lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ncc(C[Se]c3ccccc3)[se]2)cc1
InChIKey: MBPSISFLTWFAQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 456.29
Compound (SMILES): Cc1nsc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIKey: YGASMFPIDZFMKN-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 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 445.49, ALogP 4.68, HBA 8, HBD 2, PSA 88.51, QED 0.65
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(C[C@H](N)C(=O)O)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: BFIAJKLCFJUQJN-WGLZUUKSSA-N
Target: Sialidase A (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P62575
Assay: Inhibition of Streptococcus pneumoniae NanA using Neu5Acalpha2-3GalbetapNP as substrate after 30 mins by colorimetric assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 429.39, ALogP -3.81, HBA 11, HBD 7, PSA 230.35, QED 0.2
Compound (SMILES): Nc1oc2c(-c3ccncc3)nc(F)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: KRHLVCLYPZEVBB-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 6.698999881744385)
Descriptors: MW 372.76, ALogP 5.15, HBA 5, HBD 2, PSA 76.97, QED 0.49
Compound (SMILES): CN1CCN(c2nc(N)nc(CN3C(=O)NC(C)(C)C3=O)n2)CC1
InChIKey: MTEBWILPILYDAN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4R expressed in Sf9 cell membranes co-expressed with G protein Gai2 and Gb1gamma2 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 14610 nM (pChEMBL 4.829999923706055)
Descriptors: MW 334.38, ALogP -0.96, HBA 8, HBD 2, PSA 120.58, QED 0.68
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(C(=O)C3CC3)CC2)c1
InChIKey: KNMRIKNBAPXZOV-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 466.59, ALogP 4.73, HBA 5, HBD 0, PSA 50.08, QED 0.41
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccncc2)C(CO)C(C)(C)C3)n1
InChIKey: FLUGOBGURCWOFJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 expressed in Sf9 insect cells using casein as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1413 nM (pChEMBL 5.849999904632568)
Descriptors: MW 334.42, ALogP 3.43, HBA 5, HBD 1, PSA 63.83, QED 0.8
Compound (SMILES): COc1c(/C=C/C(=O)NCC(C)O)c(NS(=O)(=O)c2cccs2)cc2c1OCO2
InChIKey: SHZVLTZSNDWCMV-AATRIKPKSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to N-terminal GST-tagged CNK PHD (unknown origin) by SPR assay
Measurement: Kd < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.5, ALogP 1.8, HBA 8, HBD 3, PSA 123.19, QED 0.53
Compound (SMILES): CN([C@@H](CC(=O)O)C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: ZQDHFXPGPXSPHG-NRFANRHFSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 684.64, ALogP 5.53, HBA 6, HBD 3, PSA 152.52, QED 0.14
Compound (SMILES): CN(c1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN4C(=O)CCC4C3)n2c1)S(C)(=O)=O
InChIKey: HDJDNEKSLMTFSZ-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 522.46, ALogP 3.51, HBA 6, HBD 0, PSA 78.23, QED 0.51
Compound (SMILES): Cc1cc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)ccn1
InChIKey: JEYPXSLUBGYPNN-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 6.698999881744385)
Descriptors: MW 368.8, ALogP 5.32, HBA 5, HBD 2, PSA 76.97, QED 0.51
Compound (SMILES): CNS(=O)(=O)Nc1nnc2cc(OCC3C[C@@H]4C[C@@H](C3)C4(C)C)c(C3CC3)cn12
InChIKey: VAZNYAUQBNANQM-HUUCEWRRSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from recombinant human NaV1.7 expressed in HEK293 cell membranes coexpressing Nav beta1 subunit after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 419.55, ALogP 2.93, HBA 6, HBD 2, PSA 97.62, QED 0.72
Compound (SMILES): CC(C)(O)C(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: FMZBTTMJMADFRB-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 489.02, ALogP 4.74, HBA 5, HBD 1, PSA 61.08, QED 0.44
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)NS(=O)(=O)c2ccccc21
InChIKey: YYIVNSAPNZZANB-LCYFTJDESA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in African green monkey COS7 cell membranes using CDP-star as substrate pretreated for 5 to 10 mins followed by substrate addition and measured after 15 to 20 mins by spectrophotometric method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 319.77, ALogP 2.86, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): CCS(=O)(=O)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: GTOJNDBICFELBO-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 505.6, ALogP 4.04, HBA 7, HBD 0, PSA 101.06, QED 0.28
Compound (SMILES): Oc1ccc(C2=NN(c3ccc(Cl)cc3)C(c3cccc(Cl)c3)C2)cc1
InChIKey: VTPGYBNMLSMRMN-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant GST-fused PKCzeta (unknown origin) expressed in HEK293 cells using myelin basic protein as substrate measured after 40 mins in presence of [gamma32P]ATP by phosphorimaging analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 383.28, ALogP 6.05, HBA 3, HBD 1, PSA 35.83, QED 0.6
Compound (SMILES): Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1-c1ccc(F)cc1
InChIKey: KDDMSZINJMDMMC-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 388.33, ALogP 4.09, HBA 5, HBD 1, PSA 72.28, QED 0.54
Compound (SMILES): COc1cc2[nH]c(=O)c(C(=O)Nc3cc(C(=O)NC(CCN)c4ccsc4)ccc3Cl)cc2cn1.Cl
InChIKey: GOZCVPLRBYURGE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human full-length recombinant GST-tagged DYRK1B expressed in baculovirus expression system using RRRFRPASPLRGPPK as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 511.99, ALogP 3.72, HBA 7, HBD 4, PSA 139.2, QED 0.28
Compound (SMILES): CC(Oc1ccc(C(C)(C)C)cc1)C(=O)NN
InChIKey: BZNCKHGNOQBBRO-UHFFFAOYSA-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 236.31, ALogP 1.74, HBA 3, HBD 2, PSA 64.35, QED 0.48
Compound (SMILES): Cc1ncc(Cc2cc(CO)cc(C(F)(F)F)c2)c(N)n1
InChIKey: OOKDCRCMINAGGV-UHFFFAOYSA-N
Target: Thiamine transporter ThiT (SINGLE PROTEIN), Lactococcus lactis subsp. cremoris (strain MG1363)
UniProt: A2RI47
Assay: Binding affinity to wild-type Lactococcus lactis MG1363 N-terminal His8-tagged ThiT expressed in Lactococcus lactis NZ9000 by isothermal calorimetric titration method
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 297.28, ALogP 2.47, HBA 4, HBD 2, PSA 72.03, QED 0.91
Compound (SMILES): CCCCCCCCCCC[C@H](C[C@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
InChIKey: AHLBNYSZXLDEJQ-JVYGEBFASA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 495.75, ALogP 6.88, HBA 5, HBD 1, PSA 81.7, QED 0.09
Compound (SMILES): CC1(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)COC1
InChIKey: VEZDMIMSGPNWTR-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 = 2155 nM (pChEMBL 5.670000076293945)
Descriptors: MW 388.49, ALogP 2.21, HBA 5, HBD 1, PSA 71.77, QED 0.7
Compound (SMILES): O=C(c1ccc(-c2ccc3cc[nH]c3c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: ZNOUPJIEZUHFMR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate after 20 mins in presence of NAD+ by radio-flow detector based analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 373.36, ALogP 5.25, HBA 3, HBD 2, PSA 53.09, QED 0.38
Compound (SMILES): c1ccc(COc2ccc(CN[C@H]3C[C@@H]3c3ccccc3)cc2)cc1
InChIKey: MKOWAQITSPSWIC-PKTZIBPZSA-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 = 154.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 329.44, ALogP 4.91, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): C[C@H](Nc1nc(Nc2ccnc(C3(C#N)CC3)c2)nc(-c2cccc(C(C)(F)F)n2)n1)C(F)(F)F
InChIKey: WLTAGDRBXBZXAG-LBPRGKRZSA-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 490.44, ALogP 5.1, HBA 8, HBD 2, PSA 112.3, QED 0.44
Compound (SMILES): COc1cc2c(N3CCN(S(=O)(=O)N(C)C)CC3)nc(N(C)C)nc2cc1OCc1ccccc1
InChIKey: JKRXFDBDWVMOAO-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 500.63, ALogP 2.21, HBA 8, HBD 0, PSA 91.34, QED 0.47
Compound (SMILES): C[Si](C)(C)c1onc(-c2ccc(F)cc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: CKZXGSXFPSXIRT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 390.51
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)c2ccccc2C(F)(F)F)CC12CC2
InChIKey: ZTRZZGYGAQSCON-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.42, ALogP 3.72, HBA 4, HBD 1, PSA 65.12, QED 0.71
Compound (SMILES): Clc1ccccc1/C=N/Nc1nc2ccccc2n2cnnc12
InChIKey: HNGMTAVPVNQMFE-GIJQJNRQSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 using supercoiled pHOT1 DNA as substrate after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 322.76, ALogP 3.38, HBA 6, HBD 1, PSA 67.47, QED 0.46
Compound (SMILES): CCCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]3Cc4cn(nn4)CCO[C@@H]4C[C@@H]5OB(O[C@@H]5C4)[C@H](C)NC3=O)[C@@H](C)O)cc2)cc1
InChIKey: UYYDYDUMCJEUAY-SCIPOGDUSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibition of Escherichia coli type 1 signal peptidase lepB preincubated for 10 mins followed by Dabcyl-VGGTATAYGAFSRPGLE-(EDANS)-OH substrate addition measured after 2 hrs by FRET based assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 885.87
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC[C@H](C(=O)O)C3)ncnn12
InChIKey: ODOUKSLXIJAFFG-AWEZNQCLSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA polymerase
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 471.44, ALogP 3.43, HBA 8, HBD 1, PSA 101.44, QED 0.49
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccc(C#N)cc1
InChIKey: GYKLJJLDPACPEE-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 = 4225 nM (pChEMBL 5.369999885559082)
Descriptors: MW 419.51, ALogP 3.49, HBA 5, HBD 1, PSA 86.33, QED 0.52
Compound (SMILES): C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc([S@](=N)(=O)C3CC3)cc2)ncc1C(F)(F)F
InChIKey: UELYDGOOJPRWGF-SRQXXRKNSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of GST-tagged recombinant human CDK1/GST-tagged human cyclin B expressed in Sf-9 cells incubated for 10 mins by scintillation counting method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 430.45, ALogP 3.96, HBA 7, HBD 3, PSA 108.19, QED 0.61
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)c1ccc(-n2cccn2)cc1
InChIKey: MIEGANLRVQXVHP-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 = 2954 nM (pChEMBL 5.53000020980835)
Descriptors: MW 496.54, ALogP 4.09, HBA 6, HBD 1, PSA 80.36, QED 0.37
Compound (SMILES): CNc1nc(N[C@@H]2[C@@H]3CC[C@H]2CN(c2cc(C)ncn2)C3)nc2c1C(C)(C)CN2c1ccc(F)cc1
InChIKey: HHXRPRGSDLJKSA-FEJSZKPUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production after 60 mins by cell based AlphaLisa assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 488.62, ALogP 4.51, HBA 8, HBD 2, PSA 82.1, QED 0.54
Compound (SMILES): CN1CCC(OC2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C2)CC1
InChIKey: FRSFCDJFAFDIGA-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 354.43, ALogP 0.9, HBA 6, HBD 0, PSA 68.31, QED 0.8
Compound (SMILES): Clc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CCN2CCOCC2)cc1
InChIKey: XGMQSWJEIOGHJQ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.94, ALogP 5.2, HBA 4, HBD 0, PSA 29.77, QED 0.45
Compound (SMILES): CC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnn4ccc([C@H]5CC[C@H](C(N)=O)CC5)c34)CC2)CC1
InChIKey: OPTJVJBJJXSDBL-IFSQOONMSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 467.62, ALogP 2.38, HBA 7, HBD 2, PSA 108.86, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)c2coc3ccc(/C=C/C(=O)OCCN(C)C)cc3c2=O)cc1C
InChIKey: UFUJGMUUZMRBHG-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production by amplex red-based fluorescence assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 434.49, ALogP 3.78, HBA 6, HBD 1, PSA 88.85, QED 0.45
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)cc1
InChIKey: QRKXSUYRUDXDOB-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.51, ALogP 5.71, HBA 5, HBD 1, PSA 51.22, QED 0.47
Compound (SMILES): CN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)CCc3cnc(N)nc3-4)cc2)CC1
InChIKey: UCMHWTCNZYSHSD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full-length human CDK2/N-terminal GST-tagged Cyclin A2 (1 to 432 residues) expressed in Baculovirus expression system using FAM-P8/P18 as substrate measured after 40 mins
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 416.49, ALogP 1.75, HBA 8, HBD 2, PSA 113.16, QED 0.66
Compound (SMILES): CC(CC(=O)O)CC(=O)n1c(CCCCCc2ccccc2)cc2ccc(Cl)cc21
InChIKey: XXWHGMDCPDKQJW-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 425.96, ALogP 6.39, HBA 3, HBD 1, PSA 59.3, QED 0.38
Compound (SMILES): Cc1cccc2c1ccc1c3occ(C)c3c(=O)oc(=O)c21
InChIKey: KHARNRTVXDAWSR-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human CE1 using o-NPA as substrate
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 292.29, ALogP 3.67, HBA 4, HBD 0, PSA 60.42, QED 0.5
Compound (SMILES): Cc1csc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)cc2)n1
InChIKey: ICWVDOKYVQZMSY-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 391.42, ALogP 5.33, HBA 4, HBD 2, PSA 54.02, QED 0.62
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCc3ccccc3Cl)cn2)c1
InChIKey: NZRXUQUWPPLOHA-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 327.77, ALogP 3.54, HBA 4, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)NC(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)CC(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: ZMLOGPQPGQFMDA-VQUDOYLJSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VIPR2 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 1.334 nM (pChEMBL 8.880000114440918)
Descriptors: MW 3643.21
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)C2(c3ccccc3)CC2)cc1
InChIKey: SGNVQIGYVYFLHY-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) co-expressed in baculovirus infected sf9 cells using (FAM)-labeled acetylated peptide substrate after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.43, ALogP 4.33, HBA 3, HBD 3, PSA 84.22, QED 0.57
Compound (SMILES): O=C(Cc1ccccc1)Nc1cncc(-c2cc(-c3cccnc3)cs2)c1
InChIKey: XXTRJPVJIAZBBR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant full length human Dyrk1A expressed in Baculovirus expression system using KKISGRLSPIMTEQ as substrate in presence of ATP
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 371.47, ALogP 5.05, HBA 4, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(C)C
InChIKey: LXQTWGANRYSOOA-FUBBUTDDSA-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 508.62, ALogP 3.19, HBA 6, HBD 2, PSA 110.8, QED 0.43
Compound (SMILES): Cn1nc(-c2ccccc2)cc1Cc1cncc(O)c1
InChIKey: GGCDWSJYRSGYOJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPTLC analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 265.32, ALogP 2.78, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): CC1CCCC1N(CC(C)(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)S(C)(=O)=O
InChIKey: KYLZZESBCKZMBL-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 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 450.55, ALogP 4.27, HBA 4, HBD 1, PSA 62.54, QED 0.61
Compound (SMILES): O=C(CN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIKey: FDSBLWKKDJSSNF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 900.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 447.51, ALogP 4.25, HBA 5, HBD 0, PSA 66.65, QED 0.56
Compound (SMILES): O=c1[nH]c2ccc(C3=NN=C(NCCc4ccccc4)SC3)cc2[nH]1
InChIKey: XTTWMJNRIDQJMR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 351.44, ALogP 2.5, HBA 5, HBD 3, PSA 85.4, QED 0.67
Compound (SMILES): COc1cc2nc(N3CC(C)CC(C)C3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: APQPFEQJXYKGEB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 489.66, ALogP 5.21, HBA 7, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(N[C@H]2C[C@@H]2c2ccccc2)s1
InChIKey: PBQMAHAGYINQRT-MNOVXSKESA-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 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 260.32, ALogP 3.62, HBA 4, HBD 1, PSA 55.17, QED 0.67
Compound (SMILES): Clc1ccc(-c2nc3ccc(-c4ccccc4)nn3c2CN2CCOCC2)cc1
InChIKey: YWEPBIDVCQSSBY-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.9, ALogP 4.55, HBA 5, HBD 0, PSA 42.66, QED 0.5
Compound (SMILES): CC(C)(O)C(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(NS(C)(=O)=O)cn23)CC1
InChIKey: NUBFDFMELNTETA-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 540.47, ALogP 3.09, HBA 7, HBD 2, PSA 107.25, QED 0.5
Compound (SMILES): O=c1cc(Sc2ccc(-c3ccc(Cl)cc3)cc2)[nH]c(=O)n1O
InChIKey: YRKZRWRATWQURO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 346.8, ALogP 3.25, HBA 5, HBD 2, PSA 75.09, QED 0.56
Compound (SMILES): Cc1c(OCC(O)CN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: OJDVWGXCETZZLV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 635.67, ALogP 3.45, HBA 10, HBD 3, PSA 133.56, QED 0.21
Compound (SMILES): FC(F)c1csc(-c2nc(NC3CCC(F)(F)C3)nc(NC3CCC(F)(F)C3)n2)n1
InChIKey: VSPSEEIARINUPO-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 7.300000190734863)
Descriptors: MW 452.43, ALogP 5.13, HBA 7, HBD 2, PSA 75.62, QED 0.59
Compound (SMILES): CN(c1ccc(-c2ccc(F)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1
InChIKey: TVOYGKIUEVWKBY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in CHO cell membranes after 90 mins by micro-beta counting
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 358.46, ALogP 3.73, HBA 5, HBD 2, PSA 61.28, QED 0.88
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)nc2)o1
InChIKey: NKGOFWDSBBVHLO-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: Kd > 75000 nM (pChEMBL 4.125)
Descriptors: MW 343.77, ALogP 4.38, HBA 5, HBD 1, PSA 77.25, QED 0.76
Compound (SMILES): COc1ccc([C@H](C)NC(=O)N(C)C2CCN(C3CCc4cc(-c5cc(C)ncn5)ccc43)CC2)c(Cl)c1Cl
InChIKey: OVJABMMCUGWJCQ-SXMXNQBWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 568.55, ALogP 6.62, HBA 5, HBD 1, PSA 70.59, QED 0.36
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1
InChIKey: VUBJWHGJFHLEDL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of TEV cleavage site-fused-GST tagged BRD4(BD1) (unknown origin) using SGRGK(Ac)CGK(Ac)-GLGK(Ac)GGAK(Ac)RHRKVG-peptide after 3 hrs by HTRF assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 508.56, ALogP 1.32, HBA 8, HBD 3, PSA 147.95, QED 0.34
Compound (SMILES): CC(=O)N1CCN(c2ccc(/C=C/c3cc(O)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: VILMRRHNJITEKR-NSCUHMNNSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 402.5, ALogP 3.48, HBA 5, HBD 1, PSA 61.6, QED 0.66
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccco2)C1=O
InChIKey: OOPACPMUASDAFF-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK2-alpha/beta expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD peptide as substrate after 15 mins by capillary electrophoresis method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 438.52, ALogP 5.23, HBA 7, HBD 2, PSA 126.55, QED 0.36
Compound (SMILES): CNC(=O)c1cc(-c2nccc3c(Nc4ccc(F)c(F)c4)c(N)oc23)ccn1
InChIKey: TYQUDJYPXIHFPT-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 6.698999881744385)
Descriptors: MW 395.37, ALogP 3.85, HBA 6, HBD 3, PSA 106.07, QED 0.48
Compound (SMILES): Nc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cn1
InChIKey: FHQDBJHRQZGYOZ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO assessed as reduction in enzyme-mediated chlorination by measuring reduction in HOCl formation preincubated for 10 mins followed by H2O2/NaCl addition and measured at 30 secs time interval for 5 mins by APF dye based fluorescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 289.55, ALogP 4.42, HBA 3, HBD 1, PSA 48.14, QED 0.83
Compound (SMILES): N#Cc1cc(F)ccc1-c1nnc(CCC(=O)Nc2ccc3c(c2)c2ccccc2n3CCF)o1
InChIKey: SALDZYCPUBFYLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from beta-galactosidase reporter fused human CB2 receptor expressed in CHOK1 cell membranes after 1 hr by scintillation spectrometric analysis
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 471.47, ALogP 5.4, HBA 6, HBD 1, PSA 96.74, QED 0.34
Compound (SMILES): CCCCCCCOc1ccc(C(=O)N[C@H]2CCOC2=O)cc1
InChIKey: MIQOJRRMMZMEPQ-INIZCTEOSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity at Pseudomonas aeruginosa LasR expressed in Escherichia coli DH5alpha assessed as inhibition of protein interaction with OdDHL after 1.5 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 319.4, ALogP 3.08, HBA 4, HBD 1, PSA 64.63, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)cc1OC
InChIKey: CBYXBMFHPGIEFI-WLRTZDKTSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 451.91, ALogP 5.27, HBA 5, HBD 1, PSA 73.86, QED 0.35
Compound (SMILES): C=C(C)c1cn2c(CN3CCOCC3)c(-c3ccc(Cl)cc3)nc2cn1
InChIKey: MXOQUVLAYXDMLE-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 368.87, ALogP 3.92, HBA 5, HBD 0, PSA 42.66, QED 0.7
Compound (SMILES): Cn1cc(-c2ccncc2)cc(N)c1=O
InChIKey: KXFHELHAHLKBTH-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human Mps1 using fluorescence-labeled H236 peptide as substrate after 60 to 90 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 236400 nM (pChEMBL 3.630000114440918)
Descriptors: MW 201.23, ALogP 1.03, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nc2ccn(COCc3ccccc3)c12
InChIKey: YKLUIHDRLLWUGN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 3B reverse transcriptase infected in human MT4 cells assessed as protection against virus-induced cytotoxicity by MTT assay
Measurement: EC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 650.81, ALogP 6.37, HBA 10, HBD 1, PSA 122.37, QED 0.17
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnn3ccc(C4CCOCC4)c23)CC1
InChIKey: VSHLMINWRIQBFE-WKILWMFISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 343.48, ALogP 2.91, HBA 6, HBD 1, PSA 54.69, QED 0.92
Compound (SMILES): Cn1cc(C(=O)NCCC2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: WYPXVHAHDLVPFA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 375.52, ALogP 4.21, HBA 3, HBD 1, PSA 37.27, QED 0.7
Compound (SMILES): C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCOCCNS(=O)(=O)c3ccc(Oc4c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc4F)cc3)cc2)c(F)c1)C(=O)N=C(N)N
InChIKey: GHQYKAJIBVMCEJ-JEVCVBCSSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human 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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1269.32
Compound (SMILES): CCn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(CC)c1=O
InChIKey: HSODJMGBIACYNG-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 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 351.43, ALogP 1.03, HBA 6, HBD 1, PSA 90.17, QED 0.87
Compound (SMILES): CCCNS(=O)(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1
InChIKey: KLJOSKSBXRKFSE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as reduction in LPS-stimulated IL-1beta levels pre-incubated with LPS for 4.5 hrs followed by incubation for 30 mins in presence of ATP and measured after 30 mins by ELISA
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 410.92, ALogP 3.01, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCC1C2CC3CC(C2)CC1C3
InChIKey: QKYJTOQRNVBDKV-RYJASOEVSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 807.99, ALogP 5.11, HBA 8, HBD 6, PSA 184.19, QED 0.12
Compound (SMILES): NC(=S)N/N=C1\CNc2ccccc21
InChIKey: CTBAJOWZFJGIKF-XYOKQWHBSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes in presence of (+)-pentazocine by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 206.27, ALogP 0.65, HBA 3, HBD 3, PSA 62.44, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)Nc1nc(-c2cc(F)ncc2Cl)cs1
InChIKey: MYSSXTDGZVCINP-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.78, ALogP 4.34, HBA 5, HBD 1, PSA 64.11, QED 0.83
Compound (SMILES): CC(F)(F)c1cc(Nc2nc(NC3CC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1
InChIKey: NBLZOFNGJDPRRM-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 487.38, ALogP 5.41, HBA 7, HBD 2, PSA 88.51, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)noc2C(=O)c2ccccc2)cc1
InChIKey: FZDDUHDBNREJIR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.45, ALogP 4.78, HBA 5, HBD 0, PSA 77.24, QED 0.43
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](N([C@@H](C(=O)O)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: AUHUXVLDUOKEKU-STXXVOARSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured every 10 secs for 15 mins by fluorescence assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 663.7, ALogP 2.54, HBA 12, HBD 1, PSA 189.11, QED 0.26
Compound (SMILES): Nc1cc(CF)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: SKQMYXYADSSFMC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus after 1 hr by TR-FRET displacement assay
Measurement: Ki = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 375.41, ALogP 0.66, HBA 9, HBD 1, PSA 102.52, QED 0.83
Compound (SMILES): COc1ccc2c(c1)nc(N)n2-c1nc(N2CCOC[C@H]2C)cc(C2(S(C)(=O)=O)CC2)n1
InChIKey: NYBGLUYNHLNPCP-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa cell nuclear extract using GST-fused p53N66 as substrate preincubated for 10 mins followed by ATP addition and measured after 1 hr by ELISA
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 458.54, ALogP 1.67, HBA 10, HBD 1, PSA 125.46, QED 0.61
Compound (SMILES): COc1cc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)ccc1OCCCCn1ccnc1
InChIKey: QIPBRWXQEMBQCO-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase 1 in Sprague-Dawley rat spleen microsomal fraction assessed as decrease in bilirubin formation using biliverdin reductase as substrate after 60 mins by spectrophotometric method
Measurement: IC50 = 56610 nM (pChEMBL 4.25)
Descriptors: MW 549.64, ALogP 5.91, HBA 9, HBD 2, PSA 116.08, QED 0.18
Compound (SMILES): [N-]=[N+]=NCCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: JFEKYQYTYUYGEH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 351.36, ALogP 4.17, HBA 5, HBD 0, PSA 97.43, QED 0.26
Compound (SMILES): CCCc1nc2c(NS(C)(=O)=O)cccc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(\C)c1noc(=O)[nH]1
InChIKey: INFSWHCVCBIGBA-OVVQPSECSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma transfected in HEK293BENA cells after 24 hrs by steady glo-luciferase reporter gene assay
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 571.66, ALogP 4.96, HBA 8, HBD 2, PSA 132.11, QED 0.28
Compound (SMILES): NCCOCCOCCNC(=O)COc1ccc2c(c1)c(C(=O)c1cccc3ccccc13)cn2CCN1CCOCC1
InChIKey: PVZSHOBRYRIEHR-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.71, ALogP 2.84, HBA 9, HBD 2, PSA 117.28, QED 0.15