lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCCc2cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)ccc21
InChIKey: UHDIXFRAXAVSTN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His tagged recombinant BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 436.51, ALogP 5.41, HBA 4, HBD 0, PSA 41.37, QED 0.55
Compound (SMILES): Cc1ccn2ccnc2c1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1
InChIKey: HGCWZNZSOQLIHR-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 403.56, ALogP 4.48, HBA 6, HBD 0, PSA 36.67, QED 0.5
Compound (SMILES): Nc1ccc([N+](=O)[O-])cc1-c1nc2ccccc2n(Cc2ccccc2)c1=O
InChIKey: IIQHWNBHBBWOHU-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in rat FRT cells
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 372.38, ALogP 3.6, HBA 6, HBD 1, PSA 104.05, QED 0.33
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: LYUHXLDJCYYUNT-MHZLTWQESA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 co-expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 5.63 nM (pChEMBL 8.25)
Descriptors: MW 527.63, ALogP 3.48, HBA 5, HBD 5, PSA 124.35, QED 0.14
Compound (SMILES): COCOc1ccc(C(=O)C(CCC2CCN(Cc3cccc(C)c3)CC2)C(C)=O)cc1OC
InChIKey: PIBKIWWEVNRSMO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 467.61, ALogP 5.07, HBA 6, HBD 0, PSA 65.07, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3cc(-c4c(-c5ccc(F)cc5)nc(SC)n4C)ccn3)cc2)c1C
InChIKey: WOTWLRUBONIHLC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-His tagged human p38alpha expressed in Escherichia coli assessed as reduction in ATF2 phosphorylation measured after 60 mins by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 592.7, ALogP 7.44, HBA 7, HBD 3, PSA 100.94, QED 0.12
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C3CC3)n([C@@H]3CCCNC3)c2n1
InChIKey: DAGZBPRGFBEYDJ-SECBINFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 353.25, ALogP 3.24, HBA 4, HBD 2, PSA 72.94, QED 0.89
Compound (SMILES): O=c1[nH]c(=S)c(C2c3ccccc3CCc3ccccc32)cn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: MFGKEMSOMNGZEC-YVSJQLSUSA-J
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Displacement of (E)-2-((5-(7-Chloro-2-((3-((2-(6-(3-(5,5-difluoro-7,9-dimethyl-5H-5-lambda4,6-lambda4-dipyrrolo[1,2-c:2,1-f ][1,3,2]diazaborinin-3-yl)-propanamido)hexanamido)ethyl)amino)-3-oxopropyl)amino)-4Hbenzo[5,6]cyclohepta[1,2-d]thiazol-4-yl)-2-oxo-4-thioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)-N-(1H-tetrazol-5-yl)thiazole-4-carboxamide from human N-terminal NLuc-tagged P2Y2R expressed in human 1321N1 cells incubated for 1 hr by furimazine-based NanoBRET assay
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 759.39, ALogP 3.39, HBA 11, HBD 7, PSA 238.07, QED 0.09
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3c(F)cc(C#CC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC.[I-]
InChIKey: NIERUOACYBGPDK-UHFFFAOYSA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 581.68, ALogP 6.42, HBA 6, HBD 0, PSA 39.52, QED 0.13
Compound (SMILES): N#Cc1ccc(Nc2nccc(OCc3ccc(F)cc3)n2)cc1
InChIKey: WDGTYPMWEQYXNZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 > 81000 nM (pChEMBL 4.0920000076293945)
Descriptors: MW 320.33, ALogP 3.81, HBA 5, HBD 1, PSA 70.83, QED 0.77
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccccc1)c1cn(Cc2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc12
InChIKey: OOVAAFLATYDMLI-UMSFTDKQSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl-XL (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 648.18, ALogP 6.86, HBA 5, HBD 2, PSA 97.27, QED 0.17
Compound (SMILES): C[C@H]1CCCN1c1ccc(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)nn1
InChIKey: HNMBEFKZQJIICJ-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 421.95, ALogP 2.63, HBA 6, HBD 0, PSA 69.64, QED 0.76
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(NCC23CCCN2CCC3)cc1F
InChIKey: BRJWQEKEJOMSRV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval by PatchXpress electrophysiology assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 415.49, ALogP 2.66, HBA 7, HBD 2, PSA 87.22, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: BKXGAUBREGVJQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 386.46, ALogP 3.21, HBA 7, HBD 2, PSA 107.2, QED 0.72
Compound (SMILES): Oc1ccc(-c2cc3c(Cl)c(O)cc(O)c3[se]2)cc1
InChIKey: VINSAJMEZSKTRY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 339.64
Compound (SMILES): COCCN1C(=O)c2cc(-c3nc(Nc4ccnn4C)ncc3C)cn2C[C@H]1C
InChIKey: MLMCYOUMLZXVEE-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated RSK levels
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.47, ALogP 2.22, HBA 8, HBD 1, PSA 90.1, QED 0.69
Compound (SMILES): CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: MRKABLNBZHJEAO-IFLLZMBLSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1045.41
Compound (SMILES): CN1CCN(c2nc(N)nc(Cc3c[nH]c4ccccc34)n2)CC1
InChIKey: UJCHUXZLJMJSPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Raclopride from human 5-HT1AR expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 323.4, ALogP 1.28, HBA 6, HBD 2, PSA 86.96, QED 0.75
Compound (SMILES): O=C(Nc1cc2nc(-c3c(Cl)cccc3Cl)[nH]c2cn1)C1CC1
InChIKey: UZIYSXSDZNNLDO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 347.21, ALogP 4.28, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): O=C(NCc1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](SS[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cccc(F)c5)nn4)[C@H]3O)[C@@H]2O)nn1)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: YHNWVDACWGLHHK-CGABMMIYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin-3 expressed in Escherichia coli BL21(DE3) in presence of BSA by direct fluorescence polarization titration assay
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 973.97, ALogP 1.63, HBA 22, HBD 9, PSA 306.35, QED 0.07
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: MXZRHPHRSQJCML-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 377.41, ALogP 4.49, HBA 2, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](Cc2cc3ccccc3n2C(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: OLTSVJGGKJSSFL-NDEPHWFRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 579.7, ALogP 6.56, HBA 7, HBD 0, PSA 90.2, QED 0.17
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
InChIKey: BLMDZTJHXQWVJS-CRAIPNDOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cell membranes
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 402.46, ALogP 2.91, HBA 7, HBD 0, PSA 96.93, QED 0.67
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CCCC(O)C3)c2n1
InChIKey: BXKIPOGUQCAVMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.1, ALogP 3.52, HBA 4, HBD 2, PSA 81.14, QED 0.68
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OCCCC(F)(F)F)cc1
InChIKey: WSQBYDZANOSFBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition of CP55940-induced [35S]GTPgammaS binding preincubated for 1 hr followed by CP55940 addition and subsequent incubation with [35S]GTPgammaS measured after 30 mins by scintillation spectrometry
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 555.43, ALogP 7.01, HBA 5, HBD 1, PSA 59.39, QED 0.3
Compound (SMILES): Cc1cc2c(cc1C)-c1occc1C(=O)C2=O
InChIKey: FLETXTFDOXWLOT-UHFFFAOYSA-N
Target: NADPH--cytochrome P450 reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P16435
Assay: Substrate activity at CPR in human L02 cells assessed as CPR-mediated one-electron reduction of compound by measuring cell growth inhibition treated for 24 hrs measured after 72 hrs by MTT assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 226.23, ALogP 2.94, HBA 3, HBD 0, PSA 47.28, QED 0.65
Compound (SMILES): COc1ccc(CN2CCCN(Cc3ccccc3)[C@@H](C)C2)cc1
InChIKey: DQXPNGAYKBRAHC-SFHVURJKSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 324.47, ALogP 3.79, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): O=C(Cc1ccc(NC(=O)CCCCC(=O)Nc2ccccc2)cc1)NO
InChIKey: WNIVNAQREARKSQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 18:0 as substrate by Amplex Red PLD assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.42, ALogP 2.87, HBA 4, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): CC(C)c1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc2n(C)c1=O
InChIKey: CTQQHQOKIYCGHI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (556 to 688 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.46, ALogP 3.33, HBA 5, HBD 1, PSA 91.96, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncnc(-c3cn(C)c4ccccc34)c2OC)c(OC)cc1N(C)CCN(C)C
InChIKey: KMDNWAUDOVJOOM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR L858R mutant expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 529.65, ALogP 4.52, HBA 9, HBD 2, PSA 96.78, QED 0.27
Compound (SMILES): COc1ccc(F)c(-c2ccc3c(NC(=O)c4ccc(N5CCCN(C)CC5)cc4)n[nH]c3c2)c1F
InChIKey: DXIOQMYZLOTSFT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA based spectrophotometric analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 491.54, ALogP 4.91, HBA 5, HBD 2, PSA 73.49, QED 0.42
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCCCCC(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
InChIKey: MQDHFQDXUAWWEF-UMSFTDKQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 617.75, ALogP 6.08, HBA 5, HBD 5, PSA 138.34, QED 0.08
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OCCn1nccc1C)CC(=O)N2
InChIKey: QVVJXNKRJAXPAL-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 393.41, ALogP 1.45, HBA 9, HBD 2, PSA 128.43, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(OC(=O)c2c(-c3ccccc3)sc3c2CCCC3)cc1
InChIKey: ZBQFFZVOKTYLJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by ADHP probe-based fluorescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 413.52, ALogP 4.16, HBA 5, HBD 1, PSA 86.46, QED 0.51
Compound (SMILES): CCc1ccc(OCC(=O)Nc2cccc(C(=O)OC)c2)cc1
InChIKey: NHQHUFPZVRJKEV-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 313.35, ALogP 3.05, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): CCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIKey: VVAIUXGEZUTKDN-KSVNGYGVSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in HEK293T cells pre-incubated for 10 mins before radioligand addition and measured 90 mins after radioligand addition by micro beta scintillation counting analysis relative to control
Measurement: Ki = 6.25 nM (pChEMBL 8.199999809265137)
Descriptors: MW 476.95, ALogP 1.13, HBA 10, HBD 4, PSA 134.42, QED 0.4
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3ccc(CC#N)c(-c4ccccn4)c3)o2)c1
InChIKey: ZIKVYDDNZDVYHF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using substrate after 30 mins in presence of [gamma-33P]ATP by liquid scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 474.54, ALogP 5.02, HBA 8, HBD 1, PSA 118.11, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)C[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: BPIRVFVIWLUPCM-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.42, ALogP 3.58, HBA 4, HBD 1, PSA 67.76, QED 0.86
Compound (SMILES): CNCc1cccc(OCc2ccc3c(C)cc(N)nc3c2)c1
InChIKey: XVIFXVGFIDKFPS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human full-length nNOS expressed in Escherichia coli BL21(DE3) assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 307.4, ALogP 3.42, HBA 4, HBD 2, PSA 60.17, QED 0.76
Compound (SMILES): CCCCN1CCN(c2cccc(C#N)c2)CC1
InChIKey: SYYRUOMUJYFAJE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 243.35, ALogP 2.48, HBA 3, HBD 0, PSA 30.27, QED 0.81
Compound (SMILES): Cn1c(CNc2cccc(C(=O)NCc3ccccc3)c2)nnc1-c1ccncc1
InChIKey: ACHYMSFHZAUMEM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 398.47, ALogP 3.42, HBA 6, HBD 2, PSA 84.73, QED 0.5
Compound (SMILES): O=C(NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1cccc(-c2cccs2)c1
InChIKey: YABCZTCFQUWVEM-CPLTYXLBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4 dye-based fluorescence assay
Measurement: EC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 552.66, ALogP 2.57, HBA 11, HBD 5, PSA 154.65, QED 0.17
Compound (SMILES): C[C@@]1(c2cc(CNCC(F)(F)F)c(F)cc2F)CCSC(N)=N1
InChIKey: OAANHBKIQRWYQJ-ZDUSSCGKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 353.36, ALogP 3.28, HBA 4, HBD 2, PSA 50.41, QED 0.82
Compound (SMILES): COC(=O)[C@@H]1CC(=O)C(O)=C2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: LRXVBPQEYMEGJW-QYPUPQSQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.42, ALogP 3.26, HBA 7, HBD 1, PSA 103.04, QED 0.78
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(F)c(C#Cc4cncc5ccccc45)c3)cc2C(F)(F)F)CC1
InChIKey: IWAIRGHIYWNQTE-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 after 60 mins by ELISA method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 546.57, ALogP 5.79, HBA 4, HBD 1, PSA 48.47, QED 0.26
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)cc1)C(C(=O)OCc1ccccc1)=C(C)N2
InChIKey: RVYKPIDWJIKYLX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to N-terminal hexa histidine-tagged human BRD4 BD1 extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant incubated for 1 hrs by fluorescence polarization assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 431.49, ALogP 3.44, HBA 6, HBD 2, PSA 93.19, QED 0.6
Compound (SMILES): Oc1ccc(Nc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: LDNWIEUVFNOYAL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 385.47, ALogP 4.47, HBA 6, HBD 3, PSA 75, QED 0.45
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)c(=O)n(C3CCCC3)n2)cc1Cl
InChIKey: SSBBKOUZPIUVLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation and luminescence counting method
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 466.03, ALogP 5.69, HBA 4, HBD 1, PSA 63.99, QED 0.63
Compound (SMILES): COc1ccccc1CN(C)CCN1C(=O)c2ccccc2C1=O
InChIKey: ABOGSLJHOFIYPP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 324.38, ALogP 2.42, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): CC1(C)CCC(NCC(C)(C)CCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: JSBXUFQJCIWBMY-IHLOFXLRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 502.79, ALogP 6.45, HBA 4, HBD 2, PSA 40.19, QED 0.41
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ccc(S(=O)(=O)C(F)(F)F)cc4)C3)c(N)c2c1C
InChIKey: BYWYVYLMHOEEBG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 485.51, ALogP 2.8, HBA 8, HBD 2, PSA 118.28, QED 0.58
Compound (SMILES): CC(C)(C)CN(Cc1ccc(/C=C/CN2CCC(N3CCCCC3)CC2)cc1)c1ccnc(C#N)n1
InChIKey: PBNCMMUOTWZQFN-BQYQJAHWSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at human TDAG8 expressed in human HeLa cells assessed as inhibition of IBMX-induced cAMP accumulation preincubated for 10 mins followed by IBMX addition measured after 15 mins by using batch column chromatography
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 486.71, ALogP 5.36, HBA 6, HBD 0, PSA 59.29, QED 0.5
Compound (SMILES): CN(C)CCCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccc(F)cc2)N1c1ccc(C2CCCCC2)cc1
InChIKey: GDGSKOUHHNEEIO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometry based Ellman method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 597.82, ALogP 7.79, HBA 5, HBD 1, PSA 51.18, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cc(Cl)cc(Cl)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: BPOCRPUQBGZHJD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR2 (403 to 822 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.22, ALogP 6.55, HBA 7, HBD 2, PSA 94.6, QED 0.3
Compound (SMILES): CN(C)C(=O)c1cn(Cc2ccc(/C=C/C(=O)NO)cc2)c2ccccc12
InChIKey: MVLWIZHSAGUWJK-VAWYXSNFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal GST-tagged HDAC2 expressed in insect cells using RHKK(Ac) as substrate after 60 mins by fluorimetric method
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 363.42, ALogP 2.91, HBA 4, HBD 2, PSA 74.57, QED 0.42
Compound (SMILES): COc1ccc(Br)c2c1B(O)O[C@@H]2CN.Cl
InChIKey: JYZKWKWTMMNSLH-OGFXRTJISA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Inhibition of cytoplasmic LeuRS in human HepG2 cells assessed as reduction in protein synthesis preincubated for 48 hrs followed by L-[14C]leucine addition measured after 3 hrs by liquid scintillation counting analysis
Measurement: EC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 271.91
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: SXSUHWZPZOJQGS-LVXPXGLXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 976.19, ALogP 1.09, HBA 9, HBD 9, PSA 277.12, QED 0.07
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3cccc([N+](=O)[O-])c3)ccc2S1
InChIKey: HQRCRSUNHDSZOA-LLVKDONJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as inhibition of LPS-stimulated TNFalpha production
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 390.42, ALogP 3.02, HBA 8, HBD 3, PSA 116.97, QED 0.31
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5cc(Br)cc(C(F)(F)F)c5)CC4)cc3)c12
InChIKey: NEJHRDWZMTYHKT-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 13.22 nM (pChEMBL 7.880000114440918)
Descriptors: MW 558.36, ALogP 5.95, HBA 4, HBD 4, PSA 112.9, QED 0.23
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccnnc2)C3=O)ccc2c1COC2=O
InChIKey: IOZVPGANFCJIPQ-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 422.49, ALogP 2.01, HBA 7, HBD 1, PSA 95.86, QED 0.75
Compound (SMILES): CN(CC(N)=O)Cc1cccc(-c2ccc(N3CCOCC3)cc2)n1.Cl.Cl
InChIKey: YLVYLFINMUBIJU-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP-1 expressed in CHO cells using 14C-benzylamine as substrate preincubated for 20 mins followed by substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 340.43, ALogP 1.5, HBA 5, HBD 1, PSA 71.69, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: QAUZVAOGKLECFY-GSXXRBPTSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Mixed-type competitive inhibition of Xanthine oxidase (unknown origin) assessed as enzyme-inhibitor complex preincubated for 3 mins followed by xanthine addition by Lineweaver-Burk plot method
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 475.45, ALogP 3.75, HBA 7, HBD 6, PSA 160.46, QED 0.17
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc[nH]2)cc(OC)c1
InChIKey: JRNKIQJLCLVLOY-AATRIKPKSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 257.29, ALogP 2.93, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SPVXUHWQTUSPIV-UGEPRTESSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1006.22
Compound (SMILES): Cn1c2ccc(C#C[Si](C)(C)C)cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: LLVORZMBIPLKFP-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 542.78
Compound (SMILES): C[C@@H](O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CCN(CCO)CC4)cc3)ccc21)C(=O)NO
InChIKey: OOTGSKWICQBRFF-PHXCCWLDSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 492.62, ALogP 1.03, HBA 7, HBD 5, PSA 108.3, QED 0.21
Compound (SMILES): Cn1ccnc1CN1CCC(COc2cccc3nc(N)nc(N)c23)CC1
InChIKey: UNJNHNJFBVMSKW-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of recombinant flag-tagged DcpS (unknown origin) decapping activity assessed as reduction in hydrolysis of m7GpppG to m7G using unlabeled cap structure as substrate after 30 secs by PEI cellulose thin-layer chromatographic assay
Measurement: IC50 = 9.38 nM (pChEMBL 8.029999732971191)
Descriptors: MW 367.46, ALogP 1.82, HBA 8, HBD 2, PSA 108.11, QED 0.71
Compound (SMILES): Cc1ccc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)cc1
InChIKey: BDOPEDDOCMUQNE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 290.33, ALogP 3.51, HBA 4, HBD 1, PSA 67.6, QED 0.63
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)Nc3ccc(C(=O)O)cn3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: MRZXDXCOGHOUHD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 620.54, ALogP 7.47, HBA 6, HBD 3, PSA 122.13, QED 0.15
Compound (SMILES): c1ccc(CN(CCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)Cc2ccccn2)nc1
InChIKey: FODFMARAGBOYGZ-NOCHOARKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 546.76, ALogP 5.75, HBA 6, HBD 1, PSA 57.18, QED 0.23
Compound (SMILES): COC(=O)CNC(=O)c1cnc2c(SSc3cccc4cc(C(=O)NCC(=O)OC)cnc34)cccc2c1
InChIKey: KWDAVAFOLMHSLD-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.62, ALogP 3.39, HBA 10, HBD 2, PSA 136.58, QED 0.24
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC2CC3(COC3)C2)cc1F
InChIKey: WJAUGBYKEAKDEA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 403.89, ALogP 3.33, HBA 6, HBD 2, PSA 80.32, QED 0.8
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3c(F)cccc3F)nc12
InChIKey: BOQWFKMQRKXDTI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level pretreated for 15 mins followed by agonist addition for 30 mins and subsequent forskolin stimulation measured after 30 mins
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 463.51, ALogP 4.22, HBA 7, HBD 1, PSA 72.92, QED 0.59
Compound (SMILES): Cc1[nH]c(-c2ccccc2Nc2ccccc2)cc1C(N)=O
InChIKey: UBFGQVREMCMKPU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 291.35, ALogP 3.83, HBA 2, HBD 3, PSA 70.91, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: OBBOHGGJBDMFNU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.69, ALogP 6.96, HBA 1, HBD 2, PSA 41.13, QED 0.5
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CCCCC2C(F)(F)F)cc1
InChIKey: KYZQXHZOEMCUEZ-NMXAJACMSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 541.52, ALogP 5.7, HBA 3, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): Cc1cnc(-c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)c(C4CCC(=O)N4C)cc3[nH]2)s1
InChIKey: FSFGCNSEUFOTBJ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 10 mM glucose by G6PDH coupled spectrophotometric assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 482.59, ALogP 4.48, HBA 7, HBD 1, PSA 105.25, QED 0.45
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3cc(-c4ccc(C(F)(F)F)cn4)[nH]c3cc2C2CCC(=O)N2C)cc1
InChIKey: NJMQGAPDEDUCFJ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 2.5 mM glucose by G6PDH coupled spectrophotometric assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 543.57, ALogP 6.13, HBA 5, HBD 1, PSA 92.36, QED 0.32
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2cccc(O)c2)CC2CCCC2)c1
InChIKey: YWMWRDBVOUGRLJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 339.48, ALogP 4.38, HBA 3, HBD 2, PSA 43.7, QED 0.75
Compound (SMILES): CCOC(=O)[C@@H]1C[C@@H]1Cc1cc(OC)c(OC)c(Br)c1Br
InChIKey: ZCLLRMAUZWJJOZ-WCBMZHEXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 422.11, ALogP 3.97, HBA 4, HBD 0, PSA 44.76, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)N[C@H]1CCC[C@H]1CNc1cc(Cl)ccc1C(=O)O
InChIKey: KOHMGERIGIVBEC-FZMZJTMJSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human whole blood assessed as reduction in LPS-induced PGE2 production preincubated for 30 mins followed by LPS addition measured after 20 to 24 hrs by LC-MS analysis
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.86, ALogP 3.78, HBA 3, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: CRZVLUCELMROJU-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 490.61, ALogP 6.14, HBA 3, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(C(C)N3CCCC3)[nH]c(=O)c2s1
InChIKey: MWPKVVFLQRKJCI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.43, ALogP 2.84, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): C[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccc(Cl)cn1.NC(CO)(CO)CO
InChIKey: VVDGMQQCPKOQKT-SBSPUUFOSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 397.21, ALogP 3.91, HBA 6, HBD 1, PSA 94.56, QED 0.68
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1ncco1
InChIKey: WYQSOSKRGKZWFS-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 337.4, ALogP 3.67, HBA 5, HBD 1, PSA 60.06, QED 0.6
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2ccc3ccccc3n2)c(O)c1
InChIKey: MMODGRRBRUIVOP-JLHYYAGUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 318.42, ALogP 4.96, HBA 3, HBD 1, PSA 36.36, QED 0.72
Compound (SMILES): O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: OAAZMUGLOXGVNH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 341.45, ALogP 1.94, HBA 3, HBD 2, PSA 60.77, QED 0.88
Compound (SMILES): FC(F)(F)c1nncn1C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: DZFUPZUTRUTINK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 569.62, ALogP 4.52, HBA 10, HBD 1, PSA 100.88, QED 0.33
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCC6(CCN(C)C6)C5)c(C)c4)nc32)C1
InChIKey: FDDRAKJBCBUOAW-HJYWNDIWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 295.7 nM (pChEMBL 6.53000020980835)
Descriptors: MW 642.78, ALogP 5.17, HBA 8, HBD 1, PSA 97.38, QED 0.38
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cnsc2)C3=O)ccc2c1COC2=O
InChIKey: VTSFSHDICXCEIS-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 427.53, ALogP 2.67, HBA 7, HBD 1, PSA 82.97, QED 0.76
Compound (SMILES): O=C1CCc2ccc(OCCCCCN3CCN(c4ccccn4)CC3)cc2N1
InChIKey: BCSQVUXITOSZGN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 394.52, ALogP 3.34, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1ccc2c(Sc3cccc(C(=O)O)n3)c(C)n(-c3cnn(C)c3)c2c1
InChIKey: MBAOKDCORYOFPP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 378.46, ALogP 4.23, HBA 6, HBD 1, PSA 72.94, QED 0.58
Compound (SMILES): C[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2ccc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: YJNABEPRKICIQG-QMMMGPOBSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 441.38, ALogP 2.6, HBA 9, HBD 3, PSA 151.19, QED 0.43
Compound (SMILES): CC(C)N1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: QFRXYVHBUZCNBB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 315.42, ALogP 1.7, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): O=C(C[C@]1(O)CC[C@@H](Cc2ccc(F)cc2)CC1)Nc1ccc2[nH]c(=O)oc2c1
InChIKey: KQKYIUVHVBZFBO-FVUUGDKNSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B expressed in Hek293 cells co-expressing mouse NR1 assessed as inhibition of glutamic acid/glycine-induced intracellular Ca2+ levels measured after 1 day post induction by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 398.43, ALogP 3.75, HBA 4, HBD 3, PSA 95.33, QED 0.61
Compound (SMILES): COc1ccc(C2C(C#N)=C(NC(=O)CN3CCOCC3)Oc3c2c(=O)oc2ccccc32)c(OC)c1
InChIKey: QFSMQUYPCTZUKZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate measured for 6 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.51, ALogP 2.52, HBA 9, HBD 1, PSA 123.26, QED 0.51
Compound (SMILES): O=c1n(Cc2ccc(Cl)cc2)c2sc3c(c2c2ncnn12)CCN(CC1CC1)C3
InChIKey: KGQCLTUHOICIST-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A1 (unknown origin) assessed as decrease in FAM-cAMP hydrolysis after 1 hr by IMAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.95, ALogP 3.58, HBA 7, HBD 0, PSA 55.43, QED 0.5
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(N(C)c3cccc(C)c3)ncn2)c1
InChIKey: PQHGUXUTWMYRTR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 383.48, ALogP 3.2, HBA 6, HBD 2, PSA 87.22, QED 0.68