lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/N=C/c2c(O)[nH]c3ccccc23)cc(OC)c1OC
InChIKey: LTTOREADUZVGKO-VXLYETTFSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.35, ALogP 3.65, HBA 5, HBD 2, PSA 76.07, QED 0.7
Compound (SMILES): O=C(CSc1nc2ccccc2s1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: YWIGBFIQRUMQMD-CAOOACKPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.43, ALogP 3.15, HBA 8, HBD 2, PSA 117.72, QED 0.29
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/NC3=NC(=O)C(CC(=O)O)S3)o2)c([N+](=O)[O-])c1
InChIKey: BTUHLHJLZWNEGL-QGMBQPNBSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.39, ALogP 2.56, HBA 8, HBD 2, PSA 147.4, QED 0.43
Compound (SMILES): Sc1nnc(-c2ccccn2)n1/N=C/c1ccc(-c2ccccc2Br)o1
InChIKey: AJZBXIIATNETGK-SRZZPIQSSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 426.3, ALogP 4.53, HBA 7, HBD 1, PSA 69.1, QED 0.38
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc3ccccc3n2)cc1OC
InChIKey: LZUZUJJQXOOJDA-OGLMXYFKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.51, ALogP 5.55, HBA 7, HBD 1, PSA 73.56, QED 0.26
Compound (SMILES): Cc1ccc(/C=c2/sc3nnc(-c4ccccc4Cl)n3c2=O)o1
InChIKey: ZNWOMYOAOGOZGQ-MDWZMJQESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 343.8, ALogP 2.92, HBA 6, HBD 0, PSA 60.4, QED 0.56
Compound (SMILES): C/N=c1\scc(-c2cccs2)n1/N=C(\C)c1ccco1
InChIKey: SYZLBZVIQPEBQM-DORVATPYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.41, ALogP 3.67, HBA 6, HBD 0, PSA 42.79, QED 0.68
Compound (SMILES): NC(=O)N/N=C/c1ccc(N2CCOCC2)s1
InChIKey: KDXRDMWASOCQMV-KPKJPENVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 254.31, ALogP 0.59, HBA 5, HBD 2, PSA 79.95, QED 0.61
Compound (SMILES): O=C/C(=N\Nc1ccc(Cl)cc1)C(=O)c1ccncc1
InChIKey: RWXYPHWLEQOLNY-QGOAFFKASA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  28902 nM (pChEMBL 4.539000034332275)
Descriptors: MW 287.71, ALogP 2.58, HBA 5, HBD 1, PSA 71.42, QED 0.3
Compound (SMILES): O=C(N/N=C/c1cccs1)c1ccccn1
InChIKey: CUYQLXSARFEJEG-MDWZMJQESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 231.28, ALogP 1.91, HBA 4, HBD 1, PSA 54.35, QED 0.65
Compound (SMILES): Cc1cccc(-c2nnc(S)n2/N=C/c2cccs2)c1
InChIKey: MXEAFSNQGLXPDI-OQLLNIDSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 300.41, ALogP 3.49, HBA 6, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): CC(/C=C(\O)c1ccc(C)cc1)=N\c1cccc(O)c1
InChIKey: QIXXWXXEVYOBCK-VXNKFRTNSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 267.33, ALogP 4.39, HBA 3, HBD 2, PSA 52.82, QED 0.64
Compound (SMILES): Cn1/c(=N/C(=O)c2cnccn2)sc2ccccc21
InChIKey: AJJVYQIKDIKLAT-SSZFMOIBSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.32, ALogP 1.77, HBA 5, HBD 0, PSA 60.14, QED 0.68
Compound (SMILES): COc1cc(/C=N/NC(=S)NCCN2CCOCC2)cc(OC)c1O
InChIKey: QIOKTIVVPAGUHP-WOJGMQOQSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.46, ALogP 0.54, HBA 7, HBD 3, PSA 87.58, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)/C=C/Nc2ccc3c(c2)OCO3)cc1
InChIKey: NHHJHEYHAJDCDI-CMDGGOBGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 281.31, ALogP 3.53, HBA 4, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): CCCCCn1/c(=N/C(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: LAPVHTKJGUOWBK-YYADALCUSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.48, ALogP 3.35, HBA 8, HBD 0, PSA 108.17, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cn1
InChIKey: KOGGCDDTQPBCTI-AUWJEWJLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 274.24, ALogP 1.66, HBA 6, HBD 1, PSA 110.63, QED 0.52
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnnn1-c1ccc(C)cc1C
InChIKey: GCQAVKRGUVAVIF-AREJPURVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.4, ALogP 2.75, HBA 8, HBD 2, PSA 111.47, QED 0.38
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc2c(ccc3ccccc32)o1
InChIKey: HSDFDMSYAUCFSY-CIAFOILYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.34, ALogP 4.26, HBA 5, HBD 1, PSA 97.74, QED 0.33
Compound (SMILES): O=C(Cn1nc2ccccc2n1)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIKey: NPBBUFXMZNTQLF-REZTVBANSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 374.74, ALogP 1.85, HBA 8, HBD 2, PSA 135.54, QED 0.4
Compound (SMILES): Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: BRZQSUSWCDYNGT-YBFXNURJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.37, ALogP 2.48, HBA 6, HBD 3, PSA 133.93, QED 0.39
Compound (SMILES): O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1
InChIKey: TTXFRXHXLOPRKT-PGGKNCGUSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.38, ALogP 3.38, HBA 6, HBD 0, PSA 106.02, QED 0.25
Compound (SMILES): CCCCCn1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: DFRYPIGLROSKEQ-HEHNFIMWSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.39, ALogP 2.16, HBA 6, HBD 0, PSA 92.52, QED 0.53
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1
InChIKey: DASKFRDCYOVNDN-SSDVNMTOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.37, ALogP 4.03, HBA 4, HBD 1, PSA 78.84, QED 0.52
Compound (SMILES): COc1cc(OC)cc(C(=O)Oc2ccc(/C=N/Nc3nc4ccccc4s3)cc2OC)c1
InChIKey: YPVDATJEPPDQEI-AFUMVMLFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.52, ALogP 4.99, HBA 9, HBD 1, PSA 91.27, QED 0.17
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3c(C)nn(C)c3C)c3ccccc3n2)cc1C
InChIKey: GFYCEPSQIJWBML-VULFUBBASA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.51, ALogP 4.63, HBA 5, HBD 1, PSA 72.17, QED 0.39
Compound (SMILES): Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1ccccc1O
InChIKey: SUOFHOQQORUHNG-GIDUJCDVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 328.29, ALogP 0.01, HBA 10, HBD 3, PSA 157.34, QED 0.45
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)c1cccs1
InChIKey: CTPIXHQGQQOTHF-LVVPDBGKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.36, ALogP 3.19, HBA 4, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): COc1cc(Br)cc(/C=N/c2nc[nH]n2)c1O
InChIKey: IBMAUEQRPGRLIX-UUILKARUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 297.11, ALogP 2.03, HBA 5, HBD 2, PSA 83.39, QED 0.85
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/c1c(Cl)cccc1Cl
InChIKey: FEXGDGJDKCAICW-UFFVCSGVSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 415.31, ALogP 4.81, HBA 6, HBD 2, PSA 71.75, QED 0.37
Compound (SMILES): CC1(CC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)OCCCO1
InChIKey: GRGQGEXXFPYFLE-ZMOGYAJESA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3086 nM (pChEMBL 5.510000228881836)
Descriptors: MW 437.32, ALogP 4.57, HBA 5, HBD 1, PSA 69.15, QED 0.51
Compound (SMILES): C/C(=N\OCC(=O)NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2o1
InChIKey: JASSGMDNSVCUCB-ZVHZXABRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.46, ALogP 4.26, HBA 4, HBD 1, PSA 63.83, QED 0.64
Compound (SMILES): COc1ccccc1/N=c1\oc2cc(O)ccc2cc1C(=O)NCC1CCCO1
InChIKey: ZUQOTSUCEFVBFP-GYHWCHFESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.43, ALogP 3.29, HBA 6, HBD 2, PSA 93.29, QED 0.69
Compound (SMILES): C/C(CCc1ccc2c(c1)OCO2)=N\N=C(/N)SC1CC(=O)N(c2ccccc2F)C1=O
InChIKey: ZANJFXCNXVPZKX-DHRITJCHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.5, ALogP 3.24, HBA 7, HBD 1, PSA 106.58, QED 0.31
Compound (SMILES): COc1ccc(-c2c/c(=N\CCC(=O)O)c3cc(C)ccc3o2)cc1.[O-][Cl+3]([O-])([O-])O
InChIKey: MVDDYVSBIOFKES-DIRYEVLESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.38, ALogP 3.79, HBA 4, HBD 1, PSA 72.03, QED 0.77
Compound (SMILES): Sc1nncn1/N=C/c1ccc(Br)cc1
InChIKey: BPJDVCYIMVDSFB-LFYBBSHMSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.15, ALogP 2.21, HBA 5, HBD 1, PSA 43.07, QED 0.68
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccsc1
InChIKey: NEQLEJMXGSDOED-ZBJSNUHESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.56, ALogP 5.2, HBA 7, HBD 1, PSA 68.12, QED 0.51
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1cccc(OC)c1
InChIKey: GKLJMKIUYMHWSW-RMLRFSFXSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 498.5, ALogP 3.22, HBA 9, HBD 0, PSA 117.4, QED 0.26
Compound (SMILES): Oc1ccc(/C=N/NC(=S)NC2CC3CCC2C3)cc1
InChIKey: RRAVVVWWUCHATP-CXUHLZMHSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.4, ALogP 2.38, HBA 3, HBD 3, PSA 56.65, QED 0.45
Compound (SMILES): Cc1cc(N/N=C/c2ccc(O)c(C)c2O)nc(-c2ccccc2O)n1
InChIKey: RPAJLGIXQVWOSR-KEBDBYFISA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.38, ALogP 3.32, HBA 7, HBD 4, PSA 110.86, QED 0.42
Compound (SMILES): C=CCc1cccc(/C=N/c2cccn3cc(-c4ccccc4)nc23)c1O
InChIKey: HAMJBWQUARVZFM-BUVRLJJBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.43, ALogP 5.19, HBA 4, HBD 1, PSA 49.89, QED 0.4
Compound (SMILES): CC(C)OCCCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: SCJBAQCKEQRFJA-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 307.78, ALogP 2.92, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: VMRMXLSQHMRHLT-WKULSOCRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 512.39, ALogP 5.96, HBA 5, HBD 2, PSA 96.86, QED 0.18
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1cncc(Br)c1
InChIKey: WZTANKODANEIRR-KEBDBYFISA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.2, ALogP 3.78, HBA 6, HBD 1, PSA 110.63, QED 0.39
Compound (SMILES): COC(=O)N/N=C/c1cn(CCCOc2ccc(C)cc2)c2ccccc12
InChIKey: QNZUVINATWHYDT-HYARGMPZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 365.43, ALogP 4.11, HBA 5, HBD 1, PSA 64.85, QED 0.39
Compound (SMILES): CCCCOc1ccc(CNC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1
InChIKey: XXZTZNTYHILNJT-HZHRSRAPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 401.53, ALogP 3.88, HBA 5, HBD 2, PSA 64.11, QED 0.27
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccco2)cc1
InChIKey: GUQGVNCMOYZRHM-XNTDXEJSSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 257.29, ALogP 2.11, HBA 4, HBD 1, PSA 57.84, QED 0.67
Compound (SMILES): Brc1ccc(-c2ccc(/C=N/Nc3nc4ccccc4[nH]3)o2)cc1
InChIKey: HIWHPSBBUHMBJI-RGVLZGJSSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 381.23, ALogP 5.03, HBA 4, HBD 2, PSA 66.21, QED 0.38
Compound (SMILES): Cc1ccc(-c2c(C)s/c(=N\C(=O)c3ccco3)n2C)cc1
InChIKey: JSOONLWDVGTLNT-ZCXUNETKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 312.39, ALogP 3.7, HBA 4, HBD 0, PSA 47.5, QED 0.72
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C\c2cccc(Br)c2)o1
InChIKey: ABCXJIGKWRYVEV-ZBKNUEDVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 466.68, ALogP 3.92, HBA 7, HBD 1, PSA 115.56, QED 0.34
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1
InChIKey: YIHKBLPGCULFOA-JFLMPSFJSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 6977 nM (pChEMBL 5.159999847412109)
Descriptors: MW 442.57, ALogP 4.44, HBA 5, HBD 2, PSA 87.96, QED 0.45
Compound (SMILES): COc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)ccc1OC(=O)c1cccs1
InChIKey: CDKLQCPPFNJWII-SSDVNMTOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.87, ALogP 4.77, HBA 7, HBD 2, PSA 97.22, QED 0.24
Compound (SMILES): CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(C)n1
InChIKey: JWXCVJIAMZRIRC-KNTRCKAVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.42, ALogP 4.01, HBA 5, HBD 1, PSA 71.78, QED 0.83
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2cnccn2)c(O)c1
InChIKey: QWJBFGPPKJGMIU-VXLYETTFSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 13160 nM (pChEMBL 4.880000114440918)
Descriptors: MW 313.36, ALogP 1.79, HBA 6, HBD 2, PSA 90.71, QED 0.63
Compound (SMILES): Cc1ccsc1/C=N/n1c(S)nnc1-c1ccccn1
InChIKey: WOMHHGKUEHXHFL-OVCLIPMQSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.4, ALogP 2.88, HBA 7, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): COc1ccc(-n2c(C)cc(/C=N/Nc3nnc(C)n3N)c2C)cc1.Cl
InChIKey: HLEXGRQCMRJUOH-ZIOFAICLSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.4, ALogP 2.16, HBA 8, HBD 2, PSA 95.28, QED 0.42
Compound (SMILES): COc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: GDELURXDWOVYLW-JVWAILMASA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4784 nM (pChEMBL 5.320000171661377)
Descriptors: MW 490.54, ALogP 4.44, HBA 6, HBD 2, PSA 114.29, QED 0.26
Compound (SMILES): Cc1nn(-c2cccc(Cl)c2)c(O)c1/C=N/n1c(C)nc2ccccc2c1=O
InChIKey: LXBKQPKSTVRBKQ-SSDVNMTOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.83, ALogP 3.44, HBA 7, HBD 1, PSA 85.3, QED 0.54
Compound (SMILES): COC(=O)c1sccc1N/N=C/c1cccc(OC)c1O
InChIKey: DRFFFOQDDZQKTC-OVCLIPMQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 306.34, ALogP 2.69, HBA 7, HBD 2, PSA 80.15, QED 0.5
Compound (SMILES): N#Cc1c(/N=C/c2ccco2)sc2c1CCCCC2
InChIKey: QWMRXFGGEHXIIP-LICLKQGHSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.36, ALogP 4.23, HBA 4, HBD 0, PSA 49.29, QED 0.61
Compound (SMILES): N#Cc1c(/N=C/c2cccs2)sc2c1CCCCC2
InChIKey: QLBWWLSFFUHUJQ-LICLKQGHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.42, ALogP 4.7, HBA 4, HBD 0, PSA 36.15, QED 0.58
Compound (SMILES): COc1cc(N/N=C/c2ccc(N(C)C)cc2)ncn1
InChIKey: XGGNUGRXIMDYEI-RQZCQDPDSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.32, ALogP 2, HBA 6, HBD 1, PSA 62.64, QED 0.67
Compound (SMILES): C/C(=N\NC(=O)c1ccc(C)cc1)C1C(=O)c2ccccc2C1=O
InChIKey: GNDOBYUUADCSCP-UDWIEESQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.35, ALogP 2.8, HBA 4, HBD 1, PSA 75.6, QED 0.54
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(-c3ccccc3)cc2)cc(OC)c1OC
InChIKey: LVPLVKKMXBECCD-BUVRLJJBSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.44, ALogP 4.14, HBA 5, HBD 1, PSA 69.15, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: CMNLIKIXXZIEFF-YBFXNURJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.35, ALogP 2.56, HBA 7, HBD 2, PSA 122.65, QED 0.41
Compound (SMILES): COCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: HJFFZGUYMUWPSQ-NHFJDJAPSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.45, ALogP 2, HBA 8, HBD 0, PSA 114.64, QED 0.35
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccccc2OCc2cccc(Br)c2)o1
InChIKey: XJPBPQNKLVQFOI-WSDLNYQXSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify antagonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: IC50 = 3687 nM (pChEMBL 5.429999828338623)
Descriptors: MW 413.27, ALogP 4.69, HBA 4, HBD 1, PSA 63.83, QED 0.47
Compound (SMILES): COc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)cc1OC
InChIKey: UWMJYKFGPNGLHE-ZMOGYAJESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 426.86, ALogP 5.31, HBA 6, HBD 1, PSA 94.19, QED 0.31
Compound (SMILES): CC(C)n1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)c2ccccc21
InChIKey: YFELHOOTWHJDJX-UFFVCSGVSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 355.83, ALogP 5.02, HBA 4, HBD 2, PSA 66.62, QED 0.5
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(O)c1/C=N/n1c(C)nc2ccccc2c1=O
InChIKey: URJQWFVIMOEBQD-SSDVNMTOSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.83, ALogP 3.44, HBA 7, HBD 1, PSA 85.3, QED 0.54
Compound (SMILES): Oc1c(Br)cc(/C=N/NC(=S)NCc2ccco2)cc1Br
InChIKey: NXYHMVNOZCEPCO-UBKPWBPPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 433.13, ALogP 3.51, HBA 4, HBD 3, PSA 69.79, QED 0.39
Compound (SMILES): O=C(CN1CCCc2ccccc21)N/N=C/c1ccc(O)cc1O
InChIKey: SPISVIMODGWCIX-YBFXNURJSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 325.37, ALogP 2, HBA 5, HBD 3, PSA 85.16, QED 0.59
Compound (SMILES): CCN(/C=N/c1sc2c(c1C#N)CCCCC2)CC
InChIKey: PPVOJXPATLBXCS-GZTJUZNOSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.42, ALogP 3.89, HBA 3, HBD 0, PSA 39.39, QED 0.47
Compound (SMILES): C/C(=N/NC(=O)c1ccccn1)c1ccco1
InChIKey: RIALSAWSDNZIDK-ZROIWOOFSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 229.24, ALogP 1.83, HBA 4, HBD 1, PSA 67.49, QED 0.64
Compound (SMILES): CN1/C(=C\C=N\NC(=O)c2ccccc2Br)C(C)(C)c2ccccc21
InChIKey: AHHYRYPJQFSHMQ-MYECPZRPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 398.3, ALogP 4.48, HBA 3, HBD 1, PSA 44.7, QED 0.61
Compound (SMILES): O=C(O)c1cccc(NC(=S)N/N=C/c2cccnc2)c1
InChIKey: YUMZFSFRHQDXAG-CXUHLZMHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.34, ALogP 2.1, HBA 4, HBD 3, PSA 86.61, QED 0.46
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CCc2ccc(O)c(O)c2)c1
InChIKey: JZGZXRASSBOSKL-YBFXNURJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 344.37, ALogP 2.2, HBA 6, HBD 3, PSA 100.38, QED 0.41
Compound (SMILES): Nc1c(Cl)ncnc1N/N=C/c1ccc(O)cc1
InChIKey: NUYMHCMRDISAJL-FZSIALSZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 263.69, ALogP 1.86, HBA 6, HBD 3, PSA 96.42, QED 0.45
Compound (SMILES): C/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: LBXQSZJEANWEQV-RIAJZNQQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.42, ALogP 2.81, HBA 8, HBD 3, PSA 90.34, QED 0.5
Compound (SMILES): CN(C)c1ccc(/N=C/c2nc(-c3ccccc3)oc2OC(=O)c2cccc(Cl)c2)cc1
InChIKey: JYLJVECKHGUUMG-JVWAILMASA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 445.91, ALogP 6.03, HBA 6, HBD 0, PSA 67.93, QED 0.27
Compound (SMILES): CCOc1ccccc1NC(=O)C(=O)N/N=C/c1cc(Br)ccc1O
InChIKey: BBOWCIBPWFIKLP-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 406.24, ALogP 2.64, HBA 5, HBD 3, PSA 100.02, QED 0.4
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=S)Nc1ccccc1F
InChIKey: XVMDUCPLYPUKEG-BUVRLJJBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 422.53, ALogP 4.24, HBA 5, HBD 2, PSA 57.48, QED 0.37
Compound (SMILES): COc1cc(C(=O)O/N=C2\C=CC(=O)C(C)=C2)cc(OC)c1OC
InChIKey: ZXKWLZOEJKQYPH-LDADJPATSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.32, ALogP 2.31, HBA 7, HBD 0, PSA 83.42, QED 0.47
Compound (SMILES): C/C(=C\C(=O)c1cccnc1)Nc1ccc(O)cc1
InChIKey: YJVDMNPGQGXXGJ-PKNBQFBNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.29, ALogP 2.99, HBA 4, HBD 2, PSA 62.22, QED 0.5
Compound (SMILES): Cc1ccc(/C=c2\sc3n(c2=O)CN(c2ccc(Br)cc2)CN=3)o1
InChIKey: ORPDFUXGDRWMSC-NVNXTCNLSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.29, ALogP 2.46, HBA 6, HBD 0, PSA 50.74, QED 0.66
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: ABJALCOAMMGTJD-JLHYYAGUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 252.31, ALogP 3.98, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): CCCCCOCC1CC(C/C(C)=N/Nc2nc(-c3ccccc3)cs2)C(=O)O1
InChIKey: DVUVPUFNMDMYJB-LFVJCYFKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.56, ALogP 5.13, HBA 7, HBD 1, PSA 72.81, QED 0.24
Compound (SMILES): N#C/C(=C\c1cccc(Cl)c1)C(=O)c1ccccc1
InChIKey: XEINMLXWTSFILX-NTEUORMPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  64060 nM (pChEMBL 4.192999839782715)
Descriptors: MW 267.72, ALogP 4.13, HBA 2, HBD 0, PSA 40.86, QED 0.48
Compound (SMILES): CCCCSc1nc(C)cc(SCC(=O)N/N=C/c2cccc(OC)c2O)n1
InChIKey: DVBNOHVBHNTLRJ-RGVLZGJSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 420.56, ALogP 3.63, HBA 8, HBD 2, PSA 96.7, QED 0.15
Compound (SMILES): COc1ccc(/C=N/Nc2ncnc3scc(-c4ccccc4)c23)cc1OC
InChIKey: YTEACULBQADDNM-BHGWPJFGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.47, ALogP 4.82, HBA 7, HBD 1, PSA 68.63, QED 0.38
Compound (SMILES): O=C(N/N=C(\c1ccccc1)c1ccccn1)c1cccc([N+](=O)[O-])c1
InChIKey: KQDQBRUZHZMHIN-DYTRJAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 346.35, ALogP 3.17, HBA 5, HBD 1, PSA 97.49, QED 0.44
Compound (SMILES): O=C(N/N=C\C1C(=O)NC(=S)N(c2ccccc2)C1=O)c1ccc(O)cc1
InChIKey: ABVOFARNOYTFSU-GRSHGNNSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.4, ALogP 1.17, HBA 6, HBD 3, PSA 111.1, QED 0.32