lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(N)Cc1cn(Cc2ccccc2)c2ccccc12.Cl
InChIKey: YHVUTBFBEFHTNK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 264.37, ALogP 3.58, HBA 2, HBD 1, PSA 30.95, QED 0.77
Compound (SMILES): CCOC(=O)C(CC)n1cnc2c(oc3ccccc32)c1=O
InChIKey: WKECCXRFZFYJAR-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 300.31, ALogP 2.66, HBA 6, HBD 0, PSA 74.33, QED 0.69
Compound (SMILES): CCOC(=O)C1C(=O)C=C(c2ccc(C)cc2)CC1c1cccc([N+](=O)[O-])c1
InChIKey: STYXNBHBSPXUQK-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 379.41, ALogP 4.22, HBA 5, HBD 0, PSA 86.51, QED 0.34
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O
InChIKey: BPHDJJLUUFUQJF-FYQCMVGJSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 542.72, ALogP 4.4, HBA 5, HBD 3, PSA 111.21, QED 0.47
Compound (SMILES): COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCCN2CCOCC2)c1
InChIKey: PSSIRJPJZREOFQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 482, ALogP 2.63, HBA 6, HBD 1, PSA 88.18, QED 0.55
Compound (SMILES): CCOc1ccc(CN2CCN(C3CCSCC3)CC2CCO)cc1
InChIKey: VEVXVDRRMKSWQQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.56, ALogP 2.85, HBA 5, HBD 1, PSA 35.94, QED 0.8
Compound (SMILES): Cc1nc(O)c(C(=O)c2cc(Cl)ccc2O)cc1C(=O)O
InChIKey: YDKMGTCMPHCNTJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.69, ALogP 2.38, HBA 5, HBD 3, PSA 107.72, QED 0.75
Compound (SMILES): COC(=O)c1ccc(OC)c(CSc2nnc(COc3ccc(OC)cc3)o2)c1
InChIKey: BJMYDTBXSOQMQP-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 416.46, ALogP 3.74, HBA 9, HBD 0, PSA 92.91, QED 0.38
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(CC(=O)N(CCO)C(C)(C)C)C2=O)cc1
InChIKey: MYIGLIQBVWGFLY-VBKFSLOCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.57, ALogP 2.91, HBA 6, HBD 1, PSA 70.08, QED 0.54
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCOC)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12
InChIKey: FFRNOKHMPDEDTC-ZNWODDFFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 502.57, ALogP 2.53, HBA 8, HBD 0, PSA 118.05, QED 0.39
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: AJHIOSCDEIVDRC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 430.55, ALogP 3.45, HBA 4, HBD 1, PSA 83.55, QED 0.59
Compound (SMILES): CCN(CC)C(=O)C1CCN(S(=O)(=O)c2ccc3oc4ccccc4c3c2)CC1
InChIKey: MKUMTSLGVISSNT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.53, ALogP 3.86, HBA 4, HBD 0, PSA 70.83, QED 0.64
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSCc2ccccc2C)cc1
InChIKey: XCGGSMUPMJJPHB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.42, ALogP 3.65, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): CC1=C(C(N)=O)C(c2ccccc2F)n2nc(-c3ccc(Cl)cc3)nc2N1
InChIKey: COZPNHGSBVLPRD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.81, ALogP 3.51, HBA 5, HBD 2, PSA 85.83, QED 0.72
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1CCCO
InChIKey: BGROOOIKCQMMFL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 220.23, ALogP 0.07, HBA 4, HBD 2, PSA 75.09, QED 0.77
Compound (SMILES): CCCCNCCOCCOc1ccc(F)cc1
InChIKey: LGBHWBHZYZRPRY-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 255.33, ALogP 2.61, HBA 3, HBD 1, PSA 30.49, QED 0.65
Compound (SMILES): COC(=O)Cn1ncn2c(cc3oc(C)cc32)c1=O
InChIKey: GEQJPZNCKUASDY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 261.24, ALogP 0.72, HBA 7, HBD 0, PSA 78.74, QED 0.64
Compound (SMILES): Cc1ccc(N=Nc2ccc(O)c3ncccc23)cc1C
InChIKey: UYDFJWPIIYVVAF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 35254 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.33, ALogP 4.97, HBA 4, HBD 1, PSA 57.84, QED 0.67
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2c2ccccc2)cc1
InChIKey: FETQRPMUEGBANJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.44, ALogP 5.11, HBA 4, HBD 0, PSA 24.83, QED 0.66
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIKey: PSHNNPOXZYOMBJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.93, ALogP 4.84, HBA 5, HBD 2, PSA 98.22, QED 0.62
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1
InChIKey: SMWBUCVUTANSFF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.54, ALogP 2.87, HBA 5, HBD 0, PSA 73.82, QED 0.61
Compound (SMILES): CCSc1nc(C2CC2)cc(-c2cccs2)c1C#N
InChIKey: OMHFUXPHDVYTJO-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 286.43, ALogP 4.67, HBA 4, HBD 0, PSA 36.68, QED 0.77
Compound (SMILES): O=C1CC(c2ccccc2Cl)Cc2c1cnn2-c1nc2ccccc2s1
InChIKey: XLBRLXMENWKZMQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.87, ALogP 5.05, HBA 5, HBD 0, PSA 47.78, QED 0.49
Compound (SMILES): CC1(C)Oc2ccc(C(=O)N3CCc4ccccc43)cc2N(CC(=O)N2CCCC2)C1=O
InChIKey: YEZVFNNEVZEQSV-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 433.51, ALogP 3.02, HBA 4, HBD 0, PSA 70.16, QED 0.75
Compound (SMILES): COC(=O)c1cc(COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)oc1C
InChIKey: BYQZTUCVKZAUMT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 437.47, ALogP 2.52, HBA 8, HBD 0, PSA 112.35, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccccc1N1CCOCC1
InChIKey: OIDKJTLHLDHPNV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 296.37, ALogP 2.7, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): Cc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(N3CCOCC3)cc2)C(C)C)cc1
InChIKey: ANQAGOQTNZKNIR-NRFANRHFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.5, ALogP 3.22, HBA 4, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): O=C(O)c1cccc(NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1
InChIKey: ONHACSZYTRSPKH-OCCSQVGLSA-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 353.38, ALogP 2.2, HBA 4, HBD 2, PSA 91.64, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)Nc3ccc4c(c3)OCO4)cnn2-c2ccccc2)CC1
InChIKey: PDMMQYVOXIONQC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.56, ALogP 4.97, HBA 7, HBD 1, PSA 94.92, QED 0.56
Compound (SMILES): CCc1nnc(SCc2ccc(OC)c(Br)c2)n1N
InChIKey: KWJSYXNASKWUOJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.25, ALogP 2.62, HBA 6, HBD 1, PSA 65.96, QED 0.67
Compound (SMILES): Cc1nc(NCc2ccccc2)c2nc(-c3ccccc3)n(CC3CCN(C)CC3)c2n1
InChIKey: BWWPZJKORSJMSH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.57, ALogP 4.76, HBA 6, HBD 1, PSA 58.87, QED 0.48
Compound (SMILES): Cc1ccc2nc3c(cc2c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)C1CCCCN31
InChIKey: RPLHNEGZMGTMRU-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 2.5, HBA 5, HBD 0, PSA 73.82, QED 0.64
Compound (SMILES): CCC(C)N1CC(C(=O)O)CC1=O
InChIKey: HHAITVSZLBIGMQ-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 185.22, ALogP 0.72, HBA 2, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): Cc1c(Cl)cccc1Nc1nc(N)nc(CSC(=S)N2CCOCC2)n1
InChIKey: QSTGNOFWAAMVMS-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 410.96, ALogP 3.01, HBA 8, HBD 2, PSA 89.19, QED 0.74
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(F)cc1)c1ccc(O)c(O)c1
InChIKey: NRRQKDJQQPTFNZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 346.34, ALogP 2.19, HBA 8, HBD 2, PSA 101.13, QED 0.41
Compound (SMILES): Nn1c(Cc2ccccc2F)nnc1SCCOc1ccc(Cl)cc1
InChIKey: KTLYAPACBLLDCU-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 378.86, ALogP 3.55, HBA 6, HBD 1, PSA 65.96, QED 0.39
Compound (SMILES): COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccccc2-c2ccccc2)c1
InChIKey: DBXXUXQUEUCCQQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.48, ALogP 3.87, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): O=C(COC(=O)/C=C/c1ccc(Cl)cc1)NCCC1=CCCCC1
InChIKey: XPSZUHGWAJIYAW-DHZHZOJOSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 347.84, ALogP 3.9, HBA 3, HBD 1, PSA 55.4, QED 0.46
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)Oc1ccc(F)cc1
InChIKey: CRHHNGOLFMMSTJ-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 327.31, ALogP 2.81, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)C2CCCCC2)cc1
InChIKey: DFZNOIFYKUIKCV-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 394.52, ALogP 4.33, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)C(C)C
InChIKey: GYRSWMRGLLQINZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.4, ALogP 3.06, HBA 6, HBD 1, PSA 72.18, QED 0.81
Compound (SMILES): CCCCN(CCCC)C(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: FQWRQDIUWXRJJC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 438.62, ALogP 3.52, HBA 6, HBD 0, PSA 83.47, QED 0.6
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN=C2c2ccccc2)cc1C
InChIKey: OTWJPKCQTRCENU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 328.44, ALogP 3.06, HBA 3, HBD 0, PSA 49.74, QED 0.87
Compound (SMILES): CC1CN(CCOc2ccccc2C(C)C)CC(C)O1.O=C(O)C(=O)O
InChIKey: IMBBDWBRWCPFDW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 277.41, ALogP 3.3, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): Cc1ccc(SCCC(=O)NCC2CCCO2)cc1
InChIKey: CHWCBLHHLVPXEG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.4, ALogP 2.77, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): O=[N+]([O-])c1cccnc1Oc1ccc(C2SCCS2)cc1
InChIKey: NOLWCKXHEISVAD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.4, ALogP 4.26, HBA 6, HBD 0, PSA 65.26, QED 0.62
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cc(C(C)C)on2)sc(C(C)=O)c1C
InChIKey: VBOFMKDMPBOLLI-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 364.42, ALogP 3.8, HBA 7, HBD 1, PSA 98.5, QED 0.62
Compound (SMILES): Cc1ccc(C)c(C(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c1
InChIKey: USAQMYJSZDDORF-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 328.41, ALogP 2.99, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): CC(=O)C(=NNc1ccc(SC(F)F)cc1)C(C)=O
InChIKey: OXPZTUKPGCDHHY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 286.3, ALogP 2.95, HBA 5, HBD 1, PSA 58.53, QED 0.38
Compound (SMILES): Cc1c(C#N)c(N)nc(Cl)c1C#N
InChIKey: KXEZBQTZEBDTNH-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 192.61, ALogP 1.37, HBA 4, HBD 1, PSA 86.49, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2cccs2)cc1
InChIKey: DCZYFQXUIKAASQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 421.54, ALogP 1.64, HBA 5, HBD 2, PSA 95.58, QED 0.69
Compound (SMILES): COC(=O)c1ccc(N2CCN(c3ccccc3)CC2)nc1
InChIKey: LSCMRXOAHWOQIU-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 297.36, ALogP 2.19, HBA 5, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): Cc1cccc(C(=O)N2CCCC(c3nc(-c4ccc(C)o4)no3)C2)c1
InChIKey: UPLMWZUWKUJLHC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.41, ALogP 3.97, HBA 5, HBD 0, PSA 72.37, QED 0.71
Compound (SMILES): O=C1OCCC1Sc1nc2ccccc2s1
InChIKey: SNXKWVIPUGCIJU-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 251.33, ALogP 2.7, HBA 5, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): Cc1ccc(CNc2ccc3nnc(-c4ccccc4)n3n2)cc1
InChIKey: PWNFEFRGKMPFSG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 315.38, ALogP 3.71, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)NN2C(=O)C3C(C2=O)C2C=CC3C23CC3)cc1
InChIKey: NLBPMILMRQHRGY-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 322.36, ALogP 1.84, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cccc(Cl)c3)c3ccccc3c2=O)cc1
InChIKey: YGTHKNYHCXYMIX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.89, ALogP 3.42, HBA 6, HBD 2, PSA 102.32, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CC(=O)N(c2ccc(F)cc2)C1
InChIKey: SHXOUOMEAURPEY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.43, ALogP 2.29, HBA 4, HBD 1, PSA 78.95, QED 0.84
Compound (SMILES): N=c1c2c3c(sc2ncn1CCCO)CCCC3
InChIKey: OWQXNRXDBMYHCZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.37, ALogP 1.84, HBA 5, HBD 2, PSA 61.9, QED 0.89
Compound (SMILES): CCOc1ccc(C(C)=O)cc1Cn1nc(C(=O)O)c2ccccc2c1=O
InChIKey: BFVJTNBTNGRYFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 35920 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.37, ALogP 2.74, HBA 6, HBD 1, PSA 98.49, QED 0.67
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccc(Br)o1
InChIKey: NWXJYIVIBMTGCM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 417.23, ALogP 5.3, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): NC(=O)C1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1
InChIKey: YWCKNSAYJDPHQO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counterscreen Assay for Enhancers of SMN2 Splice Variant Expression: Interaction with Luciferase Reporter for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 1733, 1474, 1739, 1458, 1740 ]
Measurement: Potency = 40078.6 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.28, ALogP 3.27, HBA 4, HBD 1, PSA 59.22, QED 0.91
Compound (SMILES): CCN(C(=O)COC(=O)c1c(NC(C)=O)sc(C)c1C)C1CCS(=O)(=O)C1
InChIKey: FEBWBWKKFAHLRJ-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 416.52, ALogP 1.52, HBA 7, HBD 1, PSA 109.85, QED 0.7
Compound (SMILES): Cc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)cc(=O)c2c1
InChIKey: QIJMBEVUDIHPKN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 472.57, ALogP 5.22, HBA 5, HBD 2, PSA 88.41, QED 0.42
Compound (SMILES): O=C(c1cccs1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccco1
InChIKey: IYIMGMJXODSWQK-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 384.85, ALogP 4.55, HBA 7, HBD 1, PSA 72.95, QED 0.55
Compound (SMILES): O=C(O)CCNc1ccc2c(c1)OCCO2
InChIKey: VOWKZYWNFALNAK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 223.23, ALogP 1.34, HBA 4, HBD 2, PSA 67.79, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SCC(=O)NCC2CCCO2)cc1
InChIKey: VYAUTHZTTGZUDK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 462.55, ALogP 3.46, HBA 8, HBD 1, PSA 111.64, QED 0.51
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1Cc1cccs1
InChIKey: PRVUHVJRIHVGQV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.47, ALogP 2.94, HBA 8, HBD 0, PSA 73.14, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)OCC(=O)Nc3cccc(C#N)c3)CC2)cc1
InChIKey: HEBZWYLPLRFYEB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 498.56, ALogP 1.66, HBA 7, HBD 1, PSA 136.88, QED 0.55
Compound (SMILES): COCc1nnc(NC(=O)C(C)C)s1
InChIKey: SVSLAKYMHSLFNF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 215.28, ALogP 1.28, HBA 5, HBD 1, PSA 64.11, QED 0.82
Compound (SMILES): C=CCn1c(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)nnc1-c1ccncc1
InChIKey: JXVRJFUWGOKKGV-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 449.61, ALogP 5.03, HBA 8, HBD 0, PSA 65.6, QED 0.2
Compound (SMILES): COc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1
InChIKey: ZBSDRBNHOLDLMU-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 420.42, ALogP 4.51, HBA 6, HBD 1, PSA 107.77, QED 0.33
Compound (SMILES): COc1ccc(OC)c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)c1
InChIKey: HJOZHMKJAXCZKE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 385.2, ALogP 3.2, HBA 6, HBD 1, PSA 86.75, QED 0.61
Compound (SMILES): CCCCN(C)C(=O)Cn1cnc2sc(C)cc2c1=O
InChIKey: QYFKEZSHWMEKFG-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 293.39, ALogP 2.02, HBA 5, HBD 0, PSA 55.2, QED 0.85
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3cc(Cl)c(O)c(Cl)c3)C(=O)N=C2S1
InChIKey: CPPDQBTUSACKFF-DXRIKFKRSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.22, ALogP 3.87, HBA 4, HBD 2, PSA 76.75, QED 0.75
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=O)c3cccnc3Cl)c2)cc1
InChIKey: CLYXRTDDPDQKOH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 452.32, ALogP 4.45, HBA 5, HBD 2, PSA 97.39, QED 0.54
Compound (SMILES): CC(C)=C1SC(N2CCN(c3ccc(C)cc3)CC2)=NC1=O
InChIKey: FUJGUNSRZKFICH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.44, ALogP 3.04, HBA 4, HBD 0, PSA 35.91, QED 0.75
Compound (SMILES): C1CCCNCC1
InChIKey: ZSIQJIWKELUFRJ-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 99.18, ALogP 1.15, HBA 1, HBD 1, PSA 12.03, QED 0.48
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)C1CCCN(C(=O)c2cc(C3CC3)[nH]n2)C1
InChIKey: CWTPTOLZBHQODV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.39, ALogP 4.04, HBA 3, HBD 1, PSA 66.06, QED 0.8
Compound (SMILES): Cc1cc(C(=O)NC2CCCCC2)c2cc(F)ccc2n1
InChIKey: GPNIQDOZGUKXSR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.35, ALogP 3.74, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CCCCOC(=O)c1ccc(Nc2ncnc3c2cnn3-c2cccc(C)c2)cc1
InChIKey: BHSNXADIZNFBGM-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 401.47, ALogP 4.82, HBA 7, HBD 1, PSA 81.93, QED 0.35
Compound (SMILES): Cc1cc2ccccc2n1-c1ccc(C(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)s1
InChIKey: WSPSFMXGOMJULC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 492.04, ALogP 5.82, HBA 4, HBD 1, PSA 54.34, QED 0.38
Compound (SMILES): CCOP(=O)(OCC)c1nc(-c2ccccc2)oc1NCc1ccccc1
InChIKey: CQHQZUBMDSIDND-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.39, ALogP 4.85, HBA 6, HBD 1, PSA 73.59, QED 0.53
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(C(Cc3ccccc3)C(=O)O)C2=O)cc1
InChIKey: ICUTYELDIHZELF-ATVHPVEESA-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 399.49, ALogP 3.59, HBA 5, HBD 1, PSA 66.84, QED 0.59
Compound (SMILES): CC(C)(C)c1cc(CSC(S)=NC2CCS(=O)(=O)C2)c(Br)c(C(C)(C)C)c1
InChIKey: HLJXDOPRSFCRNH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.57, ALogP 5.75, HBA 4, HBD 1, PSA 46.5, QED 0.33
Compound (SMILES): O=C(O)Cn1cc(C(=O)c2cccs2)c2ccccc21
InChIKey: DUXKHSLBZFKQQF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 285.32, ALogP 3.02, HBA 4, HBD 1, PSA 59.3, QED 0.75