lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2nc(C)c(NS(=O)(=O)c3ccc(F)cc3)c(O)n2n1
InChIKey: ZBDFXFFZFNCMQD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.34, ALogP 1.39, HBA 7, HBD 2, PSA 109.48, QED 0.75
Compound (SMILES): Cc1nnc(C)c2c(C)n(-c3ccc(Br)cc3)c(C)c12
InChIKey: GMBUCLWZLPOFGJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.23, ALogP 4.42, HBA 3, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): COc1ccc(NC(=S)N2CCN(Cc3ccc(C)cc3)CC2)cc1
InChIKey: UQUCIJZGHVGJTP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.51, ALogP 3.52, HBA 3, HBD 1, PSA 27.74, QED 0.85
Compound (SMILES): O=C(c1ccccc1F)c1cn(CC(=O)N2CCCCC2)c2ccccc12
InChIKey: CBMJXJAJGSDBIZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.42, ALogP 4.02, HBA 3, HBD 0, PSA 42.31, QED 0.66
Compound (SMILES): CC(C)NC(=O)C1CCCN(c2nnc(-n3cccc3)s2)C1
InChIKey: FJOQBKVRZTUNQT-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 319.43, ALogP 2.07, HBA 6, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1
InChIKey: NOXPBBNJECMBLM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.38, ALogP 0.86, HBA 6, HBD 0, PSA 90.19, QED 0.83
Compound (SMILES): O=c1cc(NC2CCCCC2)c2ccccc2o1
InChIKey: RLIXVONFOXAXLN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 243.31, ALogP 3.54, HBA 3, HBD 1, PSA 42.24, QED 0.82
Compound (SMILES): COc1cccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)c1
InChIKey: CHVKXJLMLUWQJB-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 430.48, ALogP 3.02, HBA 6, HBD 1, PSA 98.08, QED 0.67
Compound (SMILES): CC(=O)NC1(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)CCCC1
InChIKey: XGXAHLRAQBVPKY-UHFFFAOYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 392.85, ALogP 2.48, HBA 7, HBD 2, PSA 111.03, QED 0.78
Compound (SMILES): COc1cccc(-c2nccc(NCc3cnc(C)cn3)n2)c1
InChIKey: FTOGHBNAQJRVFK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.36, ALogP 2.86, HBA 6, HBD 1, PSA 72.82, QED 0.78
Compound (SMILES): C[C@H](N)c1nnc(SCc2c(Cl)cccc2Cl)o1.Cl
InChIKey: NELOPKOPXXPPSK-RGMNGODLSA-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 304.2, ALogP 3.69, HBA 5, HBD 1, PSA 64.94, QED 0.87
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)C2=C(C)C(=O)OC23CCC(C)CC3)c1
InChIKey: VZRIDUPCENEHHS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 387.48, ALogP 3.18, HBA 5, HBD 1, PSA 73.86, QED 0.76
Compound (SMILES): Fc1ccc(N=C(S)N2CCc3ccccc3C2)c(F)c1
InChIKey: LZNVVOSDYYOMGG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.37, ALogP 3.94, HBA 1, HBD 1, PSA 15.6, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3O)[nH]n2)cc1Cl
InChIKey: UHFJXSWBDOUCLR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 371.82, ALogP 4.31, HBA 4, HBD 3, PSA 87.24, QED 0.64
Compound (SMILES): c1cc(C2OCCN2CC2COC3(CCCC3)O2)ccn1
InChIKey: WAEWJDZLUOKEQZ-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 290.36, ALogP 2.1, HBA 5, HBD 0, PSA 43.82, QED 0.85
Compound (SMILES): CC(C)c1nnc(NC(=O)CCC(=O)NCC2CCCO2)s1
InChIKey: UEKNZHAQWKFJQV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.42, ALogP 1.68, HBA 6, HBD 2, PSA 93.21, QED 0.79
Compound (SMILES): O=CN1CCN(CC(O)Cn2c3ccccc3c3ccccc32)CC1
InChIKey: PEWAINFWNZDQBS-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 337.42, ALogP 1.93, HBA 4, HBD 1, PSA 48.71, QED 0.72
Compound (SMILES): CC(c1ccccc1)N1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O
InChIKey: UUTBRGSTQJFDOS-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 414.42, ALogP 3.99, HBA 4, HBD 2, PSA 103.78, QED 0.61
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@H]1N
InChIKey: AJJVPRZNCVVRFJ-PKUDVMQFSA-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 867.1, ALogP 3.14, HBA 9, HBD 10, PSA 287.93, QED 0.07
Compound (SMILES): O=C(CSc1nc[nH]n1)Nc1nsc(-c2ccccc2)n1
InChIKey: BRIDYRRPAGROEM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.39, ALogP 2.05, HBA 7, HBD 2, PSA 96.45, QED 0.7
Compound (SMILES): COc1ccccc1-n1c(O)cc(=O)nc1SC
InChIKey: MFXGTKJMHIFJKZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 264.31, ALogP 1.67, HBA 6, HBD 1, PSA 64.35, QED 0.67
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2nnc(NC(=O)CC(C)C)s2)cc1
InChIKey: XVXPWTAVOMUJLB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.48, ALogP 2.66, HBA 6, HBD 1, PSA 92.26, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2nc(-c3cccc(C)c3)no2)C2CCCCC2)cc1
InChIKey: VIKJPQOQFXOLTK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 441.55, ALogP 4.58, HBA 6, HBD 0, PSA 85.53, QED 0.53
Compound (SMILES): Cc1ccc(-n2c(=O)c3cccnc3n2CC(=O)Nc2ccc(Br)cc2)cc1C
InChIKey: UCFOVWXEASRLEO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.32, ALogP 4.21, HBA 5, HBD 1, PSA 68.92, QED 0.51
Compound (SMILES): N#C/C(=C/c1ccccc1[N+](=O)[O-])c1nnc2n1CCCCC2
InChIKey: YKRYZRSUDYJJBT-RAXLEYEMSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.33, ALogP 2.98, HBA 6, HBD 0, PSA 97.64, QED 0.49
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(C)=O)cc2)cc1Br
InChIKey: DACUMASOFVTGFY-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 465.33, ALogP 2.37, HBA 5, HBD 4, PSA 108.56, QED 0.41
Compound (SMILES): COc1ccccc1C1C([N+](=O)[O-])=C(N)Oc2c1c(=O)oc1ccccc21
InChIKey: WSGCDVOWKYOSPM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.33, ALogP 2.73, HBA 7, HBD 1, PSA 117.83, QED 0.43
Compound (SMILES): Cc1ccc(NCc2ccccc2-c2nnc(-c3ccccc3Cl)o2)cc1Cl
InChIKey: VHANVIJDVWSLQF-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.3, ALogP 6.63, HBA 4, HBD 1, PSA 50.95, QED 0.4
Compound (SMILES): Clc1ccc(-c2nnc3sc(Cc4cccs4)nn23)cc1
InChIKey: JSEHQJJIJOMWNN-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 332.84, ALogP 4.16, HBA 6, HBD 0, PSA 43.08, QED 0.57
Compound (SMILES): CCSc1nc(C2CC2)cc(-c2ccco2)c1C#N
InChIKey: XOPSNCJTERRGQF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.36, ALogP 4.2, HBA 4, HBD 0, PSA 49.82, QED 0.78
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIKey: JQLBCXQLHUZBHY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 407.29, ALogP 4.51, HBA 4, HBD 0, PSA 64.35, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCC(C)CC4)nn3)c2)cc1OC
InChIKey: CLZHLELOJJSNKP-UHFFFAOYSA-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 468.58, ALogP 4.2, HBA 7, HBD 1, PSA 93.65, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1
InChIKey: VUVXCRAMVJTLFK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.35, ALogP 3.24, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): COc1cc(OC)c(NC(=O)c2c3c(nn2C)-c2ccccc2SC3)cc1Cl
InChIKey: WNVLCYRXJFCOOH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 415.9, ALogP 4.62, HBA 6, HBD 1, PSA 65.38, QED 0.67
Compound (SMILES): CCOc1ccc(Nc2oc(-c3cccc(Cl)c3)nc2C#N)cc1
InChIKey: DCDPLUUUGJASDJ-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 339.78, ALogP 5.01, HBA 5, HBD 1, PSA 71.08, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc3c(cc2O)OCO3)CC1
InChIKey: VPFFELAIQVYSLW-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 342.4, ALogP 2.45, HBA 6, HBD 1, PSA 54.4, QED 0.92
Compound (SMILES): COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2cccs2)cc1
InChIKey: AWVNCQBWYXMSOM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.43, ALogP 3.63, HBA 5, HBD 2, PSA 80.56, QED 0.67
Compound (SMILES): CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C)c2n1
InChIKey: ACPAMUUXGJTFDV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.76, ALogP 2.48, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1ccc(O)cc1O
InChIKey: QTDZYXKOLOJGQB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.59, ALogP 4.59, HBA 10, HBD 2, PSA 101.13, QED 0.29
Compound (SMILES): COc1ccccc1CNC(=O)CSc1ccc(Br)cc1
InChIKey: ICQBCYYNKDCIDC-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 366.28, ALogP 3.87, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CCS(=O)(=O)CCSc1nc2ccccc2o1
InChIKey: SZJUATBTCPUOFV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.36, ALogP 2.35, HBA 5, HBD 0, PSA 60.17, QED 0.78
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCC2)N(CCO)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1OC
InChIKey: YJRIMYYOACGGAN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 512.57, ALogP 1.88, HBA 10, HBD 2, PSA 144.84, QED 0.39
Compound (SMILES): COCCN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C(c3ccccc3)=C2C=C1CCCC(=O)OC
InChIKey: QMCHPVPVCWITJR-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 521.61, ALogP 4.16, HBA 8, HBD 0, PSA 99.21, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCOCC1
InChIKey: VZEXPISEGUNZGM-UHFFFAOYSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 416.46, ALogP 1.84, HBA 6, HBD 2, PSA 113.62, QED 0.66
Compound (SMILES): O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1ccn(Cc2ccccc2)c1)c1ccc(Br)cc1
InChIKey: WKPKNTGDKSQFAW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 520.41, ALogP 4.91, HBA 5, HBD 0, PSA 82.83, QED 0.3
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2CC
InChIKey: QJXLZAVWMZPJAB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.34, ALogP 3.29, HBA 5, HBD 0, PSA 57.01, QED 0.69
Compound (SMILES): CC(C)NC(=O)c1onc(CSc2cccc(F)c2)c1C(=O)O
InChIKey: IPHUQBRHXDCYJN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.36, ALogP 2.94, HBA 5, HBD 2, PSA 92.43, QED 0.79
Compound (SMILES): CCN(C(=O)c1cc2c(C)nc3ccccc3c2o1)c1cc(Cl)ccc1OC
InChIKey: FAEQCBDENAVFJY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.86, ALogP 5.62, HBA 4, HBD 0, PSA 55.57, QED 0.45
Compound (SMILES): CCCCN(Cc1ccccc1)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2
InChIKey: NHRHAVCSCGESLL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.41, ALogP 4.35, HBA 3, HBD 0, PSA 57.69, QED 0.61
Compound (SMILES): CCN1C(=O)S/C(=C/c2ccsc2)C1=O
InChIKey: HYKQQGYHEXTYGH-VMPITWQZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 239.32, ALogP 2.8, HBA 4, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): COc1ccccc1N=Nc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: ISTFTATZQQNYEU-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 354.41, ALogP 6.17, HBA 4, HBD 1, PSA 62.63, QED 0.44
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2cnccn2)c1
InChIKey: JDNNDOFIUBJGIQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 227.27, ALogP 2.35, HBA 3, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)CCNC(=O)c2ccc(F)cc2)CC1
InChIKey: BWNMBNZQVYMSRZ-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 387.43, ALogP 0.66, HBA 5, HBD 1, PSA 96.02, QED 0.77
Compound (SMILES): O=C(NCCc1nc2ccccc2n1CCOc1ccc2ccccc2c1)C1CCCCC1
InChIKey: BVQFJGXHSDAJHA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 441.58, ALogP 5.51, HBA 4, HBD 1, PSA 56.15, QED 0.39
Compound (SMILES): Cc1cc2c(C)nc3ccccc3c2o1
InChIKey: ZFOCMWZKYXXLBD-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 197.24, ALogP 3.6, HBA 2, HBD 0, PSA 26.03, QED 0.55
Compound (SMILES): CCOc1ccc(CNC(=O)Cn2c(=O)c3cccn3c3ccc(F)cc32)cc1OC
InChIKey: BHDXQIGOZHJVRX-UHFFFAOYSA-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.44, ALogP 3.12, HBA 6, HBD 1, PSA 73.97, QED 0.5
Compound (SMILES): CC(C)CCOc1ccc(C(=O)CCNC(C)C(=O)O)cc1
InChIKey: RALYRWANBIGJKG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 307.39, ALogP 2.75, HBA 4, HBD 2, PSA 75.63, QED 0.65
Compound (SMILES): CCSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIKey: XHCSDINFVFGFJY-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 159.2 nM (pChEMBL 6.800000190734863)
Descriptors: MW 352.49, ALogP 2.38, HBA 6, HBD 0, PSA 68.09, QED 0.77
Compound (SMILES): O=C(CSC1=NCCS1)Nc1ccnc2ccccc12
InChIKey: TWOFHWRGBVXPPX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 303.41, ALogP 3.01, HBA 5, HBD 1, PSA 54.35, QED 0.95
Compound (SMILES): CC(C)C(=O)NC(Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl
InChIKey: OTRXTFIVXJNQHL-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 412.07, ALogP 5.24, HBA 2, HBD 2, PSA 41.13, QED 0.53
Compound (SMILES): O=C(NC1CC1)c1cnc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1O
InChIKey: NQPMFVAONPKAOF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.43, ALogP 3.65, HBA 5, HBD 3, PSA 108.39, QED 0.55
Compound (SMILES): O=C(/C=C/c1cn(CC(O)CN2CCOCC2)c2ccccc12)c1cccs1
InChIKey: KNSVPMPQEKEHRK-BQYQJAHWSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.51, ALogP 3.29, HBA 6, HBD 1, PSA 54.7, QED 0.49
Compound (SMILES): CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nnc(Nc2cccc(C)c2)s1
InChIKey: AKSNEDYXORLNFK-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 455.61, ALogP 4.34, HBA 7, HBD 2, PSA 87.22, QED 0.47
Compound (SMILES): COc1ccc(Cn2nnc3c(O)nc(C4CCCN(C(=O)c5ccccc5)C4)nc32)cc1
InChIKey: QETAKCIILWAFLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 444.5, ALogP 3, HBA 8, HBD 1, PSA 106.26, QED 0.5
Compound (SMILES): CCOc1ccc(CCNC(=O)COC(=O)c2sccc2C)cc1OCC
InChIKey: BWYYADXSDWLEST-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 391.49, ALogP 3.37, HBA 6, HBD 1, PSA 73.86, QED 0.63
Compound (SMILES): N#Cc1nc(-c2ccccc2Cl)oc1N1CCCCC1
InChIKey: CBHJFCCHQLICOT-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 287.75, ALogP 3.86, HBA 4, HBD 0, PSA 53.06, QED 0.84
Compound (SMILES): C=CCn1c(=O)c2ccccc2n2c(SCc3nc4ccccc4s3)nnc12
InChIKey: ZUSYGPSTWQWGNX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 405.51, ALogP 4.13, HBA 8, HBD 0, PSA 65.08, QED 0.32
Compound (SMILES): CN(Cc1cn(C)nc1-c1ccccc1F)CC1CCCCO1
InChIKey: FBJIYAPAYNWPNN-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 317.41, ALogP 3.23, HBA 4, HBD 0, PSA 30.29, QED 0.85
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc4c(c3)NC(=O)CO4)nc3c2COc2ccc(C)cc2-3)cc1
InChIKey: JSKQROMUYZPMEE-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.5, ALogP 5.92, HBA 4, HBD 1, PSA 60.45, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c(C)c1
InChIKey: DWDDBDJWOXJEMQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.51, ALogP 3.64, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): CC1CCC(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)CC1
InChIKey: XUUACVNUAKQJBT-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 25519 nM (pChEMBL 4.590000152587891)
Descriptors: MW 421.52, ALogP 2.07, HBA 6, HBD 1, PSA 101.62, QED 0.8
Compound (SMILES): COc1ccc(CNC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1
InChIKey: LXQAROHKOWEULD-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 354.47, ALogP 1.91, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1ccccc1-n1nnnc1SCc1ncc(-c2ccccc2)o1
InChIKey: UYXWWZAGGVYOIS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.42, ALogP 3.92, HBA 7, HBD 0, PSA 69.63, QED 0.51
Compound (SMILES): CN1CCC(C2(O)c3ccccc3CCc3ccccc32)CC1
InChIKey: QDKMXGVBRPWKII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 307.44, ALogP 3.36, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1
InChIKey: ANKSYDQYGLONKM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 459.52, ALogP 1.88, HBA 6, HBD 2, PSA 114.04, QED 0.58
Compound (SMILES): CCOC(=O)COc1ccccc1C1C(C(=O)OC)=C(C)NC2=C1C(=O)c1ccccc12
InChIKey: PGIHYXXOMBJZPD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.46, ALogP 3.37, HBA 7, HBD 1, PSA 90.93, QED 0.7
Compound (SMILES): Cc1cc(C)nc(SCC(=O)NNS(=O)(=O)c2ccc(C#N)cc2)n1
InChIKey: AYQHCULPAIPNDI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.45, ALogP 1.07, HBA 7, HBD 2, PSA 124.84, QED 0.44
Compound (SMILES): O=C(OCc1ccc(Br)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: WHLAAKRZQWDBAP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.32, ALogP 3.59, HBA 4, HBD 0, PSA 63.68, QED 0.69
Compound (SMILES): O=C1c2ccccc2C(=O)N1CN(C(=O)COc1ccc(Cl)cc1Cl)c1cccc(F)c1
InChIKey: JDMACQSVRRGTGU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 473.29, ALogP 4.8, HBA 4, HBD 0, PSA 66.92, QED 0.48
Compound (SMILES): CCC(=O)c1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c(F)c1
InChIKey: FFYJZDYSOUIIGH-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 419.29, ALogP 4.14, HBA 3, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): Cc1ccc(CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1
InChIKey: IPAABTGAAYIUCE-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 336.42, ALogP 4.47, HBA 5, HBD 0, PSA 44.24, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(C)o2)NC(=O)NC1C
InChIKey: VKUPEGSRTPAUNA-BQYQJAHWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.36, ALogP 1.66, HBA 6, HBD 2, PSA 106.87, QED 0.6
Compound (SMILES): Cc1ccc2[nH]cc(CCNC(=O)Nc3ccccc3)c2c1
InChIKey: RBJFGCYDLLDAEC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.37, ALogP 3.84, HBA 1, HBD 3, PSA 56.92, QED 0.67
Compound (SMILES): CSc1nnc(C)c(=O)n1COC(=O)COc1ccc(Cl)cc1
InChIKey: ZXNNQZRONHPDKU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.8, ALogP 1.9, HBA 8, HBD 0, PSA 83.31, QED 0.58
Compound (SMILES): COC(=O)C(CCCN1C(=O)c2ccccc2C1=O)(NC(C)=O)c1nnn(C)n1
InChIKey: CLHAZQSCBMUHJZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 400.4, ALogP -0.21, HBA 9, HBD 1, PSA 136.38, QED 0.5
Compound (SMILES): Cc1nc(C(=O)NCc2ccccc2)sc1C1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIKey: RKROUCRPAWJQCZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 436.49, ALogP 4.33, HBA 7, HBD 1, PSA 106.72, QED 0.46
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)Nc1ccc2c(c1)OCCO2
InChIKey: KCCDGKPUSFAIJK-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 326.31, ALogP 2, HBA 6, HBD 1, PSA 82.7, QED 0.8