lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: SKQKDUSVLFLLOB-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 469.97, ALogP 5.8, HBA 6, HBD 0, PSA 77.24, QED 0.25
Compound (SMILES): CCCCN1C(=O)CN(C2CCCCCC2)C(=O)C1c1ccc(OC(C)C)c(OC)c1
InChIKey: WTYNHICPDAXYRX-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 430.59, ALogP 4.72, HBA 4, HBD 0, PSA 59.08, QED 0.56
Compound (SMILES): O=C(c1ccco1)N1CCN(Cc2cc(=O)c(OCc3c(F)cccc3Cl)co2)CC1
InChIKey: XZORHPBQURSVHI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 446.86, ALogP 3.56, HBA 6, HBD 0, PSA 76.13, QED 0.58
Compound (SMILES): OCc1ccc(-c2ccc(-c3ccc(CO)s3)o2)s1
InChIKey: KZENBFUSKMWCJF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 292.38, ALogP 3.72, HBA 5, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): O=C(Nc1ccc2c(c1)N(C1CCCC1)C(=O)c1ccccc1S2)c1ccccc1F
InChIKey: HQMBBUQVCZVDCZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.52, ALogP 6.13, HBA 3, HBD 1, PSA 49.41, QED 0.54
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1)c1ccccc1Cl
InChIKey: JTCFDRLVKSSTTM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.9, ALogP 3.2, HBA 6, HBD 1, PSA 92.26, QED 0.65
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)C1CC(c2ccccc2Cl)=NO1
InChIKey: KTCIJSDLGHBHAZ-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 358.78, ALogP 3.24, HBA 5, HBD 1, PSA 69.15, QED 0.91
Compound (SMILES): O=C(NCc1c(-n2cccc2)sc2c1CCCC2)Nc1cccc(C(F)(F)F)c1
InChIKey: LOFDEUFWCGFDOR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.47, ALogP 5.76, HBA 3, HBD 2, PSA 46.06, QED 0.56
Compound (SMILES): FC(F)(F)c1cc(-c2ccco2)nc(NCc2ccc(Cl)cc2)n1
InChIKey: OIEOWSSHDYBEKX-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 353.73, ALogP 5.02, HBA 4, HBD 1, PSA 50.95, QED 0.72
Compound (SMILES): O=C(CNC(=O)c1nc[nH]c1C(=O)NCC(=O)OCc1ccccc1)OCc1ccccc1
InChIKey: OKABVISBEFELJY-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 450.45, ALogP 1.36, HBA 7, HBD 3, PSA 139.48, QED 0.4
Compound (SMILES): CC(=O)Nc1ccc(CNc2ncnc3ccc(-c4c(C)noc4C)cc23)cc1
InChIKey: QOYPYUGVGNSKAK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.44, ALogP 4.47, HBA 6, HBD 2, PSA 92.94, QED 0.52
Compound (SMILES): C[C@@]12CCC3c4ccc(O)cc4CCC3C1CCC2O
InChIKey: VOXZDWNPVJITMN-ARUCBAPRSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCc4ccccc4Cl)CC3)s2)cc1
InChIKey: ZAVYSHGKUDKEGS-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 551.12, ALogP 5.53, HBA 8, HBD 2, PSA 84.31, QED 0.27
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(S(C)(=O)=O)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: KIBNLLBINMVODV-DCYDCGNJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 665.81, ALogP 4.74, HBA 7, HBD 0, PSA 105.99, QED 0.25
Compound (SMILES): CCC/C=C(\CCC)C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(C(=O)OC)cc1
InChIKey: YVPSTKIPTCVPFJ-CAOOACKPSA-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 450, ALogP 5.67, HBA 4, HBD 1, PSA 72.47, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(-c3ccc4c(c3)OCO4)cn(-c3ccccc3)c2=O)cc1C
InChIKey: HSMRFZSXXIRNHY-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 441.49, ALogP 4.29, HBA 6, HBD 1, PSA 74.49, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N([C@H](COCc3cccc(C)c3)Cc3ccccc3)CC2)cc1
InChIKey: UTPMQTWTCKLUEP-MHZLTWQESA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 506.67, ALogP 4.35, HBA 4, HBD 0, PSA 66.92, QED 0.43
Compound (SMILES): O=C(NCc1cccs1)c1nn(-c2ccccc2Cl)nc1CO
InChIKey: GVLTWVJOUBQHBU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.82, ALogP 2.4, HBA 6, HBD 2, PSA 80.04, QED 0.74
Compound (SMILES): COC(=O)C1=C(C)N(CC2CC2)C(NCc2cccc(Cl)c2)=N[C@H]1c1ccccc1
InChIKey: AIJHIWRPSDKAPS-QFIPXVFZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.94, ALogP 4.7, HBA 5, HBD 1, PSA 53.93, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H](CC(=O)O)[C@@H]([C@H]1N2)[C@H]5C[C@H]43
InChIKey: RJTMEFDVTNQHTN-CPHLOYQUSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 412.49, ALogP 2.26, HBA 6, HBD 2, PSA 80.26, QED 0.73
Compound (SMILES): COc1ccc(N2Cc3cccc(C(=O)Nc4ccc(C)c(C)c4)c3C2=O)cc1
InChIKey: HGINTTIIXAGZBB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.45, ALogP 4.72, HBA 3, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2ccc(C)cc2C)cc1
InChIKey: XAMBCEGAKIMTFV-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 345.41, ALogP 4.18, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): COc1cc(NC(=O)c2ccc(C)cc2)ccc1NC(=O)c1cc2ccccc2o1
InChIKey: YYYWAUPKORRONK-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 400.43, ALogP 5.25, HBA 4, HBD 2, PSA 80.57, QED 0.48
Compound (SMILES): Cc1c(-c2ccccc2)oc2cc(O)ccc2c1=O
InChIKey: SUNCCQBNDWHMPR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)N1CC[C@@]2(CCCN(C(=O)c3cccc(F)c3)C2)C1
InChIKey: TXOMYECBQIHRPJ-JOCHJYFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.45, ALogP 3.99, HBA 2, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): N#Cc1cccc(-c2cc(NCc3cccs3)ncn2)c1
InChIKey: FUTVXLVRHFUBJI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 292.37, ALogP 3.69, HBA 5, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2nc3ccccc3nc2N2CCCCC2)c1
InChIKey: XKGYWYCYFKLPGG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 406.56, ALogP 4.97, HBA 5, HBD 1, PSA 58.12, QED 0.61
Compound (SMILES): CCc1ccc(CNC(=O)c2sc3ncnc(N(C)C4CCCCC4)c3c2C)cc1
InChIKey: ZRHQKVAZPDVVHX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.6, ALogP 5.26, HBA 5, HBD 1, PSA 58.12, QED 0.59
Compound (SMILES): Cc1ccc(O)c(CNc2nc3ccccc3[nH]2)c1
InChIKey: RRJPGPRPHYFFOV-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 253.31, ALogP 3.19, HBA 3, HBD 3, PSA 60.94, QED 0.67
Compound (SMILES): COC1CC(OC2CC[C@@]3(C=O)C4CC[C@]5(C)C(C6=CC(=O)OC6)CC[C@@]5(O)C4CC[C@]3(O)C2)OC(C)C1O
InChIKey: XQCGNURMLWFQJR-DUCAXLMUSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 548.67, ALogP 2.43, HBA 9, HBD 3, PSA 131.75, QED 0.27
Compound (SMILES): CCCN(CC(=O)Nc1ccccc1OC)C(=O)CSc1ccc(Br)cc1C
InChIKey: JORMMXMVZGOMCU-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.41, ALogP 4.74, HBA 4, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): CCc1ccccc1NC(=O)N1CC(CC)Oc2ccc(Cl)cc21
InChIKey: SQZDWWCHUMSWBA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.84, ALogP 5.11, HBA 2, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CC(NC(=O)C1CCN(C(=O)N2CCOc3ccccc32)CC1)c1ccccc1
InChIKey: JBCZURODTYNANT-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 393.49, ALogP 3.59, HBA 3, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): COc1ccc(Cl)cc1Nc1ccc2cc(S(=O)(=O)N3CCCCC3)ccc2n1
InChIKey: PTEHSVQGRNRJPF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.95, ALogP 4.82, HBA 5, HBD 1, PSA 71.53, QED 0.63
Compound (SMILES): COc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1
InChIKey: RKMQKBKWQXBPQO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 259.26, ALogP 2.06, HBA 4, HBD 1, PSA 68.39, QED 0.66
Compound (SMILES): Cc1ccc(N(Cc2cccs2)C(=O)c2ccc(Br)o2)cc1
InChIKey: OMWXFMKJCYHLEH-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 376.27, ALogP 5.26, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(SCC(=O)N3c4ccccc4CC3C)nn2)cc1OC
InChIKey: MHLKGRVJQREWMI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.52, ALogP 4.23, HBA 6, HBD 0, PSA 64.55, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCC(=O)NC2CCCC(C)C2C)s1
InChIKey: WAPZZFBFZCRDAB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.48, ALogP 2.27, HBA 5, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): CC(C(=O)Nc1ccc(F)c(F)c1F)N1CCCCCC1
InChIKey: SDLFIXBMUHLBDY-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. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.32, ALogP 3.31, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): C=CCNc1nc(N)c(C(=C(C#N)C#N)c2ccccc2)s1
InChIKey: ILXFKXXSOOZDBU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.38, ALogP 3.17, HBA 6, HBD 2, PSA 98.52, QED 0.65
Compound (SMILES): CCC(C(=O)Nc1ccc(C(C)C)cc1)n1nc(C)n2c(cc3cc(C)ccc32)c1=O
InChIKey: NDSJGLGWQOIQDA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 416.53, ALogP 4.98, HBA 5, HBD 1, PSA 68.4, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(=O)c2ccco2)cc1
InChIKey: PDUROYVXPFPVNV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.36, ALogP 2.69, HBA 6, HBD 2, PSA 106.87, QED 0.62
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: WLUMOMGZPNOSOG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 242.23, ALogP 2.85, HBA 3, HBD 1, PSA 72.24, QED 0.66
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: XKYGFDFNVVNKFT-NDEPHWFRSA-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 558.64, ALogP 5.01, HBA 5, HBD 3, PSA 113.18, QED 0.2
Compound (SMILES): Cc1cccc(C)c1Oc1nc(-c2ccccc2)ncc1S(=O)(=O)c1ccccc1
InChIKey: RHIMXBAPHQHSSP-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 416.5, ALogP 5.39, HBA 5, HBD 0, PSA 69.15, QED 0.44
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccccc1OC)C(=O)C2(C)C
InChIKey: NRDJLWFCYPFRDT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.36, ALogP 3.17, HBA 4, HBD 0, PSA 55.84, QED 0.81
Compound (SMILES): CC(C)NC(=O)C1CCN(C(=O)C(C(=O)c2ccccc2)n2cc(Cl)ccc2=O)CC1
InChIKey: UYGDHPWLMAPBIR-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 443.93, ALogP 2.69, HBA 5, HBD 1, PSA 88.48, QED 0.55
Compound (SMILES): O=C(NC(Cc1ccc2c(c1)OCO2)C(=O)NC(Cc1ccccc1)C(=O)O)c1ccccc1
InChIKey: ZTRSROBDSFTNKU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 460.49, ALogP 2.57, HBA 5, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): COc1ccc(C2SCCN2C(S)=Nc2ccc(F)cc2)cc1
InChIKey: UFIPVOLNUYINIV-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 348.47, ALogP 4.5, HBA 3, HBD 1, PSA 24.83, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1NCC1CCCO1
InChIKey: UIMNTCVSPCBWKJ-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 354.31, ALogP 2.48, HBA 6, HBD 1, PSA 98.54, QED 0.64
Compound (SMILES): CN(C)CCN(Cc1ccco1)C(=O)c1oc2ccccc2c1NC(=O)c1ccccc1
InChIKey: OXPYDXMHWHPGNV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.49, ALogP 4.48, HBA 5, HBD 1, PSA 78.93, QED 0.44
Compound (SMILES): Cc1cccc(-c2noc(CN(C(=O)C(c3ccccc3)c3ccccc3)C(C)C)n2)c1
InChIKey: OIXOENBDEIHLDZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.53, ALogP 5.61, HBA 4, HBD 0, PSA 59.23, QED 0.39
Compound (SMILES): Cc1ccc(-c2noc(CNC(=O)c3ccc(C(C)(C)C)cc3)n2)cc1
InChIKey: ZPIWNFBPLVUNJK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.43, ALogP 4.27, HBA 4, HBD 1, PSA 68.02, QED 0.76
Compound (SMILES): CC(=O)c1cccc(NC(=O)C2C3C=CC(C4CC34)C2C(=O)O)c1
InChIKey: BTEWSGMMIUOGIN-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 325.36, ALogP 2.6, HBA 3, HBD 2, PSA 83.47, QED 0.66
Compound (SMILES): COc1ccccc1-n1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1nccs1
InChIKey: UKPISHGIOFHYAZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 470.54, ALogP 2.99, HBA 10, HBD 2, PSA 124.17, QED 0.36
Compound (SMILES): C=CCn1c(SCc2cc(=O)n3ccsc3n2)nc2scc(C3CC3)c2c1=O
InChIKey: XUHLWIJSEKWVPN-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 428.56, ALogP 3.88, HBA 9, HBD 0, PSA 69.26, QED 0.26
Compound (SMILES): Cc1cccc(-n2nnnc2SCC(=O)c2cc(C)n(CC3CCCO3)c2C)c1
InChIKey: DSCBSNPNSJHIME-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.53, ALogP 3.54, HBA 8, HBD 0, PSA 74.83, QED 0.44
Compound (SMILES): CCOC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3Cc2ccc(C)cc2)C1
InChIKey: BQLPIYKENSLJBM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.6, ALogP 4.14, HBA 7, HBD 0, PSA 73.54, QED 0.42
Compound (SMILES): O=S(=O)(O)c1cc(O)c2c(/N=N/c3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)cc(S(=O)(=O)O)cc2c1
InChIKey: QFVHZQCOUORWEI-ZQHSETAFSA-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 629.65, ALogP 5.6, HBA 10, HBD 5, PSA 220.09, QED 0.11
Compound (SMILES): Cc1c(C(=O)N2CCCc3ccccc32)sc2nc(-c3ccccc3)cn12
InChIKey: HLYVMVMIKOTQTK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.48, ALogP 4.96, HBA 4, HBD 0, PSA 37.61, QED 0.5
Compound (SMILES): Cc1ccccc1NC(=O)Cn1cnc2c(oc3ccccc32)c1=O
InChIKey: DDNNPQQJSYPGIT-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 333.35, ALogP 3.09, HBA 5, HBD 1, PSA 77.13, QED 0.62
Compound (SMILES): CN(C)CCCNC1CS(=O)(=O)CC1O.Cl
InChIKey: ZCWNJPKILUGSOR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 236.34, ALogP -1.31, HBA 5, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): Cc1cc(OCCn2cc(C(=O)c3ccco3)c3ccccc32)ccc1Cl
InChIKey: OFIVPWHMLCUYNB-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 379.84, ALogP 5.51, HBA 4, HBD 0, PSA 44.37, QED 0.41
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCC(=O)NNc3nc4ccccc4c4nc(C)nn34)CC2)cc1
InChIKey: YTOBAZVXBJLYEB-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 488.55, ALogP 2.17, HBA 9, HBD 2, PSA 116.99, QED 0.38
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCCN=C(N)N)nn3)CC2)n1.Cl
InChIKey: JVUYYJVFWCIIGS-KKWSDGKTSA-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 921.13, ALogP -1.59, HBA 19, HBD 5, PSA 315.71, QED 0.02
Compound (SMILES): Cl.N=C(N)SCc1ncccc1O
InChIKey: ZMIOGVPMBMRZJB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 183.24, ALogP 0.91, HBA 4, HBD 3, PSA 82.99, QED 0.47
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCCC2(CCN(C(=O)Oc3ccccc3)CC2)C1
InChIKey: HQRQQZHOWZGRCD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.48, ALogP 4.73, HBA 3, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)/C(=C/Cl)NC(=O)c2ccccc2)cc1
InChIKey: HEHYAHMUZJUXCA-RVDMUPIBSA-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 335.81, ALogP 3.24, HBA 3, HBD 1, PSA 63.24, QED 0.93
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: FSHPTHOEKRNLKQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 444.45, ALogP 4.49, HBA 7, HBD 1, PSA 110.74, QED 0.36
Compound (SMILES): COc1ccc(CCn2c(=S)[nH]c3cc(C(=O)N4CCOCC4)ccc3c2=O)cc1OC
InChIKey: IGYSMWKLGOTDAG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 455.54, ALogP 2.79, HBA 7, HBD 1, PSA 85.79, QED 0.58
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1
InChIKey: TTZHJRQFLDAYDP-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 277.75, ALogP 3.52, HBA 3, HBD 0, PSA 31.23, QED 0.63
Compound (SMILES): Cc1ccc(Nc2nnc(SCC(=O)c3ccc(Br)s3)s2)c(C)c1
InChIKey: VEWZQRKCGGRWIU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.41, ALogP 5.7, HBA 7, HBD 1, PSA 54.88, QED 0.39
Compound (SMILES): CCc1ccccc1Nc1nc(N)nc(COC(=O)c2cccn2C)n1
InChIKey: KPZKKCFIRJRWAW-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.4, ALogP 2.46, HBA 8, HBD 2, PSA 107.95, QED 0.66
Compound (SMILES): CC(C)OP(=O)(c1ccccc1)c1ccccc1
InChIKey: WCWHAQFFQWMHFP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 260.27, ALogP 3.34, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): CCCn1c(CNc2ccccc2O)nc2ccccc21
InChIKey: ORCLWERNIDQHJQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 281.36, ALogP 3.76, HBA 4, HBD 2, PSA 50.08, QED 0.7
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc(F)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1
InChIKey: XBYFVVDUKYUZCK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.89, ALogP 3.94, HBA 5, HBD 2, PSA 93.73, QED 0.58
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: USDDFAHGIKZODN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.72, ALogP 3.27, HBA 5, HBD 1, PSA 90.7, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)c2cncn2-c2ccccc2)cc1
InChIKey: ORIQDBUQNKTRLE-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 293.33, ALogP 3.13, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): O=c1ccc2ccc(OS(=O)(=O)O)cc2o1
InChIKey: LJOOSFYJELZGMR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.21, ALogP 0.97, HBA 5, HBD 1, PSA 93.81, QED 0.62
Compound (SMILES): CCSC1=N/C(=C/c2ccsc2)C(=O)N1c1ccccc1
InChIKey: HRCAXSXXTRSEEO-GXDHUFHOSA-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 314.44, ALogP 4.24, HBA 4, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): O=C(CCN1CCCC1)Nc1cccc(Br)c1
InChIKey: WCPHOHCVISFQHF-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 297.2, ALogP 2.87, HBA 2, HBD 1, PSA 32.34, QED 0.93