lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(NC(=O)CN(C)Cc1nc(O)c2ccccc2n1)c1ccccc1
InChIKey: GDWGZXJBYXXCSW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 350.42, ALogP 2.64, HBA 5, HBD 2, PSA 78.35, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1ncnc2ccccc12
InChIKey: DGAKDVIAOVPIHJ-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 456.59, ALogP 3.84, HBA 6, HBD 1, PSA 92.26, QED 0.45
Compound (SMILES): Oc1[nH]c2ccc(Br)cc2c1N=NC(S)=NCC1CCCO1
InChIKey: IUXPMIPMLASIDI-UHFFFAOYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 383.27, ALogP 4.18, HBA 4, HBD 3, PSA 82.33, QED 0.32
Compound (SMILES): Cc1cc(-n2ccc(=O)[nH]c2=O)nc(-c2ccccc2)n1
InChIKey: QKORINMEUYMTTE-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 280.29, ALogP 1.29, HBA 5, HBD 1, PSA 80.64, QED 0.77
Compound (SMILES): O=C(CN1C(=O)CCC1=O)Nc1nc(-c2ccc(Cl)s2)cs1
InChIKey: SHEVNIWMBHJRSA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.83, ALogP 2.61, HBA 6, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): CO[C@@H]1/C=C\O[C@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C[C@H](C)[C@@H](O)[C@H](C)[C@H](O)C(C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: HJYYPODYNSCCOU-FXWATRKISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 697.78, ALogP 4.75, HBA 12, HBD 6, PSA 201.31, QED 0.14
Compound (SMILES): COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)Nc4cccc(O)c4)c3N2)cc1OC
InChIKey: ZIBSAESRVDTVMG-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 462.43, ALogP 4.52, HBA 7, HBD 3, PSA 97.64, QED 0.52
Compound (SMILES): O=C(COc1ccccc1)N(Cc1ccco1)c1ccc(O)cc1
InChIKey: CTKSYUMPHISMKX-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.35, ALogP 3.6, HBA 4, HBD 1, PSA 62.91, QED 0.75
Compound (SMILES): Cc1cccc(/C=C2\Oc3cc(OS(C)(=O)=O)ccc3C2=O)c1
InChIKey: YRAGUKFYOCBMQD-SXGWCWSVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 330.36, ALogP 2.95, HBA 5, HBD 0, PSA 69.67, QED 0.64
Compound (SMILES): CCOc1ccc(C(=O)CSCCC(=O)O)cc1
InChIKey: VFDKJNUWGDTVNP-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 268.33, ALogP 2.48, HBA 4, HBD 1, PSA 63.6, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1[N+](=O)[O-])C1C(c2ccccc2)=C1c1ccccc1
InChIKey: SHTBWECSTDNYSG-UHFFFAOYSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.38, ALogP 4.77, HBA 3, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): Cc1ccc2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2c1
InChIKey: CWOTYDZTMYXDCE-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.45, ALogP 3.42, HBA 4, HBD 0, PSA 36.69, QED 0.68
Compound (SMILES): CSc1nc2c(c(OC(=O)c3ccccc3Cl)n1)CCCC2
InChIKey: PTYVONWKVLLEQI-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.83, ALogP 3.95, HBA 5, HBD 0, PSA 52.08, QED 0.48
Compound (SMILES): O=C(CSC1=NS(=O)(=O)c2ccccc2N1)Nc1nccs1
InChIKey: GJQZGYXSQOMFRS-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 354.44, ALogP 1.99, HBA 7, HBD 2, PSA 100.52, QED 0.87
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2c(NCc3cccs3)sc3c2CCCC3)cc1
InChIKey: PREWSDSHKGMBEG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.59, ALogP 5.73, HBA 6, HBD 2, PSA 67.43, QED 0.46
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(N)c1S(=O)(=O)c1ccccc1
InChIKey: QBSJZQCEPVPFAX-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.42, ALogP 2.23, HBA 8, HBD 3, PSA 133.22, QED 0.62
Compound (SMILES): COc1ccc(NS(=O)(=O)CC(C)C)c(OC)c1
InChIKey: LNMKTEZBSKGOQI-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.35, ALogP 2.1, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: HBMVCBKPPNHSNV-UHFFFAOYSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 344.44, ALogP 3.03, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): CCC(C)NC(=O)c1ccc(CS(=O)(=O)Cc2ccc(Cl)cc2)o1
InChIKey: NMIXEEZPODKTNA-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.87, ALogP 3.58, HBA 4, HBD 1, PSA 76.38, QED 0.81
Compound (SMILES): N#Cc1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2NCC2CCCO2)cc1
InChIKey: WYLSYGNDJHMBCN-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 499.59, ALogP 2.22, HBA 8, HBD 3, PSA 132.79, QED 0.48
Compound (SMILES): COc1cc(C(=O)OCC(=O)NC(=O)c2cccn2C)ccc1OC(F)F
InChIKey: QUEGLMRMPJJNCM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.32, ALogP 1.75, HBA 7, HBD 1, PSA 95.86, QED 0.73
Compound (SMILES): CCN(CC)CCN(Cc1cc2cc(C)ccc2nc1O)C(S)=NCc1ccco1
InChIKey: FUVVRXPNGKXAFR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 426.59, ALogP 4.47, HBA 5, HBD 2, PSA 65.1, QED 0.3
Compound (SMILES): CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1
InChIKey: UKMRBMDAHAXLBL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 446.46, ALogP 0, HBA 10, HBD 2, PSA 151.72, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C(=O)Oc2ccc3ccc(=O)oc3c2)c2ccccc2)cc1
InChIKey: CALAKCFBSGTYPW-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 449.48, ALogP 3.73, HBA 6, HBD 1, PSA 102.68, QED 0.27
Compound (SMILES): Cc1sc(NC(=O)CCS(=O)(=O)c2ccccc2)c(C#N)c1C
InChIKey: YMQIOAXMHSOVPZ-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.45, ALogP 3.04, HBA 5, HBD 1, PSA 87.03, QED 0.9
Compound (SMILES): COc1cc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc(OC)c1
InChIKey: IDXCGIXGGXPSNT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 428.3, ALogP 3.27, HBA 5, HBD 1, PSA 81.7, QED 0.73
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(F)cc1
InChIKey: LDHXJYGJEQNKCT-UHFFFAOYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 334.78, ALogP 3.57, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): Cc1nc(C)c(CC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccn2)s1
InChIKey: WWALQKSQBSDRFL-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.52, ALogP 4.35, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): Cc1ccn2cc(-c3ccc(O)c(O)c3)nc2c1.Cl
InChIKey: XNBCSVUOAUWNAN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 240.26, ALogP 2.72, HBA 4, HBD 2, PSA 57.76, QED 0.64
Compound (SMILES): CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1O
InChIKey: WXYSMOXLOZVARV-JYRVWZFOSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 26581.3 nM (pChEMBL 4.579999923706055)
Descriptors: MW 388.22, ALogP 3.9, HBA 5, HBD 1, PSA 68.12, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1
InChIKey: RZYCEGDNRFZEJW-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.47, ALogP 2.2, HBA 4, HBD 0, PSA 64.41, QED 0.85
Compound (SMILES): CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1C
InChIKey: HIKAYUYKFLRFCF-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 365.45, ALogP 3.34, HBA 5, HBD 0, PSA 76.82, QED 0.78
Compound (SMILES): CCCn1c(=O)c2sccc2n2c(CCCC(=O)NCCOC)nnc12
InChIKey: HJMCHLRWPBLEBL-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.47, ALogP 1.6, HBA 8, HBD 1, PSA 90.52, QED 0.57
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)NCCc1csc(-c2ccccc2)n1
InChIKey: AMCZBHHCVNIEHX-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 356.45, ALogP 3.14, HBA 4, HBD 2, PSA 79.29, QED 0.78
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc(CS(=O)(=O)c2ccccc2OC)o1
InChIKey: WMTKBUGJFUWMCN-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 415.47, ALogP 3.2, HBA 6, HBD 1, PSA 94.84, QED 0.61
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NCc1cccc([N+](=O)[O-])c1
InChIKey: OCXYBQFGMZSUNU-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.27, ALogP 3.12, HBA 6, HBD 1, PSA 107.54, QED 0.65
Compound (SMILES): Oc1nnc2ccccc2c1O
InChIKey: XYYSYQXZORUJPN-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 162.15, ALogP 1.04, HBA 4, HBD 2, PSA 66.24, QED 0.61
Compound (SMILES): CC1CCCCC1NC(=O)COC(=O)c1ccccn1
InChIKey: JAFSUJYFYZMYFE-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 276.34, ALogP 1.93, HBA 4, HBD 1, PSA 68.29, QED 0.85
Compound (SMILES): CC1CCN(C(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCS4)CC1
InChIKey: LXCRYZAOCHEUHB-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Candida dubliniensis (strain CD36 / CBS 7987 / NCPF 3949 / NRRLY-17841) (Yeast)
UniProt: B9W6M3
Assay: PUBCHEM_BIOASSAY: Reversing Antifungal Drug Resistance Measured in Microorganism System Using Plate Reader - 2037-01_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2007]
Measurement: AC50 = 2938 nM (pChEMBL 5.53000020980835)
Descriptors: MW 382.49, ALogP 2.72, HBA 6, HBD 0, PSA 60.13, QED 0.64
Compound (SMILES): O=C(CCC(=O)Nc1nnc(C2CCCCC2)s1)Nc1ccccc1
InChIKey: ZIWNGEZRHOWWGA-UHFFFAOYSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 358.47, ALogP 3.94, HBA 5, HBD 2, PSA 83.98, QED 0.82
Compound (SMILES): Cc1cccc(-c2noc(CCC(=O)NCCc3ccccc3)n2)c1
InChIKey: KEECYOHZADCJKG-UHFFFAOYSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 335.41, ALogP 3.34, HBA 4, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): Cc1ccc(CN2CCCn3nc(C(=O)NCc4cc(C)ccc4C)cc3C2=O)cc1
InChIKey: QSBVRJYWDNSUQZ-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 416.53, ALogP 3.78, HBA 4, HBD 1, PSA 67.23, QED 0.69
Compound (SMILES): C=CCn1c(SC)nnc1-c1ccc2ncccc2c1
InChIKey: XLWOIYPFTPVDAA-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.37, ALogP 3.4, HBA 5, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc(F)cc2)n2nc(-c3ccccc3Cl)nc2N1
InChIKey: INUZFGARJMTFHT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 383.81, ALogP 3.51, HBA 5, HBD 2, PSA 85.83, QED 0.72
Compound (SMILES): O=C(CCCCCn1c(=O)c2sccc2n(Cc2ccc(Cl)cc2)c1=O)NCc1ccc2c(c1)OCO2
InChIKey: YLWKROMNOUVTPQ-UHFFFAOYSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 540.04, ALogP 4.53, HBA 8, HBD 1, PSA 91.56, QED 0.3
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccccc2C(=O)N2CCNC(=O)C2)CC1
InChIKey: VOVBWGFSFMTTII-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 381.45, ALogP 0.06, HBA 5, HBD 1, PSA 96.02, QED 0.8
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COc1ncnc2ccccc12
InChIKey: HLTFZHIBXCOZPC-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.38, ALogP 3.01, HBA 6, HBD 1, PSA 94.17, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)NNC(=S)NC(=O)c1cccs1
InChIKey: WQDDPMKUTXPILC-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.41, ALogP 2.01, HBA 4, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): CSc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)Nc2cccc(F)c2)cc1
InChIKey: CIAXBMCAVSVELD-HYARGMPZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.51, ALogP 5.27, HBA 3, HBD 2, PSA 58.2, QED 0.42
Compound (SMILES): COc1cccc(CNc2nccs2)c1O
InChIKey: BBCYPLDJAJKESM-UHFFFAOYSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 236.3, ALogP 2.47, HBA 5, HBD 2, PSA 54.38, QED 0.86
Compound (SMILES): Cc1nn(C)c(C)c1NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: DVXXXBRRDNPZMK-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 301.43, ALogP 3.58, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): COc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1cccs1
InChIKey: VEKAFAWIFQTLFU-UHFFFAOYSA-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 388.47, ALogP 3.81, HBA 5, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): CCOC(=O)N1CCc2c(sc3c2C(O)=NC(c2ccc(N(C)C)cc2)N3)C1
InChIKey: DRRXFPVBQHSEKC-UHFFFAOYSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 400.5, ALogP 3.76, HBA 6, HBD 2, PSA 77.4, QED 0.82
Compound (SMILES): Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2
InChIKey: GHLGNFXLUPXCKQ-VVZHRXSXSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 465.02, ALogP 6.58, HBA 3, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): CC1C=CCC2C(=O)N(c3cccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c3)C(=O)C12
InChIKey: RSSGZZGOMCPFEH-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 447.51, ALogP 3.49, HBA 4, HBD 0, PSA 60.93, QED 0.53
Compound (SMILES): Clc1ccc(N2COC3c4cccc5cccc(c45)C32)cc1
InChIKey: CGZXQIFYJMIPIY-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.78, ALogP 5.08, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)C3(SCC(=O)N3c3ccccc3)c3ccccc32)c1
InChIKey: OQQJFIDJHIBHMK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.53, ALogP 3.91, HBA 4, HBD 1, PSA 69.72, QED 0.66
Compound (SMILES): COCCn1c(S)nnc1-c1ccccc1F
InChIKey: NNJDECPUMZGNGF-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.3, ALogP 2.02, HBA 5, HBD 1, PSA 39.94, QED 0.85
Compound (SMILES): CCC(=O)Nc1cc(C(=O)OCC(=O)c2ccccc2)ccc1C
InChIKey: UMADLSPRYRXGGA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 325.36, ALogP 3.38, HBA 4, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): c1ccc(CNc2ccc3ccccc3n2)nc1
InChIKey: VFUXRFAJURRKPW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 235.29, ALogP 3.24, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Cc1cc(Cl)c(OCCOCCN2CCCC(C)C2)c(Br)c1.O=C(O)C(=O)O
InChIKey: XGDXWKWVHOSXSV-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.75, ALogP 4.54, HBA 3, HBD 0, PSA 21.7, QED 0.64
Compound (SMILES): Cc1cccc(C(=O)N[C@H](C(=O)NCCc2ccc(Cl)cc2)C(C)C)c1
InChIKey: DXTVPMDEHYYPHE-IBGZPJMESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.9, ALogP 3.76, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): O=C(O)c1cnc2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1O
InChIKey: GMVYQVRGVKHVCN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 431.45, ALogP 2.29, HBA 6, HBD 2, PSA 111.04, QED 0.65
Compound (SMILES): CCn1cc(CNC(=O)c2cc(-c3ccccc3OC)nc3ccccc23)c(C)n1
InChIKey: UYHRXQKQTFJWBA-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.48, ALogP 4.37, HBA 5, HBD 1, PSA 69.04, QED 0.52
Compound (SMILES): CSCCC(NC(=O)c1occc1C)C(=O)O
InChIKey: YMWOJDLASIWRIA-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.31, ALogP 1.52, HBA 4, HBD 2, PSA 79.54, QED 0.81
Compound (SMILES): CN(C)c1ccc(C(CNC(=O)Cc2ccc(Cl)cc2)N2CCOCC2)cc1
InChIKey: FGXUYBKNBPJSAZ-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.94, ALogP 3.14, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cnc3cc(C)nn3c2N)cc1
InChIKey: JAJIYTJUCYDMFY-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.36, ALogP 1.76, HBA 6, HBD 1, PSA 90.35, QED 0.78
Compound (SMILES): O=c1ccn(-c2cccc(C(F)(F)F)c2)nc1-c1ccn(-c2ccccc2)n1
InChIKey: WLWVEKJXYGYSBO-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.35, ALogP 4.1, HBA 5, HBD 0, PSA 52.71, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1
InChIKey: FKSKUOJJASYTFZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 394.5, ALogP 4.21, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1-c1nnc(COc2ccccc2)o1
InChIKey: NFBWJXWVFFKFLY-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.28, ALogP 5.19, HBA 6, HBD 0, PSA 70.15, QED 0.4
Compound (SMILES): CCc1nc(SCc2ccccn2)nc(O)c1C
InChIKey: RFDQYNTVCVLRRV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 261.35, ALogP 2.74, HBA 5, HBD 1, PSA 58.9, QED 0.68
Compound (SMILES): COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(Br)o2)c1
InChIKey: DLUOBWDYBCZQNX-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.28, ALogP 2.83, HBA 6, HBD 1, PSA 75.02, QED 0.76
Compound (SMILES): COc1ccccc1-n1cc(-c2ccc(Cl)cc2)nc1O
InChIKey: MAQKJQYWJQKKHX-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.75, ALogP 3.91, HBA 4, HBD 1, PSA 47.28, QED 0.8
Compound (SMILES): CCOC(=O)CCCOC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: QUODPPAHGGMIMV-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.4, ALogP 1.44, HBA 6, HBD 0, PSA 89.98, QED 0.52
Compound (SMILES): CC(Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(=O)O
InChIKey: GIAHIGGPWGTASW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.33, ALogP 2.5, HBA 6, HBD 1, PSA 80.38, QED 0.74
Compound (SMILES): COc1ccccc1OCCCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: NBLSGTCFZFACRW-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.45, ALogP 3.33, HBA 5, HBD 1, PSA 60.03, QED 0.72
Compound (SMILES): FC(F)(F)c1nnc2sc(-c3cccs3)nn12
InChIKey: RWMQISBOYWWFNI-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.27, ALogP 2.93, HBA 6, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N(C)Cc1ccc(F)cc1
InChIKey: LSUALKSSZAYYQB-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 426.51, ALogP 3.88, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2ccccc2OC(F)F)C1
InChIKey: DJYHOUXSKVVJBH-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.4, ALogP 4.11, HBA 5, HBD 0, PSA 48, QED 0.7
Compound (SMILES): CN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCS(=O)(=O)C1
InChIKey: RZPCESXSVSXNBJ-UHFFFAOYSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 400.52, ALogP 1.12, HBA 5, HBD 0, PSA 91.83, QED 0.76
Compound (SMILES): CCOc1cccc(=O)c2c(C)oc(C)c12
InChIKey: JGARVUDPDZXBGL-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 218.25, ALogP 2.81, HBA 3, HBD 0, PSA 39.44, QED 0.78
Compound (SMILES): O=C1CCCN1Cc1ncnn1-c1ccccc1
InChIKey: VQUHWQZLHDKXLR-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 242.28, ALogP 1.39, HBA 4, HBD 0, PSA 51.02, QED 0.82
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccc(-c3cccc(Br)c3)o2)c1)c1ccco1
InChIKey: GWQHZKXQGNKXCL-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.28, ALogP 5.81, HBA 4, HBD 2, PSA 84.48, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1
InChIKey: QIIPXDFJGGVUJA-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.76, ALogP 2.24, HBA 3, HBD 2, PSA 89.26, QED 0.91