lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2CCCc1ccccc1
InChIKey: KNQLHOYIHDNZEX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.01, ALogP 3.03, HBA 7, HBD 1, PSA 79.16, QED 0.43
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@]1(Br)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@H]21
InChIKey: AOOMOTBTLDPMHP-YCINUXDISA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 552.45, ALogP 3.15, HBA 4, HBD 1, PSA 86.79, QED 0.5
Compound (SMILES): Cc1c(NC(=O)C(C)OC(=O)c2c3c(nc4ccccc24)CCC3)c(=O)n(-c2ccccc2)n1C
InChIKey: TWPJFORJAHCMNX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 470.53, ALogP 3.71, HBA 7, HBD 1, PSA 95.22, QED 0.45
Compound (SMILES): CC(C)c1nnc(NC(=O)C2CCN(c3nc4ccccc4s3)CC2)s1
InChIKey: AYRXWFFODPBMEH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.53, ALogP 4.13, HBA 7, HBD 1, PSA 71.01, QED 0.73
Compound (SMILES): CCOC(=O)C1(CC2CCCCO2)CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: KPQWVSNOZMHKEV-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 395.52, ALogP 2.98, HBA 5, HBD 0, PSA 72.91, QED 0.69
Compound (SMILES): Cc1ccccc1Nc1cc(C(=O)NCc2ccco2)c2ccccc2n1
InChIKey: ZMKPTMKDXDDWCG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.41, ALogP 4.81, HBA 4, HBD 2, PSA 67.16, QED 0.54
Compound (SMILES): COc1ccccc1CC(=O)NCC1CCCO1
InChIKey: HKLYRDHFRWAMNY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.31, ALogP 1.53, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): COc1cccc(CNCCSc2nnnn2-c2ccccc2)c1OC
InChIKey: ZRKXMGHFBXZIGX-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 371.47, ALogP 2.56, HBA 8, HBD 1, PSA 74.09, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1
InChIKey: FQQPUUCQCAAOMA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.48, ALogP 3.75, HBA 3, HBD 1, PSA 62.55, QED 0.89
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC2)cc1
InChIKey: YUOGLDJZEFWJFY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.38, ALogP 3.18, HBA 3, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): O=C(CN1CCN(Cc2cccc(F)c2)CC1)NCc1ccccc1
InChIKey: XSXYWXQAYNSDFS-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 341.43, ALogP 2.26, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(C)c2)c1
InChIKey: QDDASKIXIXWALU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.44, ALogP 3.47, HBA 3, HBD 3, PSA 70.23, QED 0.74
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CSc3nncn3C)n2)cc1
InChIKey: COXRDVZVFYPVHJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 344.4, ALogP 1.63, HBA 10, HBD 2, PSA 116.66, QED 0.64
Compound (SMILES): Cc1cc(C)c(C(=O)CSc2nnc(-c3ccccc3Br)o2)cc1C
InChIKey: PEDKHFKXNZGLTE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 417.33, ALogP 5.4, HBA 5, HBD 0, PSA 55.99, QED 0.41
Compound (SMILES): CCOc1ccc(CSC(=N)N)cc1Cl.Cl
InChIKey: IULKJKNFWNUKST-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 244.75, ALogP 2.87, HBA 3, HBD 2, PSA 59.1, QED 0.63
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCc1nc(-c2cccc(C)c2)no1
InChIKey: OORBWVBNMKKYNQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 357.8, ALogP 3.64, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): CC1(c2ccccc2)NC(=O)N(CC(=O)NCC2CCCO2)C1=O
InChIKey: YUHPHFGUQNCJJC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 331.37, ALogP 0.75, HBA 4, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): CC1=CC(C)(C)N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C)cc21
InChIKey: JQLBGTXUVGMJRW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.44, ALogP 4.52, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIKey: QFJGVFMADWIIMK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 480.52, ALogP 2.7, HBA 9, HBD 2, PSA 157.07, QED 0.35
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1
InChIKey: MDBMFNUGYLXQPW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 354.47, ALogP 2.61, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): Cc1cc(C(=O)OCC(=O)N2CCC(C)CC2)c(C)o1
InChIKey: JMGSRKHOVSBLNX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.34, ALogP 2.31, HBA 4, HBD 0, PSA 59.75, QED 0.8
Compound (SMILES): COc1cc(CNC2CCCCCC2)cc(OC)c1
InChIKey: KBSNPHYWUOYSKB-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 263.38, ALogP 3.52, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): CC(C)Sc1nnc2nc3c(c(O)n12)C1(CCCC1)Cc1ccccc1-3
InChIKey: OCBBEWIVHWIHKW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.49, ALogP 4.37, HBA 6, HBD 1, PSA 63.31, QED 0.68
Compound (SMILES): Cc1ccccc1NC(=O)CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12
InChIKey: LWURQERHIJKNTE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 422.49, ALogP 2.35, HBA 8, HBD 1, PSA 93.88, QED 0.67
Compound (SMILES): CCOC(=O)COc1ccc2cc(C(=O)OCC)c(=O)oc2c1
InChIKey: HWEMZIQIXOVOIC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.3, ALogP 1.91, HBA 7, HBD 0, PSA 92.04, QED 0.59
Compound (SMILES): Clc1cccc(Cl)c1Cn1c(-c2cccnc2Cl)nc2ccccc21
InChIKey: ZETGWOAMKIFVCD-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 388.69, ALogP 6.11, HBA 3, HBD 0, PSA 30.71, QED 0.4
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCCCC1
InChIKey: FLHMHYAJIHGING-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 342.49, ALogP 2.16, HBA 4, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): NC(=O)c1nsc(C(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2ccncc2)c1N
InChIKey: YSWAZXXBQJHSMR-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 464.55, ALogP 2.67, HBA 7, HBD 3, PSA 144.3, QED 0.49
Compound (SMILES): Cc1nnc(NC2(C(F)(F)F)C(=O)Nc3c2c(=O)n(C)c(=O)n3C)s1
InChIKey: ISDGFKAAPMVOCT-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 376.32, ALogP 0.07, HBA 9, HBD 2, PSA 110.91, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2ccccc2)cc1
InChIKey: ZMTVDEPBRLDXRX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 403.53, ALogP 2.68, HBA 5, HBD 0, PSA 70.05, QED 0.77
Compound (SMILES): Cc1ccc(-n2nc(-c3ccccc3)cc2Nc2ccccc2N)cc1
InChIKey: PMUPQNIDIMQBFR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.43, ALogP 5.17, HBA 4, HBD 2, PSA 55.87, QED 0.5
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)cc1
InChIKey: BKUJPWUWNNXHGH-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 408.46, ALogP 6.3, HBA 4, HBD 1, PSA 64.36, QED 0.37
Compound (SMILES): CSc1cccc(NC(=S)N(CCCN2CCCC2)Cc2cccn2Cc2ccc(Cl)cc2)c1
InChIKey: BMCGWOGJNBHUIB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 513.18, ALogP 6.6, HBA 4, HBD 1, PSA 23.44, QED 0.24
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CSc2ccsc2[N+](=O)[O-])c(C)c1
InChIKey: IZPWPOGCARDTMP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.51, ALogP 4.54, HBA 6, HBD 1, PSA 75.48, QED 0.41
Compound (SMILES): CCCCCCCN1N=C(C)C(C(=O)c2ccccc2)C1=O
InChIKey: YAPYNCGECVXNED-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 300.4, ALogP 3.67, HBA 3, HBD 0, PSA 49.74, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F
InChIKey: SIRCUUWFZXAUFV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 475.34, ALogP 4.59, HBA 3, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O
InChIKey: IVHQUTLCSOSBGD-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 489.6, ALogP 3.51, HBA 5, HBD 1, PSA 86.79, QED 0.57
Compound (SMILES): Nn1c(SCC(=O)Nc2ccccc2F)nc2ccccc2c1=O
InChIKey: BKLZPMVVQIJWJM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 344.37, ALogP 1.98, HBA 6, HBD 2, PSA 90.01, QED 0.43
Compound (SMILES): CC(=O)N1CCc2cc(C(=O)CN3CCN(C(=O)c4ccco4)CC3)ccc21
InChIKey: YGDCWIJEFXZIIT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.43, ALogP 1.83, HBA 5, HBD 0, PSA 74.07, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1Cl)OCc1cncs1
InChIKey: SALSYBKMNINXEC-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 268.73, ALogP 3.55, HBA 4, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)N1CCCCC1
InChIKey: WQWZENCTRUZQLH-LVZFUZTISA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.47, ALogP 3.87, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(Br)c(C)n1
InChIKey: HGYFOSCYHIIABG-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 305.18, ALogP 3.71, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): Fc1ccc(N2CCN(C3CCC(c4ccccc4)CC3)CC2)cc1
InChIKey: GAHQOFZHLMSQFD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.47, ALogP 4.67, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CC1CCCCC1NCC(=O)NCc1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: FNSRQLLMSVTFIS-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 278.37, ALogP 2.61, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CC(C)CN1CCC(=O)N(CCSc2ccc(Br)cc2)CC1
InChIKey: KXYFCSHYBKBIRD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 385.37, ALogP 3.73, HBA 3, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): N#Cc1ccccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cn1
InChIKey: MXBOMRBTMIYFPL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 343.41, ALogP 2.92, HBA 5, HBD 0, PSA 83.29, QED 0.85
Compound (SMILES): Cc1cc(OCC(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)c2c(C)cc(=O)oc2c1
InChIKey: IXJYBHDPOWDVBJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 429.86, ALogP 3.25, HBA 5, HBD 2, PSA 105.84, QED 0.56
Compound (SMILES): COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)NCC4CCCO4)cc3)c(=O)oc12
InChIKey: NPFAVBUVROMOFY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.49, ALogP 2.51, HBA 7, HBD 2, PSA 123.94, QED 0.52
Compound (SMILES): Cc1c(NC(=O)c2cc(-c3ccco3)on2)c(=O)n(-c2ccccc2)n1C
InChIKey: ICJBCFAWXVKDMZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.36, ALogP 2.98, HBA 7, HBD 1, PSA 95.2, QED 0.6
Compound (SMILES): CSc1nc(-c2ccccc2)nc(N2CCN(C)CC2)c1C(C)=O
InChIKey: NKERTIBVESTPFT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.47, ALogP 2.82, HBA 6, HBD 0, PSA 49.33, QED 0.48
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC)cc4)CC3)cc2)c1=O
InChIKey: IVIVGYTUQVJVPF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 407.52, ALogP 3.34, HBA 7, HBD 0, PSA 55.53, QED 0.63
Compound (SMILES): COc1ccc(C)cc1NC(=O)CC(O)(C(F)(F)F)C(F)(F)F
InChIKey: LYJLHHFFJXGDPD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.24, ALogP 3.19, HBA 3, HBD 2, PSA 58.56, QED 0.82
Compound (SMILES): CCCCOC(=O)Nc1nnc(CCOCC)s1
InChIKey: PWKHJMHDGZAYMP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.36, ALogP 2.47, HBA 6, HBD 1, PSA 73.34, QED 0.74
Compound (SMILES): COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCOCC2)o1
InChIKey: SIDWQGKZYWNKDW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.41, ALogP 1.73, HBA 6, HBD 0, PSA 86.05, QED 0.8
Compound (SMILES): COC(=O)[C@@H](NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C
InChIKey: LGROMCZHDHBCFD-NSHDSACASA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 329.38, ALogP 0.65, HBA 5, HBD 3, PSA 127.59, QED 0.68
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)NCCc1c[nH]c2ccc(Cl)cc12
InChIKey: RLEHZJTZPRAOEO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.82, ALogP 2.78, HBA 3, HBD 2, PSA 82.27, QED 0.67
Compound (SMILES): COc1ccc(Nc2nc3cc(Cl)c(Cl)cc3n3cnnc23)cc1Cl
InChIKey: PTRQXVOLZZLVSB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 394.65, ALogP 4.99, HBA 6, HBD 1, PSA 64.34, QED 0.53
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC)cc12
InChIKey: SAYSKHGDJVOJSD-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 296.32, ALogP 4.29, HBA 4, HBD 0, PSA 48.67, QED 0.67
Compound (SMILES): COc1ccc(CCNCC2CCCO2)cc1.Cl
InChIKey: AELUJRMLOQTIPA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 235.33, ALogP 2.01, HBA 3, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): COc1cccc(Oc2c(C)oc3c(CN4CCCCC4)c(O)ccc3c2=O)c1
InChIKey: HWNYPCUJIBONFL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.46, ALogP 4.59, HBA 6, HBD 1, PSA 72.14, QED 0.68
Compound (SMILES): Cc1cccc(CNC(=O)Cn2c(-c3cccs3)cc3ccccc32)c1
InChIKey: QQAUSLBGGXDGPO-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 360.48, ALogP 4.99, HBA 3, HBD 1, PSA 34.03, QED 0.53
Compound (SMILES): CCN(C(=O)COC(=O)CNC(=O)c1cccc(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: MCJQAYHEZWCRSX-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 493.52, ALogP 0.8, HBA 8, HBD 3, PSA 156.59, QED 0.37
Compound (SMILES): Cc1cc(C(F)(F)F)c2c(N)c(C(=O)NC3CC3)sc2n1
InChIKey: BLUJSOOFROKKGM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.32, ALogP 3.1, HBA 4, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): COc1ccccc1C(C)NC(=O)CCOc1cccc(C)c1
InChIKey: KYQVKIWVDRQVOC-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 313.4, ALogP 3.65, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): COc1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1S(=O)(=O)N1CCCc2ccccc21
InChIKey: KCLAFOYALYPGSR-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 483.62, ALogP 4.42, HBA 6, HBD 1, PSA 88.6, QED 0.58
Compound (SMILES): CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc12
InChIKey: CXZIGEWIEGAIOF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 450.47, ALogP 4.44, HBA 6, HBD 2, PSA 114.71, QED 0.43
Compound (SMILES): COc1cc(NC(=O)C2CCCN(c3ncccn3)C2)cc(OC)c1
InChIKey: PAKSYHHGHPEBIQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.4, ALogP 2.35, HBA 6, HBD 1, PSA 76.58, QED 0.9
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)Cn2c(=O)c3c(ncn3CC)n(Cc3ccccc3)c2=O)c1C
InChIKey: ZKRLCSZEACLWSD-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 477.52, ALogP 2.43, HBA 9, HBD 1, PSA 120.98, QED 0.31
Compound (SMILES): CC(C)Cc1nn2c(=O)cc(COC(=O)CNC(=O)c3ccc(C(C)(C)C)cc3)nc2s1
InChIKey: YMOMVGVDLURFNS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.57, ALogP 3.12, HBA 8, HBD 1, PSA 102.66, QED 0.55
Compound (SMILES): Cc1cc([N+](=O)[O-])cc2c1NC(=O)C2(O)N1CCCCCC1
InChIKey: WSKCKLUJBVWMHF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.33, ALogP 1.88, HBA 5, HBD 2, PSA 95.71, QED 0.64
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc2c(c1)OCCO2.O=C(O)C(=O)O
InChIKey: COVIXKYXTKMHPP-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 278.31, ALogP 0.73, HBA 5, HBD 1, PSA 60.03, QED 0.88
Compound (SMILES): CCc1ccc(CCC(=O)Nc2ccc(Br)cc2)o1
InChIKey: HOHXKANRNGMGBN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.2, ALogP 4.18, HBA 2, HBD 1, PSA 42.24, QED 0.9
Compound (SMILES): O=C(CCc1nnc2ccc(NCc3ccco3)nn12)Nc1cccc(F)c1
InChIKey: RPIFWLKEVIGGGE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.38, ALogP 3.04, HBA 7, HBD 2, PSA 97.35, QED 0.51
Compound (SMILES): COc1ccc(/C=C2/SC(=O)N(CCCCCC(=O)Nc3ccccc3C(=O)O)C2=S)cc1
InChIKey: KYZAEJNAKPKGDV-HMMYKYKNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 484.6, ALogP 5.43, HBA 6, HBD 2, PSA 95.94, QED 0.26
Compound (SMILES): CC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccccc3)cc21
InChIKey: SSXGOYLTJLFBLP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 330.41, ALogP 2.79, HBA 3, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NC(=O)c2cccs2)n1
InChIKey: UIYVEEAUIGMGBQ-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 434.48, ALogP 3.3, HBA 8, HBD 2, PSA 111.03, QED 0.46
Compound (SMILES): O=c1nc2n(c3sc4c(c13)CCC4)Cc1ccccc1-2
InChIKey: WBHQNKPWADBVMH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.35, ALogP 2.98, HBA 4, HBD 0, PSA 34.89, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(Sc4nncn4C)c3)CC2)cc1
InChIKey: QTBIJBBHNGRHDF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.57, ALogP 2.69, HBA 9, HBD 0, PSA 114.47, QED 0.4
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)Nc2nc3ccccc3s2)=C(C#N)C1c1ccc(Cl)cc1
InChIKey: FWEIHMQSCZZUGA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 495.03, ALogP 5.61, HBA 7, HBD 2, PSA 94.88, QED 0.46
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)COc2ccccc2Cl)c1
InChIKey: GLWCYEWXRUMPHW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.76, ALogP 3.1, HBA 4, HBD 2, PSA 71.41, QED 0.52
Compound (SMILES): O=C1C=C(NCc2ccccc2)C2(CCCCC2)O1
InChIKey: JIMPDJFCYFNBSU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.33, ALogP 2.92, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(N2CCN(C)CC2)cc1
InChIKey: KOHJFZKKIWWQGC-NTCAYCPXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.37, ALogP 1.91, HBA 5, HBD 0, PSA 56.57, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1Cl
InChIKey: WJHNZNPSJRMZQR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.79, ALogP 2.93, HBA 4, HBD 1, PSA 71.78, QED 0.9
Compound (SMILES): Clc1cc2nc(-c3cccnc3Cl)[nH]c2cc1Cl
InChIKey: JXPSPHGWFXMOCY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.56, ALogP 4.59, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): COc1cccc2c1C(CO)N1C(C#N)C3CC(C(=O)O)C(C1C2)N3C
InChIKey: YGWHMSNGVVTUIT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.41, ALogP 0.63, HBA 6, HBD 2, PSA 97.03, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)N2C(CC(=O)Nc3ccc(Cl)cc3)C(=O)NC3CCCCC32)cc1
InChIKey: NECZLXZYJJPSMS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 3254.09 nM (pChEMBL 5.489999771118164)
Descriptors: MW 439.94, ALogP 3.93, HBA 3, HBD 2, PSA 78.51, QED 0.76
Compound (SMILES): O=C(O)C=C(Br)Br
InChIKey: VWWPGQPTCCQNIO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 229.85, ALogP 1.7, HBA 1, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): CCOc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3cc4c(cc3c2=O)OCO4)cc1
InChIKey: QSFNUQNNRQHMDX-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 488.47, ALogP 4.14, HBA 7, HBD 1, PSA 95.86, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)ncn2CCc1ccccc1
InChIKey: TYANFPBZUVOMNK-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 315.4, ALogP 2.65, HBA 4, HBD 1, PSA 63.99, QED 0.79