2ccc(COc3cccc4ccccc34)cc2)cc1F
InChIKey: JBDFIYPKAZCAEH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell microsomes using PGH2 as substrate assessed as reduction in PGE2 production preincubated for 15 mins followed by substrate addition and measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 418.38, ALogP 6.04, HBA 5, HBD 0, PSA 95.51, QED 0.28