lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1-c1ccc(Cl)cc1Cl
InChIKey: KKNRTLHADHUMRY-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 307.14, ALogP 2.99, HBA 3, HBD 1, PSA 54.86, QED 0.75
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)NC(=O)NC1CCCCC1
InChIKey: GQPJFGVMPNCNLR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.46, ALogP 2.8, HBA 6, HBD 2, PSA 102.32, QED 0.75
Compound (SMILES): O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CCCO1
InChIKey: HYYXNIFDETUMBX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 338.41, ALogP 2.78, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CCCC(=O)N1c2ccccc2C(N(C(C)=O)c2ccccc2)CC1C
InChIKey: HNPXEKAXUIALNQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 350.46, ALogP 4.71, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c1
InChIKey: PWTOOXYZLCONBH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.4, ALogP 1.43, HBA 5, HBD 0, PSA 80.06, QED 0.83
Compound (SMILES): Cc1cc(C)cc(OCc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)o2)c1
InChIKey: PPCMEZBVJXBYAT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 414.36, ALogP 3.9, HBA 5, HBD 1, PSA 75.27, QED 0.73
Compound (SMILES): CCOc1ccccc1CNC(=O)Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1
InChIKey: ZXPRYMGMWMFGGO-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 457.57, ALogP 5.32, HBA 3, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)NCc2cccs2)c(C)n1-c1ccccc1F
InChIKey: YUVZHFNSYKQLIJ-GZTJUZNOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.46, ALogP 4.52, HBA 4, HBD 1, PSA 57.82, QED 0.52
Compound (SMILES): O=C1c2ccccc2CCCC12N=NCC2c1cccc2ccccc12
InChIKey: QQKNZXTUPKTGRU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.43, ALogP 5.35, HBA 3, HBD 0, PSA 41.79, QED 0.59
Compound (SMILES): Cc1ccccc1NC(=O)N1C2CCCC1CC(NC(=O)C(C)(C)C)C2
InChIKey: JELRSPJGLHCERQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 357.5, ALogP 4.07, HBA 2, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)c3ccc(F)cc3)o2)cc1
InChIKey: PYEOEQNWKWVZFZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 313.29, ALogP 3.14, HBA 5, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNc3nc4c(C)cccc4s3)cc2)CC1
InChIKey: ZLSBQISVXSOJGH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 503.61, ALogP 2.82, HBA 8, HBD 2, PSA 120.94, QED 0.5
Compound (SMILES): O=C(COC(=O)c1ccccc1-c1nc2ccccc2s1)NC1CCS(=O)(=O)C1
InChIKey: UZXWFXMLKLTHHA-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 430.51, ALogP 2.42, HBA 7, HBD 1, PSA 102.43, QED 0.62
Compound (SMILES): Cc1cc(C(=O)Nc2ccc3ccccc3c2)oc1C
InChIKey: RZWXIPHSWSQCFB-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 265.31, ALogP 4.3, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): Cc1cc(N2CCCC2=O)cc(C)c1S(=O)(=O)NCCOc1ccc(C(C)(C)C)cc1
InChIKey: QGKSYDLEVHNPRD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.6, ALogP 4.09, HBA 4, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCN=C1SCc1cccnc1
InChIKey: POYYNTBOGURDSF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.39, ALogP 2.56, HBA 6, HBD 0, PSA 64.02, QED 0.86
Compound (SMILES): COc1cccc(NC(=O)Cn2c(-c3cncs3)nc3ccccc32)c1
InChIKey: RLUJRQVKGMQYPG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 364.43, ALogP 3.81, HBA 6, HBD 1, PSA 69.04, QED 0.58
Compound (SMILES): CN(C(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(c1ccccc1)c1ccccc1
InChIKey: WGXDWMKKWAPITL-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 2105 nM (pChEMBL 5.679999828338623)
Descriptors: MW 463.58, ALogP 4.16, HBA 5, HBD 0, PSA 70.05, QED 0.58
Compound (SMILES): C=CCOc1ccc(/C=C2\C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)cc1OC
InChIKey: GHMVKGMJYQVTSS-BKPRWIHQSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 434.5, ALogP 2.27, HBA 8, HBD 1, PSA 121.48, QED 0.54
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)NCc1ccc(Cl)cc1Cl
InChIKey: PMKOIFYHVJUWJW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 333.22, ALogP 4.33, HBA 1, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): C=CCOc1ccc(C(=O)NC2CCCCC2)cc1
InChIKey: HMVBNBQTLYSITD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 259.35, ALogP 3.31, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): COC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)NC1c1ccc(O)c(OC)c1
InChIKey: RLGZNDRUDHLVBJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 466.9, ALogP 2.31, HBA 7, HBD 3, PSA 131.03, QED 0.56
Compound (SMILES): O=C(O)c1cc(-c2ccc3c(c2)OCO3)nc2ccc(Cl)cc12
InChIKey: VFXGTHADBCZERH-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 327.72, ALogP 3.98, HBA 4, HBD 1, PSA 68.65, QED 0.77
Compound (SMILES): COc1ccc(-n2cc(CN[C@H]3CC[C@H](O)CC3)c(-c3cccc(F)c3)n2)cc1
InChIKey: PKMNJNBSKMAENZ-XUTJKUGGSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.48, ALogP 4.08, HBA 5, HBD 2, PSA 59.31, QED 0.66
Compound (SMILES): O=C(CN(C(=O)CSc1nc2ccccc2o1)c1cccc(F)c1)NC1CCCCC1
InChIKey: DCGBWGOOLFEARR-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 441.53, ALogP 4.54, HBA 5, HBD 1, PSA 75.44, QED 0.54
Compound (SMILES): CCOCCCn1c(N)c(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)c2nc3ccccc3nc21
InChIKey: NOUBTBVLOGFKPJ-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 507.62, ALogP 4.57, HBA 9, HBD 2, PSA 121.36, QED 0.26
Compound (SMILES): CCO/C(O)=C1/C(CC)=Nc2ccccc2N=C1NS(=O)(=O)c1cc(Br)ccc1Br
InChIKey: XIOCLADQZPNKDP-ZZEZOPTASA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 557.26, ALogP 5.52, HBA 6, HBD 2, PSA 100.35, QED 0.47
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1COc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12
InChIKey: VXANNCVPIPPTJK-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 > 69500 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 417.42, ALogP 5.26, HBA 6, HBD 0, PSA 91.81, QED 0.24
Compound (SMILES): CC(=O)c1sc2nc(SCC(=O)N3CCCCC3)nc(O)c2c1C
InChIKey: PLBWVSJDZDWQGO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.48, ALogP 3.01, HBA 7, HBD 1, PSA 83.39, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)CCS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1
InChIKey: RMTKJFYGWJJRGX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 402.47, ALogP 2.11, HBA 5, HBD 2, PSA 101.57, QED 0.77
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(CNc2ccccc2)o1
InChIKey: LMPYIFVYUWGIHC-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 298.39, ALogP 3.95, HBA 3, HBD 2, PSA 54.27, QED 0.88
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c2)cc1
InChIKey: ABQYLHOVDFNHIS-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 559.67, ALogP 3.39, HBA 7, HBD 2, PSA 131.11, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)CC3CCCC3)sc2c1
InChIKey: FLKXHPKSCDVGLI-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 338.45, ALogP 3.22, HBA 5, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(C)CCOCc2ccccc2)cc1
InChIKey: NJCUURZPGXXZNS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 362.45, ALogP 2.48, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1
InChIKey: MEIUYTIQMHSAMM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 360.48, ALogP 2.29, HBA 5, HBD 0, PSA 66.4, QED 0.84
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2o1)c1cccs1
InChIKey: OPLRZDRDWIKWHI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 309.8, ALogP 4.52, HBA 5, HBD 0, PSA 43.1, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(-c4ccccc4)no3)c(=O)c3ccccc32)cc1Cl
InChIKey: LEIYFJHNGLFPEG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 517.93, ALogP 3.56, HBA 9, HBD 1, PSA 121.25, QED 0.35
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)s2)cc1
InChIKey: ADNJVSTVJAEJOY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.11, QED 0.57
Compound (SMILES): O=C(Nc1ccc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1)c1ccc(Cl)cc1
InChIKey: FMXNTBUGBDSWKS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 493.97, ALogP 4.9, HBA 7, HBD 1, PSA 89.77, QED 0.4
Compound (SMILES): COC(=O)CSc1ccc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)n2n1
InChIKey: QNGPJSWPLNQIEK-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 421.5, ALogP 1.22, HBA 9, HBD 1, PSA 115.55, QED 0.43
Compound (SMILES): COc1cccc(C(=O)NC(c2ccccc2)C2CCCC2)c1
InChIKey: DRNGAFVGHKPDKJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 309.41, ALogP 4.36, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): COC(=O)/C=C\C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5
InChIKey: PQKHESYTSKMWFP-AEVWTTCESA-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 454.52, ALogP 1.17, HBA 7, HBD 3, PSA 108.33, QED 0.45
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21
InChIKey: PHRRAPAMYJELEU-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 370.47, ALogP 2.73, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)c2cccnc2O)c1C
InChIKey: XFAHIKNAGCAJMW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.36, ALogP 1.89, HBA 7, HBD 1, PSA 90.65, QED 0.61
Compound (SMILES): CCc1ccccc1NC(=O)CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: FFUONLSVHGRQTF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.49, ALogP 5.06, HBA 4, HBD 1, PSA 72.47, QED 0.39
Compound (SMILES): COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(C3CCCCC3)c2=N)cc1OC
InChIKey: MYOSYBGUOQRUDK-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 501.59, ALogP 3.62, HBA 8, HBD 2, PSA 110.71, QED 0.38
Compound (SMILES): CCCCCCCNc1ncnc2c3ccccc3n(C)c12
InChIKey: MRYVKZUMXGOQCX-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 296.42, ALogP 4.5, HBA 4, HBD 1, PSA 42.74, QED 0.65
Compound (SMILES): Cc1c(C(=O)Nc2c(F)cccc2F)sc2ncn(Cc3ccccc3F)c(=O)c12
InChIKey: GIKQDGBAYKODIY-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 429.42, ALogP 4.48, HBA 5, HBD 1, PSA 63.99, QED 0.52
Compound (SMILES): COc1ccnc(Oc2ccc(F)cc2)c1C(=O)N=CNOCc1ccc(F)cc1
InChIKey: GJMDCMYSXDOFSK-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 = 19005 nM (pChEMBL 4.71999979019165)
Descriptors: MW 413.38, ALogP 4.05, HBA 5, HBD 1, PSA 82.04, QED 0.26
Compound (SMILES): C=CCSc1nc2ccccc2c2nc(-c3ccccc3)nn12
InChIKey: NXWCYCWQFBJNRF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 318.41, ALogP 4.22, HBA 5, HBD 0, PSA 43.08, QED 0.32
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)N2CCN(Cc3cccnc3)CC2)cc1
InChIKey: AUVALQYGTFSNGG-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 378.43, ALogP 2.7, HBA 6, HBD 0, PSA 71.7, QED 0.68
Compound (SMILES): CCCCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCc1ccco1
InChIKey: BMMHWMLCNWMWMV-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 384.43, ALogP 3.83, HBA 5, HBD 2, PSA 89.8, QED 0.53
Compound (SMILES): COc1ccc(Cc2nn3c(-c4cc(OC)c(OC)c(OC)c4)nnc3s2)cc1
InChIKey: KWYXLYJVJROSKE-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 412.47, ALogP 3.48, HBA 9, HBD 0, PSA 80, QED 0.46
Compound (SMILES): CCN1/C(=C2\C(=O)N(C)C(=S)N2c2ccccc2)C=Cc2ccccc21
InChIKey: AVWSRKJKCVEYCC-VHEBQXMUSA-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 361.47, ALogP 4.01, HBA 3, HBD 0, PSA 26.79, QED 0.6
Compound (SMILES): O=C1C2C3C=CC(C3=C(c3ccccc3)c3ccccc3)C2C(=O)N1CCO
InChIKey: BGNWPQMCQZSXKT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 371.44, ALogP 2.9, HBA 3, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCOc2nc(N(C)C)nc(N3CCOCC3)n2)cc1
InChIKey: HBTTXQDWQAOELO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.51, ALogP 0.44, HBA 9, HBD 1, PSA 109.78, QED 0.61
Compound (SMILES): Cc1occc1C(=O)NCc1ccccn1
InChIKey: ADSLYCGNFCGLDN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 216.24, ALogP 1.91, HBA 3, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): O=c1nc(Nc2ccc(Br)cc2)sc2ccc([N+](=O)[O-])cc12
InChIKey: LHBSPTJKFVAZFI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 > 4030 nM (pChEMBL 5.394999980926514)
Descriptors: MW 378.21, ALogP 4.07, HBA 6, HBD 1, PSA 85.13, QED 0.55
Compound (SMILES): Cc1cccc(NC(=O)/C(C#N)=C/c2ccc[nH]2)c1C
InChIKey: SLZZVWDMVBCWCB-UKTHLTGXSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 265.32, ALogP 3.18, HBA 2, HBD 2, PSA 68.68, QED 0.66
Compound (SMILES): CC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)c1
InChIKey: ZWADSRDBOIOLQA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 333.39, ALogP 4.36, HBA 3, HBD 1, PSA 59.3, QED 0.68
Compound (SMILES): CCCc1cc(S)n2c(nc3ccccc32)c1C#N
InChIKey: CRYFLUGDTOFKIM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.36, ALogP 3.6, HBA 4, HBD 1, PSA 41.09, QED 0.72
Compound (SMILES): Fc1ccc(Oc2cc(N3CCOCC3)nc(-c3ccccc3)n2)c(F)c1
InChIKey: FVHUPDPVABAYGF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 369.37, ALogP 4.05, HBA 5, HBD 0, PSA 47.48, QED 0.69
Compound (SMILES): Nc1cc(=O)nc(SCC(=O)N(C2CCCCC2)C2CCCCC2)n1-c1ccccc1
InChIKey: RSOVXZFNYOGIRI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 440.61, ALogP 4.4, HBA 6, HBD 1, PSA 81.22, QED 0.53
Compound (SMILES): Cc1c(C)c2c(OCC(=O)NCC(=O)NCC(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3
InChIKey: BOLPOSIDHHGXRN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 446.46, ALogP 1.21, HBA 7, HBD 3, PSA 144.17, QED 0.54
Compound (SMILES): CCOC(=O)C1CCCN(C(S)=Nc2ccc(OC)cc2)C1
InChIKey: AGXOZVHWBCUJJX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 322.43, ALogP 2.89, HBA 4, HBD 1, PSA 51.13, QED 0.4
Compound (SMILES): CC(=O)C1=C(c2ccc(C)cc2)N(C(C)=O)n2c(nnc2-c2ccccc2)S1
InChIKey: FJHVAKQICUXWNT-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 390.47, ALogP 3.8, HBA 6, HBD 0, PSA 68.09, QED 0.68
Compound (SMILES): O=C(c1sc2ccccc2c1Cl)N1CCN(c2ccccn2)CC1
InChIKey: BQFLTNJXPSGZML-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.87, ALogP 3.91, HBA 4, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): Cc1cc(N(C)N)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
InChIKey: RTTQQYRWNADUJT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  5957 nM (pChEMBL 5.224999904632568)
Descriptors: MW 370.82, ALogP 1.26, HBA 7, HBD 3, PSA 130.31, QED 0.55
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(CC(O)COc2ccc3ccccc3c2)CC1
InChIKey: RIOPHIYNQOGISJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 509.61, ALogP 3.65, HBA 6, HBD 1, PSA 73.32, QED 0.37
Compound (SMILES): COn1c(=O)c(-c2cccs2)[n+]([O-])c2ccccc21
InChIKey: FXXJOCHTLGGOQR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 274.3, ALogP 1.42, HBA 5, HBD 0, PSA 58.17, QED 0.52
Compound (SMILES): CCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(Br)cc1
InChIKey: UPDRKRTUKJBDCA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 486.41, ALogP 3.62, HBA 6, HBD 0, PSA 65.07, QED 0.46
Compound (SMILES): O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCCc1ccccc1
InChIKey: JRCKSICHGNOIBW-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 324.38, ALogP 1.15, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCOCC1
InChIKey: JORVUIZDEXKZOR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.37, ALogP 1.23, HBA 6, HBD 2, PSA 92.89, QED 0.79
Compound (SMILES): CCc1nc(N2CCN(c3nc(C)cc(C)n3)CC2)c2oc3ccccc3c2n1.Cl
InChIKey: RPCHARBWZRCCQN-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 388.48, ALogP 3.67, HBA 7, HBD 0, PSA 71.18, QED 0.53
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1
InChIKey: HTOMMBPOSYARSE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.53, ALogP 4.53, HBA 3, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1
InChIKey: FRWMCYGVUAUXDP-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 498.57, ALogP 3.71, HBA 10, HBD 1, PSA 112.64, QED 0.31
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1nc2c(F)cccc2s1.Cl
InChIKey: SGBJWXKJEJWUIC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 552.7, ALogP 4.78, HBA 6, HBD 0, PSA 73.82, QED 0.31
Compound (SMILES): COC(=O)c1ccccc1NC(=S)NC(=O)c1ccc2c(c1)OCO2
InChIKey: IVSAEILNLUDTMQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.38, ALogP 2.33, HBA 6, HBD 2, PSA 85.89, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: QBNOSUJIXGQOJL-IBGZPJMESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 527.62, ALogP 2.79, HBA 7, HBD 2, PSA 133.93, QED 0.55
Compound (SMILES): O=c1c2cnn(-c3ccccc3)c2ncn1Cc1ccco1
InChIKey: FMNIYBJSCCXANV-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 292.3, ALogP 2.22, HBA 6, HBD 0, PSA 65.85, QED 0.58
Compound (SMILES): CC1=NN(C(=O)c2ccccc2-n2cccc2)C(O)(C(F)(F)F)C1
InChIKey: ACAAARRHTVKSKR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.3, ALogP 2.95, HBA 4, HBD 1, PSA 57.83, QED 0.92
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3snnc3c2)cc1C
InChIKey: AKEJXROCFMSBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.36, ALogP 3.56, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): O=C(CN(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2)NCc1ccccc1
InChIKey: XRDAYMKOYLVYFR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 498.56, ALogP 3.71, HBA 6, HBD 1, PSA 93.01, QED 0.4
Compound (SMILES): CC(C)NC(=O)CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3
InChIKey: RKAMKIQRUBSUSV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 349.41, ALogP 2.09, HBA 6, HBD 2, PSA 85.35, QED 0.81
Compound (SMILES): Cc1nnc(NC(=O)CSc2nnc(C)c(=O)n2N)s1
InChIKey: WTYZTTRBGBBCDI-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 313.37, ALogP -0.45, HBA 10, HBD 2, PSA 128.68, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N2CCOCC2)cc1C
InChIKey: RRBWPLLRXHWHBZ-AQTBWJFISA-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 354.41, ALogP 2.53, HBA 4, HBD 1, PSA 71.78, QED 0.86
Compound (SMILES): Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1
InChIKey: FXDMXJQMOVVRFM-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 12648.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 245.31, ALogP 2.28, HBA 4, HBD 2, PSA 68.01, QED 0.81
Compound (SMILES): CC1CC1C(=O)OCc1cc(=O)n2cc(Br)ccc2n1
InChIKey: DZDOSPZIHMCCOR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 337.17, ALogP 2.16, HBA 5, HBD 0, PSA 60.67, QED 0.81
Compound (SMILES): Cc1ccc(O)c(Sc2cc(C)ccc2O)c1
InChIKey: CHNWLKJYOVQXOG-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 246.33, ALogP 3.87, HBA 3, HBD 2, PSA 40.46, QED 0.84