lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCC(=O)N1CCCCC1)Nc1nnc(C2CCCCC2)s1
InChIKey: JSCVIONRMQMWBY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.49, ALogP 3.32, HBA 5, HBD 1, PSA 75.19, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccccc1N1CCCC1
InChIKey: IGAFVKINHLXYDC-MDZDMXLPSA-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 282.34, ALogP 3.53, HBA 3, HBD 1, PSA 45.48, QED 0.87
Compound (SMILES): CCOc1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1c(C)noc1C
InChIKey: YYSINBRUXGNGFI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 459.52, ALogP 3.53, HBA 7, HBD 1, PSA 110.97, QED 0.52
Compound (SMILES): Cc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nnc(CC(C)C)s3)CC2)cc1
InChIKey: KFLFICIWAFVLSI-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 459.62, ALogP 2.99, HBA 7, HBD 1, PSA 87.66, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)OC(C)CNC(=O)Oc2cccc(C)c2)cc1
InChIKey: KPPROVOBVMYODX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.4, ALogP 4.03, HBA 4, HBD 2, PSA 76.66, QED 0.86
Compound (SMILES): O=C(Nc1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1)c1ccco1
InChIKey: CGJDYGOEQBTHDF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 418.49, ALogP 4.39, HBA 4, HBD 1, PSA 71.78, QED 0.62
Compound (SMILES): COc1cc(C2=NOC(C(=O)Nc3ccc(C)cc3)C2)cc(OC)c1OC
InChIKey: MHCAWPKVZGNVOS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.41, ALogP 3.15, HBA 6, HBD 1, PSA 78.38, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: OVDITOBSSBFBGX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.45, ALogP 4.4, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1
InChIKey: RPDQWSPFUXFSKS-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 355.39, ALogP 2.87, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): CCN=C(S)NNC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12
InChIKey: MJRMHIGKPHYMAU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 380.47, ALogP 3.45, HBA 4, HBD 3, PSA 75.61, QED 0.28
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)cc1
InChIKey: KJDJULNZKOWFNF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.98, ALogP 4.4, HBA 8, HBD 1, PSA 85.59, QED 0.41
Compound (SMILES): Cc1cc(C)n2c(SCCC(C)C)nnc2n1
InChIKey: JGSCDJWILLJBCG-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 250.37, ALogP 2.88, HBA 5, HBD 0, PSA 43.08, QED 0.78
Compound (SMILES): CC(C)N1CCN(C(=O)c2cccc(Cl)c2)CC1.O=C(O)C(=O)O
InChIKey: MUJJHNGPYCCXHP-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 266.77, ALogP 2.51, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): COc1ccc(C(=O)C(C)N(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIKey: GQWZTKXVILGAJN-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 513.38, ALogP 4.44, HBA 5, HBD 0, PSA 83.99, QED 0.32
Compound (SMILES): N#Cc1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: FSWUAQZEVKOTLN-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 440.55, ALogP 2.72, HBA 6, HBD 1, PSA 93.51, QED 0.66
Compound (SMILES): Cc1cc(C)n2ncc(S(=O)(=O)c3ccccc3)c2n1
InChIKey: DERQCQDVQZMDRO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.34, ALogP 2.18, HBA 5, HBD 0, PSA 64.33, QED 0.72
Compound (SMILES): OC1=C2Sc3ccccc3N=C2CCC1
InChIKey: XJXYLZFUETZNSH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 217.29, ALogP 3.82, HBA 3, HBD 1, PSA 32.59, QED 0.72
Compound (SMILES): O=C(NC(=O)N1CCOCC1)c1ccccc1
InChIKey: AWSYYXWVLMMNAP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 234.25, ALogP 0.87, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccccc1OCC(=O)N1CCOCC1
InChIKey: MRLJBASOVPJJIA-JXAWBTAJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.43, ALogP 1.39, HBA 5, HBD 1, PSA 88.18, QED 0.6
Compound (SMILES): CCOc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)cc1
InChIKey: WYWATJNJJOMPKD-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 378.45, ALogP 2.5, HBA 5, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): Cc1ccc(C2C(S(C)(=O)=O)=C(O)C(=O)N2c2ccccc2)cc1.Nc1ccccc1
InChIKey: LHXIYCRCIBJKML-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.53
Compound (SMILES): COc1ccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2Cc2ccccc2)cc1
InChIKey: IYEWEFIQEMRHQO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 423.47, ALogP 3.97, HBA 6, HBD 0, PSA 66.12, QED 0.41
Compound (SMILES): Cc1ccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCC(C(N)=O)CC2)cc1
InChIKey: NGTDHSLPFZRYBX-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 468.58, ALogP 2.01, HBA 8, HBD 1, PSA 124.07, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)CC(c2ccccc2)c2ccco2)cc1
InChIKey: SHQUFGBVFJLWPW-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 321.38, ALogP 4.45, HBA 3, HBD 1, PSA 51.47, QED 0.73
Compound (SMILES): O=C(NCc1cccs1)c1cc2ccccc2o1
InChIKey: MAUAEOZNWWVTLW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 257.31, ALogP 3.42, HBA 3, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cccc(Br)c2)cc1
InChIKey: HSYNIMFOVZOETP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 412.27, ALogP 2.03, HBA 4, HBD 3, PSA 104.37, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)C2CC(=O)n3c(nc4ccccc43)N2)cc1
InChIKey: FKHABTCSCRGVTR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 320.35, ALogP 2.81, HBA 5, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Cc2ccccc2F)c([N+](=O)[O-])c1)N1CCCCCC1
InChIKey: VPJFNSYGVXXQIB-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 420.46, ALogP 3.72, HBA 5, HBD 0, PSA 97.59, QED 0.54
Compound (SMILES): CN(c1ccccc1C(=O)Nc1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIKey: WMIMSZJCYSSDKE-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 362.41, ALogP 2.11, HBA 5, HBD 1, PSA 84.94, QED 0.9
Compound (SMILES): CS(=O)(=O)Cc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1
InChIKey: NHYXGQDLPFAFNT-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 405.48, ALogP 4.03, HBA 4, HBD 2, PSA 91.92, QED 0.52
Compound (SMILES): Cc1sc(NC(=O)c2ccccc2F)c(CN2CCCCC2)c1C
InChIKey: BPHUVPJEWMUIOT-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 346.47, ALogP 4.74, HBA 3, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CCN1CCN(C(=O)C2CC(c3ccc(F)cc3)=NO2)CC1
InChIKey: ISWTYVGISCDVHF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 305.35, ALogP 1.48, HBA 4, HBD 0, PSA 45.14, QED 0.85
Compound (SMILES): C=CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccc(C)cc1
InChIKey: PQFHZHQSQIULHA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 333.41, ALogP 2.48, HBA 5, HBD 0, PSA 72.39, QED 0.76
Compound (SMILES): COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)o1
InChIKey: BWFOEVJBINVQOD-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 441.51, ALogP 2.62, HBA 7, HBD 0, PSA 92.95, QED 0.58
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)NCc3cccs3)no2)c1
InChIKey: DNNBIHASUBCTSS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.39, ALogP 3.35, HBA 6, HBD 1, PSA 73.59, QED 0.74
Compound (SMILES): CC(C(=O)O)c1nnc(O)c2ccccc12
InChIKey: AACAKXDXYHEHDJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 218.21, ALogP 1.52, HBA 4, HBD 2, PSA 83.31, QED 0.8
Compound (SMILES): O=C(c1ccco1)N1CCN=C1SCc1ccccc1Cl
InChIKey: VKADVNQPILSEDF-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 320.8, ALogP 3.68, HBA 4, HBD 0, PSA 45.81, QED 0.87
Compound (SMILES): Nc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)s1
InChIKey: GGCCLTQQEYHOSR-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 449.97, ALogP 1.53, HBA 9, HBD 2, PSA 127.51, QED 0.64
Compound (SMILES): Clc1ccc(-c2nc3n(n2)Cc2ccccc2-3)cc1
InChIKey: YOLSZCDGNJWZDU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.72, ALogP 3.63, HBA 3, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1
InChIKey: SUJMTUICLIKJNI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.39, ALogP 4.74, HBA 3, HBD 2, PSA 75.27, QED 0.33
Compound (SMILES): COc1cccc(Nc2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)s2)c1
InChIKey: QQSVIXZIBFAJFQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 432.48, ALogP 4.36, HBA 10, HBD 1, PSA 108.64, QED 0.33
Compound (SMILES): Cc1cccc(C(=O)NN2S(=O)(=O)c3ccccc3S2(=O)=O)c1
InChIKey: ZNVRNJIRVBFXMJ-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 352.39, ALogP 1.03, HBA 5, HBD 1, PSA 100.62, QED 0.87
Compound (SMILES): O=C(N/C(=C/c1ccco1)C(=O)N1CCCCC1)c1cccs1
InChIKey: AKUYOOBDGWYKBG-WYMLVPIESA-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 330.41, ALogP 3.12, HBA 4, HBD 1, PSA 62.55, QED 0.88
Compound (SMILES): CN1C(=O)S/C(=C/c2cccn2-c2cccc(C(=O)O)c2)C1=O
InChIKey: RHCSRIZWNIZTNG-UKTHLTGXSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.35, ALogP 2.84, HBA 5, HBD 1, PSA 79.61, QED 0.88
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nnc(CCNC(=O)OC(C)(C)C)o2)c1
InChIKey: VFCKFONCDNMMDG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 406.51, ALogP 3.48, HBA 7, HBD 2, PSA 106.35, QED 0.68
Compound (SMILES): COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccs2)c1
InChIKey: WWNCLSWQCFSJNJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.41, ALogP 2.62, HBA 6, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): NNC(=O)c1ccc(COc2cccc3cccnc23)cc1
InChIKey: GZEPGQARAYQUPR-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 293.33, ALogP 2.42, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): Cc1cccc(C)c1OCCn1nnc2ccccc21.Cl
InChIKey: RNXRHVXVFCIEEQ-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 267.33, ALogP 3.13, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(N/C=C/C(=O)C(C)(C)C)cc1
InChIKey: ATZAIINDMGRDPW-ZHACJKMWSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 275.35, ALogP 3.4, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): OC(CNCc1ccccc1F)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: MEZDYAUFXCCUST-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.38, ALogP 4.13, HBA 2, HBD 2, PSA 32.26, QED 0.7
Compound (SMILES): CCOc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2)cc1
InChIKey: XXHYXCQVZAHSFN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 519.65, ALogP 5.21, HBA 6, HBD 1, PSA 88.6, QED 0.36
Compound (SMILES): CCCCCOc1ccc(C(=O)C(c2ccccc2)N2CCOCC2)cc1.Cl
InChIKey: XETFHGWKLVTXRA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.49, ALogP 4.51, HBA 4, HBD 0, PSA 38.77, QED 0.48
Compound (SMILES): COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CCN1CCOCC1
InChIKey: BGDYWGHYOLNDJU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 490.4, ALogP 2.96, HBA 6, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): COc1nc(-c2ccccc2)cc(-c2ccc(OC)c(OC)c2)n1
InChIKey: YMJKWKQWOMYDND-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.36, ALogP 3.84, HBA 5, HBD 0, PSA 53.47, QED 0.71
Compound (SMILES): COc1cc(OC)c(C2=NOC(C(=O)Nc3c(C)nn(CC(=O)N4CCCC4)c3C)C2)cc1Cl
InChIKey: QFERJQHQUBJEAJ-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 489.96, ALogP 2.92, HBA 8, HBD 1, PSA 107.28, QED 0.64
Compound (SMILES): c1ccc(Nc2nc3ccccc3[nH]2)nc1
InChIKey: REINGBIPBAXWTB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 210.24, ALogP 2.7, HBA 3, HBD 2, PSA 53.6, QED 0.68
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: ULMTUVLFOSIDBX-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 446.48, ALogP 2.23, HBA 7, HBD 1, PSA 103.4, QED 0.77
Compound (SMILES): S=C(NCC1CCCO1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ZGZISVFFENLHNY-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 305.23, ALogP 3.46, HBA 2, HBD 2, PSA 33.29, QED 0.84
Compound (SMILES): CCN1C(=O)c2ccc(C(=O)NNC(=O)c3ccccc3)cc2C1=O
InChIKey: FBSCRNKWAOAMBD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.34, ALogP 1.38, HBA 4, HBD 2, PSA 95.58, QED 0.65
Compound (SMILES): Oc1nc(-c2cccnc2)nc2ccccc12
InChIKey: WXCVPMGPMMEPBB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 223.24, ALogP 2.4, HBA 4, HBD 1, PSA 58.9, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=NCN(CCOC(=O)c3ccc([N+](=O)[O-])cc3)CN2)cc1
InChIKey: MWFHOPOOFHCROR-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 447.47, ALogP 1.21, HBA 9, HBD 2, PSA 143.24, QED 0.37
Compound (SMILES): COc1cccc(OC)c1C1=NCC(=O)Nc2c1oc1ccc(Br)cc21
InChIKey: JXRJQDLLAXFTQZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.24, ALogP 4, HBA 5, HBD 1, PSA 73.06, QED 0.7
Compound (SMILES): CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1ccco1
InChIKey: NRARICSBGYUYGO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 302.33, ALogP 2.39, HBA 4, HBD 1, PSA 71.78, QED 0.89
Compound (SMILES): CCCc1c(C)nc2nc3ccccc3n2c1O
InChIKey: RRGJPTFGPMMATJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 241.29, ALogP 2.85, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: SMWKEUKJWUQZTR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 312.38, ALogP 4.74, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): C=CCSc1nnc(Cc2cc(O)nc(O)n2)n1-c1cc(C)ccc1C
InChIKey: RTSRRSYBTPIYRS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.45, ALogP 2.95, HBA 8, HBD 2, PSA 96.95, QED 0.51
Compound (SMILES): Cc1ccc(Nc2nnc(SCC(=O)NC3CCCc4ccccc43)s2)cc1
InChIKey: GMTVFJPHGZFZFG-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 410.57, ALogP 4.88, HBA 6, HBD 2, PSA 66.91, QED 0.57
Compound (SMILES): Cc1ccc(OCc2nnc(N)s2)cc1
InChIKey: CTCPPJXVAHAECP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 221.28, ALogP 2.01, HBA 5, HBD 1, PSA 61.03, QED 0.86
Compound (SMILES): Cc1ccc(C(C)(O)CS(=O)(=O)Cc2ccccc2Cl)cc1
InChIKey: AABUGWYIYRPMSD-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 338.86, ALogP 3.47, HBA 3, HBD 1, PSA 54.37, QED 0.91
Compound (SMILES): CCN1C(=O)c2ccc(C(=O)Nc3nccs3)cc2C1=O
InChIKey: AJXRUVMORFOWFQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.33, ALogP 2.01, HBA 5, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): CC(CN1CCCCC1)OC(=O)c1ccc2c(c1)OCO2.Cl
InChIKey: HJYSUIPGLGARLP-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 291.35, ALogP 2.45, HBA 5, HBD 0, PSA 48, QED 0.8
Compound (SMILES): Cc1ccc(Oc2nc(-c3ccccn3)nc3ccccc23)cc1
InChIKey: KPOMVXDVZNBBAD-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 313.36, ALogP 4.79, HBA 4, HBD 0, PSA 47.9, QED 0.55
Compound (SMILES): c1ccc(-c2nc(NCC3CCCO3)c3ccccc3n2)nc1
InChIKey: PRTVPAWNANTXQZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.37, ALogP 3.28, HBA 5, HBD 1, PSA 59.93, QED 0.8
Compound (SMILES): CCN(CC)CCN(Cc1cc2cc(C)c(C)cc2nc1O)C(S)=NCc1ccco1
InChIKey: ITOBRSXBVSMENV-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 440.61, ALogP 4.78, HBA 5, HBD 2, PSA 65.1, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(CN=C(S)Nc2ccc(F)c(Cl)c2)cc1
InChIKey: JRLPLTUDAVCZJS-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 373.86, ALogP 3.02, HBA 3, HBD 3, PSA 84.55, QED 0.44
Compound (SMILES): CC(OC(=O)CCc1nc(O)c2ccccc2n1)C(=O)NC1CCCC1
InChIKey: FCLUSDBIHBEANS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.41, ALogP 2.26, HBA 6, HBD 2, PSA 101.41, QED 0.77
Compound (SMILES): COCCNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3
InChIKey: QZFGJYPYICZZRW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 430.53, ALogP 2.38, HBA 10, HBD 1, PSA 94.52, QED 0.61
Compound (SMILES): COc1cccc(C(=O)OCC(=O)c2ccc(Br)s2)c1
InChIKey: VUQDBFUFBZVYCW-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 21579 nM (pChEMBL 4.670000076293945)
Descriptors: MW 355.21, ALogP 3.56, HBA 5, HBD 0, PSA 52.6, QED 0.61
Compound (SMILES): CCCOC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OCC(=O)NN)cc2O)cc1
InChIKey: NJVXHJIMZVRLRO-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 426.43, ALogP 2.51, HBA 8, HBD 4, PSA 148.79, QED 0.18
Compound (SMILES): O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1[nH]nc2ccccc12
InChIKey: IUMHRUARKLDHBC-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 363.37, ALogP 2.8, HBA 5, HBD 1, PSA 92.36, QED 0.41
Compound (SMILES): Cc1cc(NCc2ccco2)nc2cc(O)ccc12
InChIKey: SNLCPULOTLDDBL-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 254.29, ALogP 3.45, HBA 4, HBD 2, PSA 58.29, QED 0.75
Compound (SMILES): O=C(c1ccc(-c2cccc(Cl)c2Cl)o1)N1CCOCC1
InChIKey: APHXPCVPEFWMDJ-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 326.18, ALogP 3.73, HBA 3, HBD 0, PSA 42.68, QED 0.84
Compound (SMILES): CCOC(=O)CNC(=O)c1cc(OC)cc(OC)c1
InChIKey: LRLAGTZUEVMKAT-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 267.28, ALogP 1, HBA 5, HBD 1, PSA 73.86, QED 0.78
Compound (SMILES): CCC(C)N(C)C1CCN(C(S)=Nc2ccc(OC)cc2)CC1
InChIKey: AHRCLBDOMXQPIL-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 335.52, ALogP 3.81, HBA 3, HBD 1, PSA 28.07, QED 0.5
Compound (SMILES): N#Cc1sc2nc(N3CCCCC3)c3c(c2c1N)CCCC3
InChIKey: RRLGGVIHPNVPDU-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 312.44, ALogP 3.62, HBA 5, HBD 1, PSA 65.94, QED 0.87
Compound (SMILES): O=c1c(CN2CCN(c3ccccn3)CC2)coc2ccccc12
InChIKey: IRXJOCOHIMMLEX-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 321.38, ALogP 2.51, HBA 5, HBD 0, PSA 49.58, QED 0.74
Compound (SMILES): O=C(CSc1ccccc1)Nc1cccc(NC(=O)c2ccco2)c1
InChIKey: KQSBWAXZTCTQHH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 352.42, ALogP 4.26, HBA 4, HBD 2, PSA 71.34, QED 0.65
Compound (SMILES): CCOC(=O)NC(=O)/C(C#N)=C\Nc1sccc1C(=O)OC
InChIKey: SEWBIHQFHZCAJE-FPLPWBNLSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 323.33, ALogP 1.63, HBA 8, HBD 2, PSA 117.52, QED 0.48
Compound (SMILES): CCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2CCC1=CCCCC1
InChIKey: FRGFEPBKTWVHAE-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.49, ALogP 4.59, HBA 6, HBD 0, PSA 65.6, QED 0.47
Compound (SMILES): CCCn1nc(NC(=O)c2ccccn2)c2cc3cc(C)ccc3nc21
InChIKey: CETGYOCALXFRPE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.41, ALogP 3.95, HBA 5, HBD 1, PSA 72.7, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(/C(O)=C(/C([S-])=NCc2ccco2)[n+]2ccccc2)cc1
InChIKey: MHPXYPRYKBAARD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.52, ALogP 4.89, HBA 4, HBD 1, PSA 49.61, QED 0.22
Compound (SMILES): COc1ccc(N/C=C(\C=C\C#N)S(=O)(=O)c2ccccc2)cc1
InChIKey: CYNIJVZHTUDTHY-CHWMWHQTSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 340.4, ALogP 3.5, HBA 5, HBD 1, PSA 79.19, QED 0.64
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1ccccc1N1CCCCC1
InChIKey: RIVIXGROZDPFNF-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 340.42, ALogP 3.95, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): CCN(CC)c1ccc([N+](=O)[O-])c2cccnc12
InChIKey: WDZOOWQENASWEG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 245.28, ALogP 2.99, HBA 4, HBD 0, PSA 59.27, QED 0.61