lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C)c(Cn2cnc3c(cnn3C(C)(C)C)c2=O)c1
InChIKey: SBUZRPHSJBKVMF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.4, ALogP 3.01, HBA 5, HBD 0, PSA 52.71, QED 0.73
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccccc2N2CCCCC2)c1
InChIKey: DKFDCHYVRSKAQJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 324.42, ALogP 4, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): COC(=O)C1=C(C)N(C)C(S)=NC1c1c(OC)ccc2ccccc12
InChIKey: ARVAVVGHIBBZQB-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 356.45, ALogP 3.57, HBA 5, HBD 1, PSA 51.13, QED 0.67
Compound (SMILES): O=C(Nc1c(F)cc(F)cc1Br)c1ccco1
InChIKey: YLSBBZUBTRHVSK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 302.07, ALogP 3.57, HBA 2, HBD 1, PSA 42.24, QED 0.92
Compound (SMILES): CCCSC1=N/C(=C\c2ccc([N+](=O)[O-])o2)C(=O)S1
InChIKey: BIMFVHRQXBNIQS-VURMDHGXSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.35, ALogP 3.3, HBA 7, HBD 0, PSA 85.71, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)c2sc(Cl)nc2C)c1C
InChIKey: XEUIWBSESACMMV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 280.78, ALogP 3.97, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): C#CC1(O)C=CC2C3CCC4=CC(=O)CCC4C3CCC21CC
InChIKey: SIGSPDASOTUPFS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 310.44, ALogP 3.66, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): Br.c1ccc(-c2ccc(-c3cn4c(n3)CCC4)cc2)cc1
InChIKey: MUAXFPRZSGVOEH-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 260.34, ALogP 4.16, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CCCSc1nnc2nc3c(nn12)c1ccccc1n3C
InChIKey: VGUXISDNHWIMSC-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 298.38, ALogP 2.67, HBA 7, HBD 0, PSA 60.9, QED 0.54
Compound (SMILES): CCCC(C(=O)NCc1ccc(OC)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N
InChIKey: BEBXDEUGDCSONT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 485.57, ALogP 2.55, HBA 8, HBD 3, PSA 153.78, QED 0.38
Compound (SMILES): Br.c1ccc2c(CCNCc3ccc4c(c3)OCO4)c[nH]c2c1
InChIKey: VQAQCBVUQYIIBN-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 294.35, ALogP 3.23, HBA 3, HBD 2, PSA 46.28, QED 0.71
Compound (SMILES): COc1ccc(C2=NOC(C(=O)N3CCN(c4ccccc4OC)CC3)C2)cc1
InChIKey: JYDGFASODPDZDY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.46, ALogP 2.55, HBA 6, HBD 0, PSA 63.6, QED 0.78
Compound (SMILES): CCCCNC(=O)c1sc(=S)n(-c2ccccc2OC)c1N
InChIKey: MJFHXHLEEUQPNU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.47, ALogP 3.39, HBA 6, HBD 2, PSA 69.28, QED 0.63
Compound (SMILES): CCc1ccc(OCC(=O)NNC(=O)Cc2cccs2)cc1
InChIKey: CGQDVBFFIYWATD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.4, ALogP 2.08, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): CCOc1ccc(C(=O)N2CCc3ccccc32)cc1
InChIKey: UVQVUDAOGXPIHC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 267.33, ALogP 3.29, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): CCN1C(=O)C(=C2C=C(C)N(Cc3ccco3)C(C)=C2)C(=O)N(CC)C1=S
InChIKey: FWTYGPIDUFTJMW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.49, ALogP 3.19, HBA 5, HBD 0, PSA 57, QED 0.45
Compound (SMILES): CCOC(=O)C1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIKey: NBWKMXREYMZDEI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.34, ALogP 3.48, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cn1cnnc1Sc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-]
InChIKey: KOWOSJMALIRPQV-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 460.54, ALogP 2.39, HBA 9, HBD 0, PSA 114.47, QED 0.41
Compound (SMILES): COc1ccc(C(=O)NNC(=O)CSc2nnc(-c3cccnc3)o2)cc1
InChIKey: MLPPHQIFLIWFNF-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 385.41, ALogP 1.69, HBA 8, HBD 2, PSA 119.24, QED 0.49
Compound (SMILES): O=C(c1ccccc1)c1ccc(OCC(O)CNC2CCCc3ccccc32)cc1
InChIKey: LVUSIYDZJCXTSI-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 401.51, ALogP 4.32, HBA 4, HBD 2, PSA 58.56, QED 0.55
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccc2c(c1)OCO2
InChIKey: QGYZAWCNJCDUSE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 408.87, ALogP 5.6, HBA 5, HBD 1, PSA 60.45, QED 0.48
Compound (SMILES): COC(=O)c1ccc(-n2nnnc2SCC(=O)NCc2cccc(C(=O)O)c2)cc1
InChIKey: XEMKMVJECJZREN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.44, ALogP 1.56, HBA 9, HBD 2, PSA 136.3, QED 0.41
Compound (SMILES): CCOc1ccc(NC2=NC(=O)S/C2=C\c2ccc(OC)cc2)cc1
InChIKey: BGJHEGUAQJXQPJ-ATVHPVEESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 99882.43 nM (pChEMBL 4)
Descriptors: MW 354.43, ALogP 4.81, HBA 5, HBD 1, PSA 59.92, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NC(=S)NC1CCCCC1
InChIKey: GVZWNKPLPJTMCX-DHZHZOJOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.41, ALogP 3.16, HBA 2, HBD 2, PSA 41.13, QED 0.67
Compound (SMILES): COC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1ccc(OC)c(OC)c1
InChIKey: OFXAFACDMSDAKU-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 341.32, ALogP 1.03, HBA 8, HBD 0, PSA 114.2, QED 0.3
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=C1\N=C(c2ccccc2)OC1=O
InChIKey: ADNXWGHOWGVAHC-PGMHBOJBSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 398.47, ALogP 4.13, HBA 6, HBD 0, PSA 59.72, QED 0.49
Compound (SMILES): COc1cccc(NC=C2C(=O)CC(C)(C)CC2=O)c1
InChIKey: JQXRKWGJHWGHCF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.33, ALogP 2.95, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CN1CCC(=NNC(=O)C(=O)Nc2ccccc2)CC1
InChIKey: VEOISBCEMHDUKW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 274.32, ALogP 0.82, HBA 4, HBD 2, PSA 73.8, QED 0.62
Compound (SMILES): CCCN=C(S)N1CCC(C(=O)c2ccc(OC)cc2)CC1
InChIKey: XIJNGZLROJPROD-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 320.46, ALogP 3.29, HBA 3, HBD 1, PSA 41.9, QED 0.39
Compound (SMILES): Cc1cccc(OCCCC(=O)Nc2ccc(N3CCCCC3)cc2)c1
InChIKey: ICNBSKULACQSFZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.48, ALogP 4.78, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): O=c1[nH]c(CN2CCN(c3ccccc3O)CC2)nc2ccccc12
InChIKey: HLOBFUNMHYGREG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 336.4, ALogP 1.95, HBA 5, HBD 2, PSA 72.46, QED 0.76
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1NCc1ccc(F)cc1
InChIKey: BINUMOPTLUZTGS-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 283.26, ALogP 3.56, HBA 5, HBD 1, PSA 74.99, QED 0.79
Compound (SMILES): O=C(Nc1nc2ccc3ccccc3c2s1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: PIYVUURYALRYKC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.51, ALogP 5.6, HBA 6, HBD 1, PSA 88.37, QED 0.33
Compound (SMILES): Cc1ccc(CCNC(=O)c2nnn(-c3cc(C)cc(C)c3)c2N)cc1
InChIKey: WAYGHHBCCOXYCJ-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. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.44, ALogP 2.75, HBA 5, HBD 2, PSA 85.83, QED 0.74
Compound (SMILES): CC(C)Nc1nc(Cl)nc(Nc2ccccc2)n1
InChIKey: GLIWCUXRQXXJHM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 263.73, ALogP 3.09, HBA 5, HBD 2, PSA 62.73, QED 0.89
Compound (SMILES): CC(C)[C@H](NC(=O)NCc1ccco1)C(=O)O
InChIKey: UVBFLUDAJROYHV-VIFPVBQESA-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 240.26, ALogP 1.19, HBA 3, HBD 3, PSA 91.57, QED 0.72
Compound (SMILES): CC(=O)Nc1cccc(C(=O)/C=C/c2cccs2)c1
InChIKey: VSKICAQVTKOVTO-BQYQJAHWSA-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 271.34, ALogP 3.6, HBA 3, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(c2nc(C)cc(C)n2)CC1
InChIKey: WUMILCRHTHJSOM-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 324.43, ALogP 2.73, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): COc1cccc(-c2nc(NCCN3CCOCC3)c3ccccc3n2)c1O
InChIKey: XCGXKGFYNQCIBP-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 380.45, ALogP 2.76, HBA 7, HBD 2, PSA 79.74, QED 0.68
Compound (SMILES): COc1ccc(C(=O)C(CCCCC(CN(C)C)C(=O)c2ccc(OC)cc2)CN(C)C)cc1.Cl
InChIKey: SEDVECFTICDFDN-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 468.64, ALogP 4.69, HBA 6, HBD 0, PSA 59.08, QED 0.28
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(/CC)NCc2ccco2)C1=O
InChIKey: DRDIPGRDASYCTA-OUKQBFOZSA-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 319.36, ALogP 1.91, HBA 5, HBD 2, PSA 91.65, QED 0.59
Compound (SMILES): Cc1ccc2cc(C3C(C#N)=C(N)Oc4c3ccc3cccnc43)c(O)nc2c1
InChIKey: KZLQPKLIQJAUOZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  14259 nM (pChEMBL 4.8460001945495605)
Descriptors: MW 380.41, ALogP 4.02, HBA 6, HBD 2, PSA 105.05, QED 0.52
Compound (SMILES): COc1cccc(OCC(=O)Nc2ccccc2C(N)=O)c1
InChIKey: AGCXEVKTJDFEIW-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.31, ALogP 1.81, HBA 4, HBD 2, PSA 90.65, QED 0.85
Compound (SMILES): O=C(O)/C(=C\c1cccc([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCCC2)s1
InChIKey: KMFDXZIDYUEZPT-QINSGFPZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.48, ALogP 3.46, HBA 6, HBD 1, PSA 117.82, QED 0.43
Compound (SMILES): Nc1nc(N)c(N=Nc2ccc(S(N)(=O)=O)cc2)c(O)n1
InChIKey: VGUWZPDGJHXELG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.31, ALogP 0.41, HBA 9, HBD 4, PSA 182.93, QED 0.59
Compound (SMILES): Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cccn3-c3ccccc3)C2=O)c1
InChIKey: WYMGWKSXJRAELN-XSFVSMFZSA-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 385.42, ALogP 3.76, HBA 4, HBD 1, PSA 71.41, QED 0.55
Compound (SMILES): CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)N(C)c2ccccc2)cc1
InChIKey: REHIRLWIZZMGLP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 416.48, ALogP 4.99, HBA 6, HBD 0, PSA 74.57, QED 0.4
Compound (SMILES): CCN(CC)CCn1c(=N)n(CC(O)c2ccco2)c2ccccc21.Cl
InChIKey: ZBSIXWAQQTZYMY-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 342.44, ALogP 2.59, HBA 6, HBD 2, PSA 70.32, QED 0.66
Compound (SMILES): CCC(C)NCCCOc1cc(Cl)ccc1Cl.O=C(O)C(=O)O
InChIKey: YPAZHWONPJWLGE-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 276.21, ALogP 4.15, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): O=S(=O)(Cc1cc(Cl)nc(-c2ccccc2)n1)c1ccccc1
InChIKey: MKBPIXLWYBWKRN-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 344.82, ALogP 3.77, HBA 4, HBD 0, PSA 59.92, QED 0.68
Compound (SMILES): CCCCC(=O)NCCc1cc2c(C)ccc(C)c2nc1O
InChIKey: ASZBWFVCRDIHJZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.4, ALogP 3.41, HBA 3, HBD 2, PSA 62.22, QED 0.86
Compound (SMILES): N#Cc1cnn2c3c(cnc12)C(=O)N1CCc2ccccc2C1C3
InChIKey: AZAPTLTZCLSCIW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.34, ALogP 1.9, HBA 5, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): COc1cc(C(F)(F)F)nc2ccc(C#CCOC(=O)Nc3ccccc3)cc12
InChIKey: VJGXUBWYGMFVNF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.36, ALogP 4.86, HBA 4, HBD 1, PSA 60.45, QED 0.64
Compound (SMILES): O=C(CSc1nncs1)Nc1nnc(-c2ccccc2)o1
InChIKey: BRSGLVQDKJXSSY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 319.37, ALogP 2.32, HBA 8, HBD 1, PSA 93.8, QED 0.72
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1
InChIKey: DVQCKUSWEHWORO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.42, ALogP 1.89, HBA 5, HBD 1, PSA 67.23, QED 0.76
Compound (SMILES): CCNC(=O)c1c(C)[nH]c(C(=O)OCC)c1C
InChIKey: QXVAERCVSGEABV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 238.29, ALogP 1.56, HBA 3, HBD 2, PSA 71.19, QED 0.78
Compound (SMILES): Cc1ccc(Cl)cc1-n1c(=O)cc(N2CCN(C(=O)c3ccco3)CC2)[nH]c1=O
InChIKey: FAHOBNITPWZGEH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 414.85, ALogP 2.04, HBA 6, HBD 1, PSA 91.55, QED 0.71
Compound (SMILES): Cc1ccc(C)c(-n2c(S)nnc2-c2csc(C)c2)c1
InChIKey: NMGABPFUTHIZLC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.44, ALogP 4.21, HBA 5, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1cccnc1
InChIKey: GAZDUHODCCKHBY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.4, ALogP 2.53, HBA 8, HBD 1, PSA 132.16, QED 0.52
Compound (SMILES): Fc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIKey: GBQCHUUUTXAHAS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.39, ALogP 4.28, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): COCCCNC(=O)c1cn(Cc2c(F)cccc2Cl)nn1
InChIKey: SLPQUKLHWPACJB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.76, ALogP 1.89, HBA 5, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc(O)c2c(C)cc(C)nc2n1
InChIKey: NRXSOJCEFCETIF-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 370.43, ALogP 3.09, HBA 7, HBD 2, PSA 97.23, QED 0.53
Compound (SMILES): O=C(CSc1nc(O)cc(=O)n1C1CCCC1)Nc1cccc(Cl)c1Cl
InChIKey: OXOZIUUKPYUENW-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 414.31, ALogP 4.1, HBA 6, HBD 2, PSA 84.22, QED 0.57
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2o1)NCCc1ccccc1
InChIKey: YFNNNGYAMXXAPS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 346.84, ALogP 3.93, HBA 4, HBD 1, PSA 55.13, QED 0.69
Compound (SMILES): CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccc2c(c1)OCO2
InChIKey: LUVRBAJCKPPRHE-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 390.46, ALogP 1.54, HBA 5, HBD 1, PSA 84.94, QED 0.74
Compound (SMILES): CCCCCCSc1nsc(N)n1
InChIKey: QPERFCPLKDAZNW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 217.36, ALogP 2.79, HBA 5, HBD 1, PSA 51.8, QED 0.59
Compound (SMILES): CCOc1ccccc1CN1CCN(Cc2ccc3cc(F)ccc3n2)CC1CCO
InChIKey: MDIKGYXQBWMGSZ-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 423.53, ALogP 3.84, HBA 5, HBD 1, PSA 48.83, QED 0.6
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)n(CC(=O)NCc4ccco4)cnc32)cc1C
InChIKey: MHDDMJBRJRIJFG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.4, ALogP 2.11, HBA 7, HBD 1, PSA 94.95, QED 0.57
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(\C)NC(Cc2c[nH]c3ccccc23)C(=O)OC)C1=O
InChIKey: QTRDZROVMFGFMI-AQTBWJFISA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.47, ALogP 1.99, HBA 6, HBD 3, PSA 120.6, QED 0.34
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIKey: OVPUXIKEGQVZDD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 498.96, ALogP 3.41, HBA 7, HBD 1, PSA 88.54, QED 0.59
Compound (SMILES): CC(C)Oc1ccc(C(CC(=O)N(C)CCC#N)c2ccc(F)cc2)cc1
InChIKey: ZAUYSAKTEDUQFE-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 368.45, ALogP 4.51, HBA 3, HBD 0, PSA 53.33, QED 0.69
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(C)[n+]1C.[I-]
InChIKey: QWDKLEHPVZZEOV-UHFFFAOYSA-M
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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 167.19, ALogP 1.04, HBA 2, HBD 0, PSA 47.02, QED 0.36
Compound (SMILES): COCc1ccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)o1
InChIKey: RHXHADRJPOFXHG-BPXKWBHBSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.91, ALogP 4.02, HBA 4, HBD 0, PSA 45.92, QED 0.76
Compound (SMILES): COCCCNC(=O)/C(C#N)=C/c1ccc(OCC(=O)O)c(OC)c1
InChIKey: UQSBRAGKGUPTES-MDWZMJQESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 348.36, ALogP 1.22, HBA 6, HBD 2, PSA 117.88, QED 0.37
Compound (SMILES): CC(C)c1ccc2oc(=O)cc(CN3CCN(c4ccccc4)CC3)c2c1
InChIKey: CBMDWIKSBFCTOG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 362.47, ALogP 4.24, HBA 4, HBD 0, PSA 36.69, QED 0.65
Compound (SMILES): C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCC
InChIKey: QUIRACCDAZCGGN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.36, ALogP 1.21, HBA 6, HBD 2, PSA 84.71, QED 0.59
Compound (SMILES): CC(C)(C)c1cc(NCc2ccccn2)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: SWXVTPFMCSJUME-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.91, ALogP 5.35, HBA 5, HBD 1, PSA 55.11, QED 0.51
Compound (SMILES): O=C(Oc1cccnc1)c1ccc([N+](=O)[O-])cc1
InChIKey: AMCMUNXZTQTJAJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 244.21, ALogP 2.21, HBA 5, HBD 0, PSA 82.33, QED 0.47
Compound (SMILES): COc1ccc(NC(=S)c2ccc(N(C)C)cc2)cc1
InChIKey: WGENABLHZGLBAA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.4, ALogP 3.55, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2C(C=N)=C1O
InChIKey: SINRKEHFCUPFQB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.27, ALogP 2.88, HBA 5, HBD 2, PSA 83.52, QED 0.62
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(OCCN2CCOCC2)cc1.Cl
InChIKey: YNPUTIGQEVFCCN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.45, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): CCc1ccc2c(c1)cc(CN(C(S)=Nc1ccccc1C)C1CC1)c1nnnn12
InChIKey: QDHMWJLFZJRXKA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.55, ALogP 4.73, HBA 5, HBD 1, PSA 58.68, QED 0.29
Compound (SMILES): CC(C)C(c1nnnn1Cc1ccco1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: DUPRNXBIFIDXQG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.91, ALogP 3.49, HBA 7, HBD 0, PSA 63.22, QED 0.63
Compound (SMILES): Nc1ccc(C(=O)c2cccs2)cc1[N+](=O)[O-]
InChIKey: JYEFXNUTHWKKGY-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 248.26, ALogP 2.47, HBA 5, HBD 1, PSA 86.23, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)CCCSc2ccccc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: YHAAWCNWMHMMBD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 434.58, ALogP 3.53, HBA 5, HBD 1, PSA 75.71, QED 0.51
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2F)CC1)C1CCC(=O)N1C1CCCCC1
InChIKey: QISVYEFPPSJAGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  76114 nM (pChEMBL 4.11899995803833)
Descriptors: MW 430.57, ALogP 2.78, HBA 4, HBD 1, PSA 55.89, QED 0.68
Compound (SMILES): CCOc1ccc(N(CC(=O)NCc2ccc(OC)cc2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: MEBJHGFOZCTBAM-UHFFFAOYSA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 473.55, ALogP 3.21, HBA 7, HBD 1, PSA 110.97, QED 0.48
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2CCc1ccccc1
InChIKey: DEWWZDHBLPFWGY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 478.98, ALogP 2.64, HBA 7, HBD 1, PSA 79.16, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)NC(NC(=O)c2ccc(C)cc2)C(Cl)Cl)cc1
InChIKey: FJAQTJIVEOPMKJ-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 365.26, ALogP 3.59, HBA 2, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): O=C(Nc1cc(Sc2ccccn2)cc([N+](=O)[O-])c1)c1cccc(F)c1
InChIKey: YUABJWJOGRBOLS-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 5857.11 nM (pChEMBL 5.230000019073486)
Descriptors: MW 369.38, ALogP 4.53, HBA 5, HBD 1, PSA 85.13, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)nc2ccccc2c1-c1ccccc1.Cl
InChIKey: UFKAZZDNVNYYJH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 4.39, HBA 3, HBD 0, PSA 39.19, QED 0.67
Compound (SMILES): Cc1cc(NC(=O)CSC2=Nc3ccccc3C3=NC(Cc4ccccc4)C(=O)N23)[nH]n1
InChIKey: CEDSXKNLVNWYSN-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 444.52, ALogP 3.29, HBA 6, HBD 2, PSA 102.81, QED 0.63