lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: VDNPAHSYCDBDLA-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG in human HeLa cells assessed as induction of MMS-induced PAR chains preincubated for 1 hr followed by MMS addition and measured after 30 to 120 mins by Alexafluor 488-conjugated secondary antibody and Hoechst 33342 staining based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 417.49, ALogP 0.8, HBA 8, HBD 1, PSA 107.99, QED 0.64
Compound (SMILES): CC1=CC[C@@H]2C(=C(O)c3ccccc3[C@@H]2O)C1=O
InChIKey: BPWSEHRKDCHTPD-RISCZKNCSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using NEPC as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 242.27, ALogP 2.54, HBA 3, HBD 2, PSA 57.53, QED 0.73
Compound (SMILES): C[C@@H](Nc1nc(N[C@@H]2C[C@H]2c2ccccc2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: MPVKJRGUFDYPQR-RPVQJOFSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 440.47, ALogP 5.13, HBA 6, HBD 2, PSA 75.62, QED 0.53
Compound (SMILES): Oc1ccc(C2=NN(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)C2)c(O)c1
InChIKey: APVBWENQGQRYRD-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant GST-fused PKCzeta (unknown origin) expressed in HEK293 cells using myelin basic protein as substrate measured after 40 mins in presence of [gamma32P]ATP by phosphorimaging analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 399.28, ALogP 5.76, HBA 4, HBD 2, PSA 56.06, QED 0.59
Compound (SMILES): O=c1[nH]c2ccc(C3=NN=C(NCc4ccccc4C(F)(F)F)SC3)cc2[nH]1
InChIKey: SNEPYDKNXNZOAZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 405.41, ALogP 3.47, HBA 5, HBD 3, PSA 85.4, QED 0.62
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCC3)cc2)C(=O)[C@H]2CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: DJOXKAUOBFOCSB-OAQYLSRUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 638.61, ALogP 5.83, HBA 5, HBD 2, PSA 115.22, QED 0.18
Compound (SMILES): CCOc1ccc(-c2cc(C3CC(C)(C)OC(C)(C)C3)nn2-c2ccccc2OC)cc1
InChIKey: UCCJYTZXZLWZGO-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by fluorescence based FDSS assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.58, ALogP 6.4, HBA 5, HBD 0, PSA 45.51, QED 0.45
Compound (SMILES): Cn1nccc1-c1ccc(Oc2nccc3occc23)cc1
InChIKey: ZYVVTSUQLCQHJC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in HEK293T cells assessed as induction of cAMP levels after 30 mins by HTRF assay
Measurement: EC50 = 2293 nM (pChEMBL 5.639999866485596)
Descriptors: MW 291.31, ALogP 4.02, HBA 5, HBD 0, PSA 53.08, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCCCC/C=C/C(=O)O
InChIKey: FIKTURVKRGQNQD-VHEBQXMUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured at 1 min intervals for 30 mins by Ellman's method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.52, ALogP 6.89, HBA 1, HBD 1, PSA 37.3, QED 0.23
Compound (SMILES): Cc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)c(F)c1F
InChIKey: YVPHKAZMKGNDEA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 345.31, ALogP 3.13, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): O=C(C1COC1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ncon4)cn23)CC1
InChIKey: BHJVEFZNWOMQJV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 478.94, ALogP 3, HBA 8, HBD 0, PSA 89, QED 0.44
Compound (SMILES): Cc1cc(C)cc(COc2ccc(C(N)=O)cc2)c1
InChIKey: JYXMKYRUMYZEAF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 255.32, ALogP 2.98, HBA 2, HBD 1, PSA 52.32, QED 0.91
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5CC(C)OC(C)C5)cc4)c3)ccc12
InChIKey: SNRWIMDVVSPOCM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA based spectrophotometric method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 510.59, ALogP 5.25, HBA 6, HBD 2, PSA 92.79, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JXCZYVVQVLLWMQ-HVRNLMOBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells after 3 mins by cAMP assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 692.82, ALogP 2.71, HBA 6, HBD 7, PSA 203.96, QED 0.08
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)NO
InChIKey: AENKNAKODODQJV-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of His6-tagged HDAC3/SMRT (395 to 489 residues) (unknown origin) co-expressed in baculovirus infected sf9 cells using (FAM)-labeled acetylated peptide substrate after 17 hrs by caliper microfluidic mobility shift assay
Measurement: IC50 = 21.09 nM (pChEMBL 7.679999828338623)
Descriptors: MW 279.34, ALogP 2.05, HBA 4, HBD 4, PSA 104.45, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)cc1)c1ccccc1
InChIKey: XGLYCHMPOUXKIP-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.48, ALogP 5.7, HBA 4, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): Cc1cn2c(CN3CCOCC3)c(-c3ccc(Cl)cc3)nc2cn1
InChIKey: NBHKJNNTITXBFB-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.83, ALogP 3.19, HBA 5, HBD 0, PSA 42.66, QED 0.73
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: WGMBBGCPHWRCLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]LY278584 from human 5HT3 receptor expressed in HEKT cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 3.38, HBA 2, HBD 2, PSA 65.2, QED 0.72
Compound (SMILES): CCOC(=O)c1c(-c2cccc(Br)c2)oc2ccc(O)cc12
InChIKey: AJUFJIRRYLVRCU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 361.19, ALogP 4.74, HBA 4, HBD 1, PSA 59.67, QED 0.68
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)[C@H]2OC(=O)N(C3CC3)C2=N)no1
InChIKey: VATVFTKKNCZRHD-RAWXMELESA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: A0A1D8D5K2
Assay: Inhibition of EV71 3C protease expressed in Escherichia coli BL21(DE3) using NMA-IEALFQGPPK(DNP)FR as substrate preincubated for 0.5 hrs followed by substrate addition by fluorescence assay
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 554.58, ALogP 1.82, HBA 8, HBD 4, PSA 166.72, QED 0.35
Compound (SMILES): CCOCCOCCOCCn1cc(-c2cccc(OC(=O)[C@H]3[C@@H](c4ccccc4)[C@H](C(=O)O)[C@@H]3c3ccccc3)c2)nn1
InChIKey: TUWFMCXMWUNZEM-YDPTYEFTSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 599.68, ALogP 4.82, HBA 9, HBD 1, PSA 122, QED 0.11
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCCC[C@H]1CCN1CCCC1
InChIKey: ZQKBIVKYPWNDHM-HNNXBMFYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.48, ALogP 2.44, HBA 5, HBD 0, PSA 59.08, QED 0.8
Compound (SMILES): CC(C)Oc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: XEOWFNYWWSWLBN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 387.82, ALogP 3.99, HBA 6, HBD 1, PSA 86.47, QED 0.66
Compound (SMILES): C=C(Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N1CC(F)(F)C1
InChIKey: NJANTQSBIXWORN-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of CRM1 in human HeLa cells expressing GFP which is N-terminally fused to nuclear localization and C-terminally fused to nuclear export signal of PKI assesed as reduction in GFP subcellular localization incubated for 3 hrs by nuclear export assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 440.29, ALogP 4.02, HBA 4, HBD 0, PSA 51.02, QED 0.53
Compound (SMILES): COc1cc2c(N3CCN(C4CCCC4)CC3)nc(N3CCN(C)CC3)nc2cc1OCCCN1CCCC1
InChIKey: TWAKZTWALKYFGC-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 537.75, ALogP 3.32, HBA 9, HBD 0, PSA 60.44, QED 0.45
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(N3CCCCC3)c(NS(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc21
InChIKey: AUABQNRCQJJJRB-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of recombinant human His-tagged BRPF1 using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 511.6, ALogP 2.16, HBA 8, HBD 1, PSA 113.72, QED 0.53
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc2occc(=O)c2c1O
InChIKey: DAXMJFQUZKBFJD-NTUHNPAUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX assessed as reduction in leukotriene B4 production pre-incubated for 10 mins before arachidonic acid addition and measured after 10 mins by ELISA
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 314.38, ALogP 4.44, HBA 4, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2F)oc2ccc(O)cc12
InChIKey: LTHMPBNZDUBEKZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 97500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 300.29, ALogP 4.12, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): CNc1ncc(C(=O)OCc2ccccc2C)c2nc(-c3ccco3)nn12
InChIKey: PETISVOJANIGJP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 363.38, ALogP 3.09, HBA 8, HBD 1, PSA 94.55, QED 0.54
Compound (SMILES): Oc1ccc(-c2ccc(-c3ccc(OCCN4CCCCC4)cc3Cl)[se]2)c(Cl)c1
InChIKey: MLWNYMHXDYJGRP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha (unknown origin) expressed in HEK293T cells assessed as transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 495.31
Compound (SMILES): O=C1C=C/C(=C\NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)C=C1[N+](=O)[O-]
InChIKey: MSRCPSHPHSKDJP-OUKQBFOZSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 430.43, ALogP -0.36, HBA 12, HBD 2, PSA 147.88, QED 0.45
Compound (SMILES): CCOC(=O)C1CCN(c2ccc3c(Nc4cc(C)[nH]n4)nc(-c4ccccc4)nc3c2)CC1
InChIKey: JYWBPBWVUMVNAE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 2522 nM (pChEMBL 5.599999904632568)
Descriptors: MW 456.55, ALogP 4.85, HBA 7, HBD 2, PSA 96.03, QED 0.4
Compound (SMILES): COC(=O)/C(C#N)=C1\SCCC(=O)N1c1ccccc1F
InChIKey: NJKYQFSPSUGAAV-LCYFTJDESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.32, ALogP 2.2, HBA 5, HBD 0, PSA 70.4, QED 0.48
Compound (SMILES): COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: ONFMFCHPRZDMSB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 577.11, ALogP 5.48, HBA 8, HBD 3, PSA 118.13, QED 0.23
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCc2c(F)cccc21)C(C)C
InChIKey: GQTNTGLNZICNGI-LODLNTTPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal His-tagged human recombinant XIAP BIR3 (253 to 347 residues) expressed in Escherichia coli BL21(DE3) Gold by isothermal titration calorimetric analysis
Measurement: Kd = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 432.54, ALogP 1.67, HBA 4, HBD 3, PSA 90.54, QED 0.61
Compound (SMILES): Nc1nc2oc3cnc(C4=CCCCC4)cc3c(=O)c2cc1C(=O)O
InChIKey: NEEUDSQELOSEMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Kinase Assays: Kinase assays are commonly used for determining the ability of a small molecule to inhibit enzyme activity. By measuring the degree of phosphorylation of a substrate at varying concentrations of inhibitor, the concentration of inhibitor resulting in 50% enzymatic activity (IC50) can be obtained. The IC50 is defined as the inflection point of the sigmoidal graph obtained when plotting substrate phosphorylation vs. inhibitor concentration. Experiments were conducted during development of embodiments herein using radiolabeled ATP to detect substrate phosphorylation in the presence of amlexanox analogs to determine the potency (IC50) of said analogs.TBK1 (residues 1-657) and IKKε (residues 1-655) were purified from insect cells to ≥90% purity by coomassie staining. Reactions containing 50 nM TBK1 or IKKε, 7 μM myelin basic protein (MBP), and inhibitor in reaction buffer (50 mM HEPES pH 7.5, 10 mM NaCl, 10 mM MgCl2, 1 mM DTT) were initiated with 5 μM ATP spiked with [γ-32P]-ATP and allowed to proceed for 30 minutes at room temperature. Reactions were quenched with SDS gel loading dye, run on 4-15% SDS-PAGE gels, and imaged on phosphorimaging screens. Band intensities corresponding to phosphorylated MBP were quantified with ImageQuant and the data analyzed in Prism 6. Dose-response assay band intensities were normalized and fit to a sigmoidal dose-response equation with the Hill slope fixed at −1 and the top constrained to 100.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 337.34, ALogP 2.97, HBA 6, HBD 2, PSA 119.31, QED 0.69
Compound (SMILES): C[C@@H](C(=O)N1CCc2cc(-c3nn(C)c4ncnc(N)c34)ccc21)c1ccccc1
InChIKey: SEZXGHUWWXZDBC-CQSZACIVSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 3457 nM (pChEMBL 5.460000038146973)
Descriptors: MW 398.47, ALogP 3.31, HBA 6, HBD 1, PSA 89.93, QED 0.57
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC(=O)N(C)c3cccc(C)c32)cc1
InChIKey: CTJMSFRAJDXHHN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H] (Arg8)-vasopressin from human vasopressin V1a receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 427.5, ALogP 4.57, HBA 3, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): Cl.Cl.Nc1ccc(O)c(CN2CCCC2)c1
InChIKey: MDMXYHMPBDRTLP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of AChE in human erythrocytes using varying levels of acetylthiocholine as substrate measured for 1 min by Lineweaver-burk plot analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 192.26, ALogP 1.57, HBA 3, HBD 2, PSA 49.49, QED 0.55
Compound (SMILES): COCCNC(C)(C)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1.Cl
InChIKey: RCBHUQYCSNOYFM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphorylation of tyrosine on synthetic CSF-1R (555 to 568) peptide using 1 nM enzyme incubated for 80 mins by fluorescence polarization competition immunoassay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 435.57, ALogP 4.6, HBA 5, HBD 3, PSA 102.83, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: KOFSEBGXKJTRQA-DVERMALCSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1737.99
Compound (SMILES): COc1cc2nc(N3CCCCCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: BPLKAFSFFOXIIJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 475.64, ALogP 5.1, HBA 7, HBD 1, PSA 62.75, QED 0.51
Compound (SMILES): CC1(C)Oc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2NC1=O
InChIKey: UFJVREASUBWDDK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 BD1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells using H-SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK-Biotin-OH as substrate after 2.5 hrs by AlphaScreen assay
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 350.37, ALogP 2.74, HBA 4, HBD 2, PSA 84.5, QED 0.89
Compound (SMILES): COc1ccc(C)cc1OC1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: QTNUBSMFBHXNQP-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 377.42, ALogP 2.18, HBA 6, HBD 0, PSA 74.3, QED 0.8
Compound (SMILES): COc1cccc(/C(=N/O)n2c(C)cc(=O)[nH]c2=O)c1
InChIKey: XMTYFPLKSMWBNE-QINSGFPZSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of thymidine phosphorylase (unknown origin) using thymidine as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.26, ALogP 0.54, HBA 6, HBD 2, PSA 96.68, QED 0.36
Compound (SMILES): CC1=C(C(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)C(c2ccc3ccccc3n2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: YHGBNGRJKXUOQF-UHFFFAOYSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 deltaE mutant (unknown origin) expressed in HEK293 cells after 16 hrs by resazurin dye-based luciferase reporter gene assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 559.71, ALogP 6.03, HBA 7, HBD 1, PSA 97.83, QED 0.46
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)[C@@H](C#N)OC(=O)NC(C)C)no1
InChIKey: NSGVTCSNDKPNDY-XHRGMSINSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: A0A1D8D5K2
Assay: Inhibition of EV71 3C protease expressed in Escherichia coli BL21(DE3) using NMA-IEALFQGPPK(DNP)FR as substrate preincubated for 0.5 hrs followed by substrate addition by fluorescence assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 556.6, ALogP 1.89, HBA 8, HBD 4, PSA 175.45, QED 0.32
Compound (SMILES): O=C(NO)c1ccc(CNc2cc3c([nH]c4ccccc43)c(-c3cccc([N+](=O)[O-])c3)n2)cc1
InChIKey: TUOSBQHKCOMINE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 453.46, ALogP 5.02, HBA 6, HBD 4, PSA 133.18, QED 0.16
Compound (SMILES): COc1c(Cl)c(C)c(C=O)c(OC)c1C/C=C(\C)CCC=C(C)C
InChIKey: PXCIAEWMZOKYNO-GXDHUFHOSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant His-tagged and SUMO-tagged Trypanosoma alternative oxidase expressed in Escherichia coli Rosetta2 using 1-ubiquinol as substrate measured over 6 mins by spectrophotometric method
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 350.89, ALogP 5.71, HBA 3, HBD 0, PSA 35.53, QED 0.44
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)c2ccc(NC(=O)Nc3ccc(C(=O)Nc4cccc(CC(=O)O)c4)cc3)cc2)c1
InChIKey: JKUKNKLZICIRPH-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 566.57, ALogP 5.09, HBA 5, HBD 6, PSA 173.93, QED 0.15
Compound (SMILES): O=c1cc(/C=C/c2cccc(F)c2)occ1O
InChIKey: HYVZFWAFPUYFIL-SNAWJCMRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 24 hrs by thioflavin-T fluorescence assay
Measurement: IC50 = 17680 nM (pChEMBL 4.75)
Descriptors: MW 232.21, ALogP 2.65, HBA 3, HBD 1, PSA 50.44, QED 0.87
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CC2=CC(C)(C)Oc4ccc(C(F)(F)F)cc42)C3=O)cn1
InChIKey: SIQJUJBSEDNWPI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells co-expressing human wild type APP assessed as reduction in amyloid beta 42 levels after 24 hrs by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 484.48, ALogP 4.07, HBA 6, HBD 0, PSA 69.36, QED 0.56
Compound (SMILES): CC(=O)Oc1c(Cl)cc(C=O)c(O)c1C/C=C(\C)CCC=C(C)C
InChIKey: XBRFAGLBKZKJRK-MDWZMJQESA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant His-tagged and SUMO-tagged Trypanosoma alternative oxidase expressed in Escherichia coli Rosetta2 using 1-ubiquinol as substrate measured over 6 mins by spectrophotometric method
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 350.84, ALogP 5.02, HBA 4, HBD 1, PSA 63.6, QED 0.32
Compound (SMILES): CC(C)ONC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIKey: MGAHAPSOWFKZMO-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte calpain 1 using Suc-Leu-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 497.56, ALogP 3.3, HBA 7, HBD 2, PSA 115.21, QED 0.26
Compound (SMILES): O=C(CO)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CC1
InChIKey: KWMUHPVGHCJTHV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 460.37, ALogP 3.22, HBA 6, HBD 1, PSA 73.97, QED 0.63
Compound (SMILES): COc1cc(OC)cc(-c2cc3nc(-c4ccco4)c(-c4ccco4)nc3cc2Br)c1
InChIKey: PWFUFKMQMDOZFK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.31, ALogP 6.6, HBA 6, HBD 0, PSA 70.52, QED 0.28
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)OCC(C)C)C(C)C)C(C)C
InChIKey: PBBWGHXDMWKEJT-KFGODFMUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human Jurkat cell lysate using Suc-LLVY-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 426.55, ALogP 2.05, HBA 6, HBD 2, PSA 110.8, QED 0.49
Compound (SMILES): Cc1nc2ccccc2c(-c2cccc(Cl)c2)c1C(OC(C)(C)C)C(=O)O
InChIKey: GOOKOBTYBFHEOR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of N-terminal His/flag-tagged HIV1 integrase expressed in Escherichia coli BL21 (DE3) incubated for 2.5 hrs by HTRF assay
Measurement: EC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 383.88, ALogP 5.8, HBA 3, HBD 1, PSA 59.42, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(CN[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: PGBCTZQAKLNYOI-MSOLQXFVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 280.37, ALogP 3.29, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CC1(C)O[C@H]2[C@@H](O1)[C@@H](CNCCCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O[C@@H]1OC(C)(C)O[C@@H]12
InChIKey: VSKZCKNKXPVOFG-YGMVDIOKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in Swiss Webster mouse cerebral homogenate using acetylthiocholine iodide as substrate preincubated for 10 mins followed substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 581.8, ALogP 6.24, HBA 8, HBD 2, PSA 83.1, QED 0.27
Compound (SMILES): Oc1cc2c(cc1O)C(c1ccco1)=NCC2
InChIKey: MPIZJISFGAZXLS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2-AR expressed in CHOK1 cells co-expressing Galpha15 measured after 21 secs to 120 secs by Calcium-4 dye based FLIPR assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 229.24, ALogP 2.08, HBA 4, HBD 2, PSA 65.96, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CN(C(=N)N)C[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: GEKNFZYWSNZDRX-DVIQCWQXSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 4034.47
Compound (SMILES): O=c1cc(Sc2ccccc2)[nH]c(=O)n1O
InChIKey: ORXQZBOTWQYXAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 236.25, ALogP 0.93, HBA 5, HBD 2, PSA 75.09, QED 0.6
Compound (SMILES): Oc1ccc(-c2c[se]cc2-c2ccc(OCCN3CCCCC3)c(F)c2)cc1F
InChIKey: CWJKNXVLAZLSEG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in HEK293T cells assessed as inhibition of 17beta-estradiol stimulated transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 462.4
Compound (SMILES): Cc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)n[nH]1
InChIKey: IEPSTIKHOZOWKE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (388 to 802 residues) (unknown origin) using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 285.31, ALogP 1.91, HBA 4, HBD 2, PSA 90.98, QED 0.82
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1SCC(=O)NCc1ccc(O)cc1
InChIKey: HCPUMVKWEGUHSQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as decrease in biotin-dUTP incorporation using DIG-labeled dUTP/biotin-labeled dUTP and dTTP as template and viral nucleotides after 1 hr by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 536.62, ALogP 5.49, HBA 9, HBD 3, PSA 143.95, QED 0.24
Compound (SMILES): CC(O)(CN(C1(C)CCC1)S(C)(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: GHSXXUNSOBAOCY-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 436.52, ALogP 4.03, HBA 4, HBD 1, PSA 62.54, QED 0.63
Compound (SMILES): Nc1sc2ccccc2c1Nc1ccc(Br)c(C(F)(F)F)c1
InChIKey: XKOLXDOJDCBVQA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.22, ALogP 6.01, HBA 3, HBD 2, PSA 38.05, QED 0.57
Compound (SMILES): COc1c(Br)cccc1C(=O)Nc1ccccc1
InChIKey: LHCXABYGAHELBL-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.16, ALogP 3.71, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): CC(C)CCNC(=O)Cc1ccc2oc(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(CC(=O)NCCC(C)C)ccc6o5)cc4F)c(F)c3)nc2c1
InChIKey: ZOPVHEMBAHORAY-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 736.82, ALogP 8.63, HBA 7, HBD 4, PSA 151.39, QED 0.09
Compound (SMILES): Cc1ccc(C2=Nc3c(n[nH]c3C)Nc3nc(N4CCOCC4)ncc32)cc1
InChIKey: RSYZLOYFJHZIQR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using STK S2 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 375.44, ALogP 2.88, HBA 7, HBD 2, PSA 91.32, QED 0.56
Compound (SMILES): COC(=O)/C(C#N)=C1\SCC(=O)N1c1cccc(Cl)n1
InChIKey: CVWLCOPWSHEOSU-XFFZJAGNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.73, ALogP 1.72, HBA 6, HBD 0, PSA 83.29, QED 0.36
Compound (SMILES): O=C(O)C1CCCN(C/C=C/CC(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIKey: KZOXHIOCUVUEIW-ZHACJKMWSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in stable HEK293 cells preincubated for 10 mins followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 425.57, ALogP 5.76, HBA 2, HBD 1, PSA 40.54, QED 0.37
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC12CC3CC(CC(C3)C1)C2)N1C(=O)CC1c1cccc(OCc2ccccc2)c1
InChIKey: LDGKQDNEQGWPAP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'-FAM-LTFEHYWAQLTS binding to N-terminal domain of recombinant human MDM2 expressed in Escherichia coli BL21(DE3) after 15 mins by fluorescence polarization assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 638.16, ALogP 7.2, HBA 4, HBD 3, PSA 111.73, QED 0.17
Compound (SMILES): CC(F)(F)c1cc(Nc2c(N)oc3cnccc23)ccc1F
InChIKey: HFJZNAWSZWTHLE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 307.28, ALogP 4.4, HBA 4, HBD 2, PSA 64.08, QED 0.75
Compound (SMILES): c1ccc2c(CCn3cnc(-c4cc(-c5nn[nH]n5)ccn4)c3)cccc2c1
InChIKey: QXFLDYAUTAKVLB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 367.42, ALogP 3.52, HBA 6, HBD 1, PSA 85.17, QED 0.51
Compound (SMILES): Cc1ccc(CN2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)CC2)cc1
InChIKey: IIHJZTOFPNQZML-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by dinitrosalicylic acid color reagent based assay
Measurement: IC50 = 3524 nM (pChEMBL 5.449999809265137)
Descriptors: MW 433.79, ALogP 4.46, HBA 3, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): CN(C/C=C/c1cccc(C(F)(F)F)c1)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: SGKYXFNUCPDLFW-WGCWOXMQSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 363.38, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): N#Cc1ccc(C(=O)n2cc(C#N)c3cccnc32)cc1
InChIKey: DQXQRDDIWHZFGY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.27, ALogP 2.47, HBA 5, HBD 0, PSA 82.47, QED 0.68
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccoc2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: WVQIGVWKDJVWIR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate assessed as reduction in 5-LO product formation preincubated for 15 mins followed by substrate addition measured after 10 mins in presence of Ca2+ ionophore A23187 by HPLC analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 433.49, ALogP 5.04, HBA 4, HBD 1, PSA 87.82, QED 0.44
Compound (SMILES): Nc1cc(S(N)(=O)=O)cc([N+](=O)[O-])c1O
InChIKey: NTPFHOUNALJKOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 233.21, ALogP -0.47, HBA 6, HBD 3, PSA 149.55, QED 0.27
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2CCc2ccccc2)c1
InChIKey: MVDDWOUDRGQZND-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 293.33, ALogP 2.75, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCOCCn3cc(COCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)ccc12
InChIKey: FHTZACIJYGMKQR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 671.71, ALogP 6.52, HBA 11, HBD 0, PSA 128.05, QED 0.11
Compound (SMILES): Nc1cncc(-c2csc(-c3cccnc3)c2)c1
InChIKey: FHDWJWFAFZNQAR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant full length human Dyrk1B expressed in Baculovirus expression system using KKISGRLSPIMTEQ as substrate in presence of ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 253.33, ALogP 3.45, HBA 4, HBD 1, PSA 51.8, QED 0.76
Compound (SMILES): Nc1cc(-c2ccnc(NC3CC3)n2)c[nH]c1=O
InChIKey: YOYGZAIBXYDVJX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human Mps1 using fluorescence-labeled H236 peptide as substrate after 60 to 90 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 243.27, ALogP 0.99, HBA 5, HBD 3, PSA 96.69, QED 0.75
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O
InChIKey: VRVJKILQRBSEAG-LFPIHBKWSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Time-resolved fluorescence energy transfer (TR-FRET) measuring acetylation of a biotinylated histone H4 peptide (EP300)
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 536.48, ALogP 3.68, HBA 5, HBD 2, PSA 108.05, QED 0.55
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2CC(=O)N(c2cc(F)cc(S(N)(=O)=O)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIKey: SSAWNUASFIDLCA-MMTVBGGISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaphorase/resazurin coupled fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 675.09, ALogP 3.97, HBA 7, HBD 2, PSA 166.56, QED 0.35
Compound (SMILES): Cc1cc(Nc2nc(-c3ccccc3)nc3c([N+](=O)[O-])cccc23)n[nH]1
InChIKey: PXYVRCNTYNUHJM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 4594 nM (pChEMBL 5.340000152587891)
Descriptors: MW 346.35, ALogP 3.98, HBA 6, HBD 2, PSA 109.63, QED 0.43
Compound (SMILES): FC(F)(F)COc1ccccc1Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1
InChIKey: AAXGPTXXOLGEDB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.35, ALogP 3.11, HBA 7, HBD 1, PSA 94.4, QED 0.53
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(Cc2ccccc2)cc1
InChIKey: XKSGINVQWUDDBL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.38, ALogP 4.74, HBA 4, HBD 2, PSA 64.08, QED 0.57
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)ncc2C(=O)Nc2ccncc2)cc1OC
InChIKey: WYPQDUGRCRAKKH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate after 1 hr by LANCE TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.35, ALogP 3.83, HBA 6, HBD 1, PSA 86.23, QED 0.7