lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCOc1ccc(Nc2ncc3nc([S+]([O-])c4ccccc4)n(C4CCOCC4)c3n2)cc1
InChIKey: ACJQJXPYSDZRGZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P21860
Assay: Inhibition of EGFR L858R mutant (unknown origin) using poly (Glu, Tyr) as substrate after 40 mins by kinase-glo plus luminescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 506.63, ALogP 4.03, HBA 9, HBD 1, PSA 100.39, QED 0.34
Compound (SMILES): O=[N+]([O-])c1cnc(-c2ccccc2)nc1Oc1cccc2ocnc12
InChIKey: GTMGZNSLPYDNLS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.29, ALogP 3.99, HBA 7, HBD 0, PSA 104.18, QED 0.41
Compound (SMILES): NC(=O)c1cccc2c(NCc3c(F)cccc3C(F)(F)F)nc(NCc3ccn[nH]3)nc12
InChIKey: NSTKLYAOBSRRSN-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 459.41, ALogP 3.83, HBA 6, HBD 4, PSA 121.61, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3ncn(-c4ccc(I)cc4)c3n2)c(OC)cc1N(C)CCN(C)C
InChIKey: BSYAGXNEKVDKDC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 612.48, ALogP 4.29, HBA 9, HBD 2, PSA 100.44, QED 0.2
Compound (SMILES): CNC(=O)c1ccc(Sc2cccc(NC(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)nc1
InChIKey: ZEDXUXNZASYJAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) using MEK1 as substrate measured after 2 hrs by ELISA
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 530.52, ALogP 6.44, HBA 4, HBD 3, PSA 66.05, QED 0.26
Compound (SMILES): CCN(CCCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccccc1N(C)C
InChIKey: JOHBYXXBYTWFQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 443.61, ALogP 4.45, HBA 7, HBD 0, PSA 46.94, QED 0.41
Compound (SMILES): COc1ncc(-c2cc(O[C@@H]3CCN(CC4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: YWXXCCIDACZLSL-GOSISDBHSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 516.62, ALogP 2.29, HBA 10, HBD 1, PSA 120.7, QED 0.48
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Cl)nc(Nc2ccc(C#N)cc2)c1
InChIKey: JOLKRTYFENOFDC-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 400.87, ALogP 6.3, HBA 5, HBD 1, PSA 81.73, QED 0.4
Compound (SMILES): C=Cc1cnc(Nc2ccc(OCCCOCCCCOCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)nc1NCCCN(C)C(=O)C1CCC1
InChIKey: ZZXFSWBJZNXJED-CRHSMECVSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Binding affinity to human full length wild-type TBK1 expressed in mammalian expression system
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1040.34
Compound (SMILES): Cc1c(-c2cc(Cl)cc(Cl)c2)nn(C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c1-c1ccc2c(ccn2C)c1
InChIKey: UHEZVZGGAKOYPQ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 575.5, ALogP 7.14, HBA 5, HBD 2, PSA 89.15, QED 0.21
Compound (SMILES): COC[C@H]1CN[C@@H]2CC[C@@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: DRKVKHDMRAXUGE-JMSVASOKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to human DAT
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 300.23, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COc1ccccc1OC(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1
InChIKey: ONTVHQCNANDOIU-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 556.47, ALogP 3.07, HBA 7, HBD 2, PSA 131.47, QED 0.34
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Nc1ccccc1)C(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChIKey: HJGRKAJQXZFDMO-NRFANRHFSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate measured at 20 secs interval over 900 secs by fluorimetric assay
Measurement: Ki = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 509.57, ALogP 2.3, HBA 7, HBD 3, PSA 149.81, QED 0.18
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(NCC2CCCO2)nc(Nc2ccc(C#N)cc2)n1
InChIKey: GNUUDTQLQOUKSN-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 466.55, ALogP 5.63, HBA 8, HBD 2, PSA 115.88, QED 0.41
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)C(=O)N2CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc3c(F)c(F)cc(F)c3F)CC2)c1
InChIKey: WRXHAZYPEFDJCL-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 609.57, ALogP 3.33, HBA 6, HBD 3, PSA 142.11, QED 0.23
Compound (SMILES): NC(=O)c1cccc2c(NCc3c(F)cccc3C(F)(F)F)cc(NCc3cn[nH]c3)nc12
InChIKey: WOOMWMIPRMBWRH-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 458.42, ALogP 4.44, HBA 5, HBD 4, PSA 108.72, QED 0.31
Compound (SMILES): COc1ccc2cc(-c3c(C)c(-c4cc(Cl)cc(Cl)c4)nn3Cc3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: IWIMGBRILABVGD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 588.49, ALogP 7.25, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): COc1ccccc1Sc1c(C)c2c(N)nc(N)nc2n1C
InChIKey: OXBQXSXKYSCHQC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis jirovecii
UniProt: Q9UUP5
Assay: Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and NADPH
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 315.4, ALogP 2.6, HBA 7, HBD 2, PSA 91.98, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1)Nc1ccccc1
InChIKey: NTJSBSWXCDFDAL-CAOOACKPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 477.54, ALogP 6.92, HBA 3, HBD 2, PSA 58.56, QED 0.31
Compound (SMILES): Cc1ccc(CN2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cc1
InChIKey: YMPZMUVBFZSCSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 529.48, ALogP 6.42, HBA 6, HBD 0, PSA 50.08, QED 0.26
Compound (SMILES): CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1noc2c1CCc1ccccc1-2
InChIKey: JVXKZQAWRUJEGY-KRWDZBQOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.43, ALogP 2.39, HBA 7, HBD 1, PSA 99.25, QED 0.64
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCn3ccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: CNHYQGJAVGDHDM-GXYXSIBPSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS/15 mg/ml HSA by luciferase reporter gene assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 637.95, ALogP 9.52, HBA 4, HBD 2, PSA 67.15, QED 0.22
Compound (SMILES): CCn1c(Sc2cccc(OC)c2)c(C)c2c(N)nc(N)nc21
InChIKey: ULDSMDKWSKBCEI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis jirovecii
UniProt: Q9UUP5
Assay: Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and NADPH
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 329.43, ALogP 3.08, HBA 7, HBD 2, PSA 91.98, QED 0.76
Compound (SMILES): Oc1ccc(-c2csc(-c3ncccn3)n2)cc1
InChIKey: LSTXYJKINYUARS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in supersomes (unknown origin) using 7-methoxy-4-trifloromethyl coumarone as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 5715.79 nM (pChEMBL 5.239999771118164)
Descriptors: MW 255.3, ALogP 2.97, HBA 5, HBD 1, PSA 58.9, QED 0.76
Compound (SMILES): CCN(CCCCCCN1C(=O)c2cc(OC)c(OC)cc2S1(=O)=O)Cc1ccccc1
InChIKey: LCXPVSLQRYRJGH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 460.6, ALogP 3.93, HBA 6, HBD 0, PSA 76.15, QED 0.45
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: UURCNFMOUYLTAP-PPZNNJKBSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to recombinant RED-NHS labelled BCL6 BTB domain (unknown origin) C8Q/C67R/C84N triple mutant expressed in Escherichia coli Rosetta BL21 (DE3) incubated for 30 mins under dark condition by microscale thermophoresis method
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 744.94, ALogP 0.37, HBA 10, HBD 10, PSA 215.06, QED 0.16
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIKey: XPRIHUBUXBQAHX-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866-end residues) in presence of ATP
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 402.44, ALogP 1.77, HBA 7, HBD 1, PSA 125.33, QED 0.51
Compound (SMILES): Nc1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(=O)c2ccccc2Cl)s1
InChIKey: MJISOQVXLVOKRK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) at after 1 hr by scintillation proximity assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 450.79, ALogP 6.31, HBA 4, HBD 1, PSA 55.98, QED 0.38
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3cn4ccccc4n3)c2)NC(=O)N1
InChIKey: PINOENKNNMKLKX-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 538.54, ALogP 3.55, HBA 6, HBD 5, PSA 145.31, QED 0.22
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: XAKJNQLDKZLAKM-ZDQMOETHSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1b expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.68, ALogP 7.32, HBA 2, HBD 3, PSA 82.19, QED 0.15
Compound (SMILES): COc1cc([C@H](c2cc3cc(Br)ccc3cc2OC)[C@@](O)(CCN(C)C)c2cccc3ccoc23)cc(OC(C)C)n1
InChIKey: OORZMWWAOJVQIN-ZFEZZJPFSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 633.58, ALogP 7.52, HBA 7, HBD 1, PSA 77.19, QED 0.16
Compound (SMILES): COCCCOc1cc(-c2ccc([N+](=O)[O-])c3cccnc23)ccc1OC
InChIKey: LWTHWDMPWIUYMO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed inhibition of recombinant human cathepsin B exopeptidase activity assessed as inhibitory constant for enzyme-substrate-inhibitor complex using Abz-Gly-Ile-Val-Arg-Ala-Lys(Dnp)-OH as substrate in presence of pH 5 acetate buffer by fluorescence assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 368.39, ALogP 4.23, HBA 6, HBD 0, PSA 83.72, QED 0.34
Compound (SMILES): Cc1cccc(C)c1C(=O)NC(c1ccccc1)C12CCC(CC1)N2
InChIKey: LMVLUIGCBTZPJK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 334.46, ALogP 4.06, HBA 2, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): O=C1C(Oc2ccc(O)cc2)=C(Oc2ccc(O)cc2)C(=O)c2ncccc21
InChIKey: RIGVMAYRBNHZDF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of human coxsackievirus B3 protease 3C expressed in Escherichia coli (BL21) using fluorogenic-Dabcyl-KEALFQGPPQFE-Edans as substrate after 1 hr by FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 375.34, ALogP 3.24, HBA 7, HBD 2, PSA 105.95, QED 0.72
Compound (SMILES): C=C(C)C(=O)N(Cc1ccc(Br)cc1)C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIKey: OAPLAEKSEFJAGL-DHZHZOJOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) expressed in human HCT116 cells after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 474.35, ALogP 4.62, HBA 5, HBD 0, PSA 65.07, QED 0.52
Compound (SMILES): COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)cnn2)cc1
InChIKey: ISVJRDYRAQWZRO-BULTVDLSSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate measured after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 581.04, ALogP 5.06, HBA 9, HBD 2, PSA 136.81, QED 0.23
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2cc[nH]n2)CC1
InChIKey: RMCZPCTWNHWLKN-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 457.5, ALogP 5.13, HBA 3, HBD 2, PSA 64.26, QED 0.54
Compound (SMILES): Nc1nc(N)c2nc(CCCCc3ccccc3)ccc2n1
InChIKey: APALQJRAWDVTCO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 293.37, ALogP 2.75, HBA 5, HBD 2, PSA 90.71, QED 0.71
Compound (SMILES): COc1ncc(-c2cc(O[C@@H]3CCN(Cc4c(C)nn(C)c4C)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: IUGGJYFHXIPYFI-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in Balb/c mouse splenocytes-derived B cells assessed as reduction in anti-IgM antibody-stimulated B cell proliferation after 2 days alamar blue assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 540.65, ALogP 2.41, HBA 11, HBD 1, PSA 129.29, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1-c1cccc2c1[nH]c1ccccc12)C(F)(F)F
InChIKey: NARMPOAUVRVRNX-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 354.33, ALogP 5.49, HBA 1, HBD 2, PSA 44.89, QED 0.49
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
InChIKey: UAQDCZFGBBSHLT-PBSGCNNPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to N-terminal His6-tagged recombinant human Brd4 BD2 expressed in Escherichia coli BL21 (DE3) assessed as compound binary complex formation by isothermal titration calorimetry-based assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 958.61, ALogP 5.58, HBA 14, HBD 4, PSA 202.26, QED 0.09
Compound (SMILES): COc1cc2ccc(C#N)cc2cc1[C@@H](c1cccc(OC)c1OC)[C@@](O)(CCN(C)C)c1cccc2c1CCC2
InChIKey: NCYUKGDBVUHHGT-VLZNPVHKSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 550.7, ALogP 6.2, HBA 6, HBD 1, PSA 74.95, QED 0.25
Compound (SMILES): CCCN1CCC(N(CC(C)C)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: VFOHAAFBSZGENB-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 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 385.47, ALogP 5.07, HBA 2, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2cccnc2)NC(=O)c2cccc(-c3ncc[nH]3)c2)CC1
InChIKey: QWPJTGULBYJGHB-SFHVURJKSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 400.44, ALogP 1.99, HBA 5, HBD 3, PSA 123.56, QED 0.56
Compound (SMILES): O=C(O)c1cc(-c2ccc(OCc3ccccc3)cc2)cc(-c2ccc(OCc3ccccc3)cc2)n1
InChIKey: NRWYMZGYQTYBKG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of TAMRA-Bak peptide from His6-MBP-tagged recombinant human MCl-1 (172 to 327 residues) expressed in HMS174 (DE3) cells by fluorescence polarization assay
Measurement: Ki = 9220 nM (pChEMBL 5.039999961853027)
Descriptors: MW 487.56, ALogP 7.27, HBA 4, HBD 1, PSA 68.65, QED 0.24
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@@H](CC(=O)O)NC(=O)c2cc(OC)c3ccccc3n2)CC1
InChIKey: QJHQGADZQQJNKV-QGZVFWFLSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 458.47, ALogP 1.12, HBA 7, HBD 2, PSA 138.37, QED 0.63
Compound (SMILES): CN1CC2CCC1(C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccco1)CC2
InChIKey: CGDMCRFNNRRDRW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 426.87, ALogP 5.3, HBA 3, HBD 1, PSA 45.48, QED 0.72
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(S(C)(=O)=NC)c2)cc1
InChIKey: HOSGNAGMZQGRJB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused to the ROR gamma ligand-binding domain assessed as inhibition of transcriptional activity after 18 hrs by luminescence-based luciferase reporter gene assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 522.73, ALogP 4.99, HBA 6, HBD 0, PSA 85.27, QED 0.44
Compound (SMILES): Cc1cnc(C(=O)N[C@H]2CCOC(O)[C@@H]2O)cc1Cc1ccc(-n2cccn2)cc1
InChIKey: ZCWXFCFJOFCIHO-RUYIAYPLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as increase in ACh-induced intracellular calcium level preincubated for 10 mins followed by ACh addition measured every 2 secs for 80 secs by Fluo-4 dye-based FLIPR assay
Measurement: EC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 408.46, ALogP 1.36, HBA 7, HBD 3, PSA 109.5, QED 0.59
Compound (SMILES): Cc1nc(C)c(N2CCCn3c2nc2c(Cl)ccc(C(OC(F)F)C(F)(F)F)c23)c(C)n1
InChIKey: INAJMKLZRNZGQJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 475.85, ALogP 5.79, HBA 6, HBD 0, PSA 56.07, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C)C(=O)O
InChIKey: UDIBVBFJEJAWFW-NUNQZLDZSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIP receptor expressed in HEK293 cells assessed as increase in cAMP level after 5 hrs by CRE driven luciferase reporter gene assay
Measurement: EC50 = 0.812 nM (pChEMBL 9.09000015258789)
Descriptors: MW 3923.41
Compound (SMILES): C#CCCC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1
InChIKey: DTNVSQNZXJPVMA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization pretreated for 15 mins followed by TFLLRN-NH2 addition measured at 5 secs interval for 250 secs by Fluo-4/AM dye based fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 371.23, ALogP 4.05, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): CC(/C=C/C(=O)NO)=C\C(C)C(=O)c1ccc(C2([C@H]3CC(=O)O[C@@H]3CO[Si](C)(C)C(C)(C)C)SCCCS2)cc1
InChIKey: OZQXCGAIIGNFTB-BQXZWRATSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human placenta topoisomerase 2alpha assessed as reduction in pBR322 supercoiled DNA relaxation after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 605.9
Compound (SMILES): COc1cccc(/C=N/c2cccc(C(=O)O)c2C)c1O
InChIKey: WTGMGRFVBFDHGQ-RQZCQDPDSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Antagonist activity at TLR1/TLR2 in HEK-Blue hTLR2 cells
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 285.3, ALogP 3.16, HBA 4, HBD 2, PSA 79.12, QED 0.85
Compound (SMILES): CC(C)=CCC/C(C)=C/C(=O)OCC(=O)NCc1cc(O)c(O)cc1I
InChIKey: HNSFGWFZUZGHKV-NTUHNPAUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in human SH-SY5Y cells assessed as reduction in capsaicin-induced intracellular calcium accumulation preincubated with cells followed by capsaicin addition by Fluo-4 NW dye based fluorescence assay
Measurement: IC50 = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 473.31, ALogP 3.55, HBA 5, HBD 3, PSA 95.86, QED 0.18
Compound (SMILES): Nc1nc(-c2ccc(Cl)c(C(F)(F)F)c2)c(C(=O)c2ccccc2Cl)s1
InChIKey: JWYKAPAFLINPNK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) at after 1 hr by scintillation proximity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 417.24, ALogP 5.95, HBA 4, HBD 1, PSA 55.98, QED 0.54
Compound (SMILES): CC(=O)Nc1ccncc1-c1cccc2c1[nH]c1ccccc12
InChIKey: WEIOUIZHPKUMQZ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 301.35, ALogP 4.34, HBA 2, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): CCCCCCN1CCC(c2cccc(O)c2)C1
InChIKey: OIDVIVFTQMTONJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 1278 nM (pChEMBL 5.889999866485596)
Descriptors: MW 247.38, ALogP 3.76, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): COc1ncc(-c2ccc3ncnc(NCCN(C)C)c3c2)cc1NS(C)(=O)=O
InChIKey: BBEQMGQYZAWUHL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using lipid substrate measured after 40 mins in presence of ATP by Kinase-Glo plus reagent based luminescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.51, ALogP 2.05, HBA 8, HBD 2, PSA 109.34, QED 0.57
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@@H](C)NC(=O)c2cc(OC)c3ccccc3n2)CC1
InChIKey: KYZSSUPQFDRIIG-CQSZACIVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.46, ALogP 1.66, HBA 6, HBD 1, PSA 101.07, QED 0.8
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(-c3ccccc3)s2)c1
InChIKey: WSISOLKXKJZFLX-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 assessed as change in rate of decolouration of DCPIP measured over 1 min by spectrophotometric method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 293.39, ALogP 5.04, HBA 2, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): O=C(NC[C@@H](O)CO)c1cc2c(c(F)c1Nc1ccc(I)cc1F)OCC2
InChIKey: FAYYVVGMMQLIHA-LLVKDONJSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using Ser/Thr 03 peptide substrate after 4 hrs by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.24, ALogP 2.33, HBA 5, HBD 4, PSA 90.82, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3nc(Nc4ccccc4)n(C)c3n2)c(OC)cc1N(C)CCN(C)C
InChIKey: GKRZXPJUTVUXOK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 515.62, ALogP 3.98, HBA 10, HBD 3, PSA 112.47, QED 0.26
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(NC2CC2)nc(Nc2ccc(C#N)cc2)n1
InChIKey: SZLLONQSDHGXPN-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 422.49, ALogP 5.61, HBA 7, HBD 2, PSA 106.65, QED 0.48
Compound (SMILES): Cn1cc(-c2ccccc2)c2ccccc2c1=O
InChIKey: WWSYAOSOUAEOIE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: In Vitro Enzyme Inhibition Assay: Determination of the IC50 for the heterocyclic derivative BRD4 inhibitors disclosed herein was performed as follows. His-tagged BRD4 was cloned, expressed and purified to homogeneity. BRD4 binding and inhibition was assessed by monitoring the interaction of biotinylated H4-tetraacetyl peptide (AnaSpec, H4K5/8/12/16(Ac), biotin-labeled) with the target using the AlphaScreen technology (Life Technologies). In a 384-well ProxiPlate BRD4(BD1) (2 nM final) was combined with peptide (15 nM final) in 50 mM HEPES (pH 7.3), 10 mM NaCl, 0.25 mM TCEP, 0.1% (w/v) BSA, and 0.005% (w/v) Brij-35 either in the presence of DMSO (final 0.4% DMSO) or compound dilution series in DMSO. After 20 min incubation at room temp, Alpha streptavidin donor beads and Nickel Chelate acceptor beads were added to a final concentration of 5 μg/mL. After 2 hr of equilibration, plates were read on an Envision instrument and the IC50 was calculated using a four parameter non-linear curve fit.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 235.29, ALogP 3.21, HBA 2, HBD 0, PSA 22, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3ncn(-c4ccc(C(C)C)cc4)c3n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DLSQYOWCJNQQIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 528.66, ALogP 4.81, HBA 9, HBD 2, PSA 100.44, QED 0.27
Compound (SMILES): Nc1nc(N)c2nc(/C=C/Cc3ccccc3)ccc2n1
InChIKey: IUMGVDZDUMIMPF-XBXARRHUSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 277.33, ALogP 2.45, HBA 5, HBD 2, PSA 90.71, QED 0.77
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(NCC3(CC)CCOCC3)c(S(C)(=N)=O)c2)cc1
InChIKey: JMPUDWITCLKRDS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused to the ROR gamma ligand-binding domain assessed as inhibition of transcriptional activity after 18 hrs by luminescence-based luciferase reporter gene assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 535.78, ALogP 5.75, HBA 6, HBD 2, PSA 99.56, QED 0.38
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3)cc2)nc2cnc(C(F)(F)F)cc2c1C(=O)O
InChIKey: TZJNYTSWCYZMPX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 408.38, ALogP 5.99, HBA 3, HBD 1, PSA 63.08, QED 0.45
Compound (SMILES): COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccsc12
InChIKey: CMCURFVCLLPBTA-BVRKHOPBSA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 560.56, ALogP 7.8, HBA 4, HBD 1, PSA 32.7, QED 0.21
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nc3)cc(C(C)(C)O)c2)nc1
InChIKey: JWKPMQOUHKVOGB-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 443.47, ALogP 5.19, HBA 4, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): O=C1C(CCCCN[C@@H]2C[C@H]2c2ccccc2)C(=O)N(c2ccc(-c3ccccc3)cc2)CCN1Cc1cccc(Cl)c1
InChIKey: GKGFVRWUUXFSDN-ZYVKZGOESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using H3K4me2 peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 592.18, ALogP 7.31, HBA 3, HBD 1, PSA 52.65, QED 0.15
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
InChIKey: LSELSHXLKGXPPF-BOBBFQORSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to N-terminal His6-tagged recombinant human Brd4 BD2 expressed in Escherichia coli BL21 (DE3) assessed as compound binary complex formation by isothermal titration calorimetry-based assay
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1046.71
Compound (SMILES): O=c1c2c(O)cccc2oc2cc(NS(=O)(=O)c3ccc(N4CCCCC4)cc3)c(O)c(O)c12
InChIKey: WVIRMARGNOLYSX-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 482.51, ALogP 3.85, HBA 8, HBD 4, PSA 140.31, QED 0.25
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(F)cn3)cc(C3=NO[C@H](c4ccccn4)C3)c2)nc1
InChIKey: SUXRXYKUAHNUAX-CLYVBNDRSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at recombinant human P2X3 receptor expressed in Flp-In-293 cells assessed as inhibition of CTP-induced chloride current response preincubated for 2 mins followed by CTP addition along with test compound by whole cell patch-clamp method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 481.53, ALogP 5.34, HBA 6, HBD 1, PSA 89.36, QED 0.4
Compound (SMILES): Cc1c(-c2cc(Cl)cc(Cl)c2)nn(C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c1-c1ccc2ccccc2c1
InChIKey: DZGUFUVMCPOFMT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 572.49, ALogP 7.8, HBA 4, HBD 2, PSA 84.22, QED 0.2
Compound (SMILES): CNC(=O)c1cn(C)c(=O)c2ccccc12
InChIKey: NKSCFXVBDYMFSH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged human BRD4-BD1 using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 216.24, ALogP 0.9, HBA 3, HBD 1, PSA 51.1, QED 0.77
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(C#CCOc3ccc(C)cc3)c3c(N)ncnc32)C1
InChIKey: QWMZGPZLXFZUIK-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using biotinylated substrate after 50 mins by HTRF assay
Measurement: IC50 = 26.89 nM (pChEMBL 7.570000171661377)
Descriptors: MW 416.49, ALogP 2.5, HBA 7, HBD 1, PSA 99.16, QED 0.52
Compound (SMILES): CCc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: MKBWAOCGFREQKS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) preincubated with enzyme
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 323.35, ALogP 3.11, HBA 5, HBD 1, PSA 77.24, QED 0.75
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)OCCO4)CC2)ccc1Br
InChIKey: LPYINDBJLYCCGF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 490.44, ALogP 4.74, HBA 5, HBD 0, PSA 40.16, QED 0.48
Compound (SMILES): Cl.Cl.Clc1cccc(N2CCN(CCc3ccc(COc4ccc5c(c4)CCCC5)cc3)CC2)c1
InChIKey: BHHUBUMRRZHKIE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at alpha 1A adrenergic receptor (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 1212.48 nM (pChEMBL 5.920000076293945)
Descriptors: MW 461.05, ALogP 6.16, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): O=C1/C(=C\c2ccccc2)C(C(F)(F)F)=NN1c1ccccc1
InChIKey: VPHMXMASSOWPHT-KAMYIIQDSA-N
Target: LgtC (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q93EK7
Assay: Inhibition of recombinant Neisseria meningitidis glycosyltransferase LgtC using UDP-Gal/lactose as substrate preincubated for 30 mins with UDP-Gal followed by lactose addition measured after 20 mins in presence of MnCl2 and calf intestinal phosphatase by malachite green dye based enzyme-coupled colorimetric assay relative to control
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.28, ALogP 4.04, HBA 2, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): CCCCOc1c2c(c(OCCCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2
InChIKey: BSPZLFPBGAOEDF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Partial agonist activity at human EP4 receptor expressed in HEK293-AEQ17 cells assessed as cAMP accumulation by aequorin luminescence assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 461.56, ALogP 5.99, HBA 4, HBD 1, PSA 76.07, QED 0.36
Compound (SMILES): c1ccc(-c2cc(CNCCN3CCCCC3)cc(CNCCN3CCCCC3)c2)c(CN2CCOCC2)c1
InChIKey: OYVRVSYHAOEOEK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 40 residues) production measured after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.81, ALogP 4.34, HBA 6, HBD 2, PSA 43.01, QED 0.37
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CO)C(=O)O
InChIKey: WMDHJFJOXRIVNH-JZPYIPNMSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Binding affinity to histidine-tagged mouse EphA2 Fc fusion protein by SPR assay
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1347.54
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(F)(F)F)cc1-c1cccc2c1[nH]c1ccccc12
InChIKey: RDQIJBMREBJYCQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.41, ALogP 5.38, HBA 2, HBD 2, PSA 61.96, QED 0.48
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3cccnn3)cc2)nc2ccccc12
InChIKey: BGDUXJMONIZZAH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 327.34, ALogP 4.06, HBA 4, HBD 1, PSA 75.97, QED 0.61
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)OCCc1ccccc1
InChIKey: QGNTWFJTTZFHPR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using 7-HRA as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.39, ALogP 5.14, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): CC(=O)Nc1ccccc1-c1cccc2c1[nH]c1ccc(Cl)cc12
InChIKey: VMXYMVATQMWGTE-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 334.81, ALogP 5.6, HBA 1, HBD 2, PSA 44.89, QED 0.49
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)N[C@@H]3CCN(c4ccnc(NC)n4)C3)cc2C(F)(F)F)CC1
InChIKey: MSMMOWGLNAZZPB-LJQANCHMSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 506.58, ALogP 3.08, HBA 7, HBD 3, PSA 88.66, QED 0.53
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCCN2CCC(C)CC2)cc1.O=C(O)C(=O)O
InChIKey: DXDUQLMAAOSGSO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in CHOK1 cell membranes after 90 mins
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 331.54, ALogP 5.66, HBA 2, HBD 0, PSA 12.47, QED 0.54
Compound (SMILES): O=C(O)c1cc(-c2ccc(Oc3ccccc3)cc2)cc(-c2ccc([N+](=O)[O-])cc2)n1
InChIKey: SFGPPIKMMSYUSN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of TAMRA-Bak peptide from His6-MBP-tagged recombinant human MCl-1 (172 to 327 residues) expressed in HMS174 (DE3) cells by fluorescence polarization assay
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 412.4, ALogP 5.81, HBA 5, HBD 1, PSA 102.56, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)CC2CCCOc1ccc(S(C)(=O)=O)cc1
InChIKey: MLPLVFMYUCSMQP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by HTRF assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 423.58, ALogP 4.29, HBA 5, HBD 0, PSA 72.91, QED 0.64
Compound (SMILES): O=C(CCCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1)NO
InChIKey: OONGOCHJMMTGRJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 1039 nM (pChEMBL 5.980000019073486)
Descriptors: MW 320.32, ALogP 1.62, HBA 4, HBD 4, PSA 107.11, QED 0.35