lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
InChIKey: ONLKIZDYCQRDIT-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 398.89, ALogP 3.58, HBA 5, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)N3CCOCC3)nc2-c2ccc(C)cc2)cc1
InChIKey: NCWPJPMFZWHWNZ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 420.54, ALogP 3.77, HBA 6, HBD 0, PSA 68.21, QED 0.59
Compound (SMILES): CCCCCn1c(SCCCC)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: OSVYVEWSQLLMKP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 324.45, ALogP 2.51, HBA 6, HBD 1, PSA 72.68, QED 0.6
Compound (SMILES): Cc1ccc2nc(O)c(C(c3nnnn3C3CCCC3)N(Cc3cccnc3)Cc3ccco3)cc2c1
InChIKey: OMJMXIRCUWUCCU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 495.59, ALogP 5.13, HBA 9, HBD 1, PSA 105.99, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)ON=C2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: GNDTZADVJAPKKZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.38, ALogP 3.72, HBA 6, HBD 0, PSA 85.04, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)Oc1cc(N)n(S(=O)(=O)c2ccccc2)n1
InChIKey: XZFHHLUQIWUFPX-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 373.39, ALogP 1.93, HBA 8, HBD 1, PSA 113.51, QED 0.68
Compound (SMILES): COCCN(C(=O)CSc1nnc(Nc2ccc(C)cc2)s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: ZXBLWEZCJHKUAL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 519.65, ALogP 2.45, HBA 11, HBD 3, PSA 148.23, QED 0.32
Compound (SMILES): Cc1cccc(C(=O)NC(=S)NNC(=O)Cc2ccccc2)c1
InChIKey: GDDBWHHEAMEJDJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 327.41, ALogP 1.87, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): CCCn1c(O)nnc1SCC(=O)NC(=O)NCc1ccco1
InChIKey: HZWDMYCTSWRJNJ-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 339.38, ALogP 1.1, HBA 8, HBD 3, PSA 122.28, QED 0.65
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nncs2)cc1OC
InChIKey: RGOHMJUVTHFCOU-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 446.58, ALogP 4.09, HBA 9, HBD 0, PSA 76.91, QED 0.51
Compound (SMILES): Cc1ccc(N2CCCn3c2cc(C)c(C#N)c3=O)cc1Cl
InChIKey: WFRTWMNBAIWRER-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.79, ALogP 3.53, HBA 4, HBD 0, PSA 49.03, QED 0.81
Compound (SMILES): COCCN=C(S)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIKey: BOWQHTIGVISJNO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.95, ALogP 1.64, HBA 5, HBD 1, PSA 62.21, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(OCCNC(=O)c2nc[nH]n2)cc1
InChIKey: BSBGPAHWSKBVNF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.35, ALogP 1.91, HBA 4, HBD 2, PSA 79.9, QED 0.82
Compound (SMILES): Cc1ccc2c(c1)CCCN2C(=O)NC1CCCCC1
InChIKey: UJSHJIOXUTUXNF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 272.39, ALogP 3.79, HBA 1, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCOC(=O)CNC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2ccccc12
InChIKey: YYEJPJDSVRCPFI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.39, ALogP 1.69, HBA 7, HBD 1, PSA 99.52, QED 0.65
Compound (SMILES): CN1C(=O)c2ccccc2N(C)C1c1ccc2c(c1)OCO2
InChIKey: LVPALJVOMJSLQI-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.33, ALogP 2.64, HBA 4, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): CCC(=O)n1nc(-c2ccccc2)nc1N
InChIKey: NRHYONYNXTYGOK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 216.24, ALogP 1.58, HBA 5, HBD 1, PSA 73.8, QED 0.83
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1ccccc1F
InChIKey: SMEHVXSLFHQZHO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 287.33, ALogP 3.07, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CC1=CS/C(=C(/C#N)C(=O)N2CCCCC2)N1c1ccccc1
InChIKey: KHYZCHKQJMVAGA-VLGSPTGOSA-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 325.44, ALogP 3.85, HBA 4, HBD 0, PSA 47.34, QED 0.61
Compound (SMILES): COc1ccccc1C(=O)NCCC(=O)Nc1cccc(C)n1
InChIKey: AGRSNZITSHYZFS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 313.36, ALogP 2.16, HBA 4, HBD 2, PSA 80.32, QED 0.86
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIKey: WZAXSPCSCGIDPN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.5, ALogP 2.16, HBA 6, HBD 1, PSA 112.86, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)c2cccs2)c(C)c1
InChIKey: RFCJGVAFTKHJDG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 310.4, ALogP 1.99, HBA 4, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nc2cccnc2n1Cc1ccccc1
InChIKey: FMZWZQIOEDVICG-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 384.46, ALogP 2.25, HBA 7, HBD 1, PSA 86.11, QED 0.47
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)OCCO3)sc2ncnc(N(C)c3ccccc3)c12
InChIKey: VGZCKFBEIVMSCP-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 424.53, ALogP 3.75, HBA 7, HBD 0, PSA 67.79, QED 0.64
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)c1c(C)noc1C
InChIKey: MVKGNLZDWGXTOF-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 = 39780 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.31, ALogP 2.86, HBA 6, HBD 0, PSA 78.63, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc2n1
InChIKey: QBQHUVDMGOWVFY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.43, ALogP 2.68, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)NN=C2CCCCCC2)s1
InChIKey: WJZRVQZFGFZPNL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 250.37, ALogP 3.5, HBA 3, HBD 1, PSA 41.46, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: AEJAVXGKESTPNP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.33, ALogP 1.27, HBA 6, HBD 0, PSA 102.22, QED 0.59
Compound (SMILES): CCc1c(C)sc(NC(=O)c2cc(-c3ccc(O)cc3)on2)c1C#N
InChIKey: VNZYJCFZEDJXBR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 353.4, ALogP 4.1, HBA 6, HBD 2, PSA 99.15, QED 0.74
Compound (SMILES): CCN1CCN(CCCCSc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: JHYUZZZAWXFKMX-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 278.46, ALogP 3.2, HBA 3, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): CCOc1ccc(/C=C2\NC(=S)NC2=O)cc1
InChIKey: RITUOSPVHZGHDM-YFHOEESVSA-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 248.31, ALogP 1.43, HBA 3, HBD 2, PSA 50.36, QED 0.63
Compound (SMILES): CCc1csc(CCNC(=O)C2CCC(=O)N(CCOC)C2)n1
InChIKey: RZDOLKAYNNJUEZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.46, ALogP 1.25, HBA 5, HBD 1, PSA 71.53, QED 0.77
Compound (SMILES): CC1CCCC(NC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)C[S+]3[O-])C1C
InChIKey: WQUZYPVODOEGGI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.57, ALogP 3.9, HBA 3, HBD 1, PSA 72.47, QED 0.76
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1ccc2c(c1)OC(CCCN1CCCCC1)c1ccccc1S2
InChIKey: VTPQQSZFULHJRW-BTJKTKAUSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.5, ALogP 5.54, HBA 3, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(OCc2cnc(Cl)s2)cc1
InChIKey: RXFLNGHIVSQCIL-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 281.81, ALogP 4.67, HBA 3, HBD 0, PSA 22.12, QED 0.82
Compound (SMILES): CCC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)NC(=O)NC2=O)O1
InChIKey: GAGYVANRLKJATI-LCYFTJDESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.36, ALogP 2.38, HBA 5, HBD 2, PSA 93.73, QED 0.64
Compound (SMILES): Cc1cc2c(N=NC(=O)CCc3ccccc3)c(O)[nH]c2cc1Br
InChIKey: JWZYSSSDMRNIRZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.25, ALogP 5.19, HBA 3, HBD 2, PSA 77.81, QED 0.61
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)C1CCCN(S(=O)(=O)c2c[nH]cn2)C1
InChIKey: ZRMHOMRKKWZJLZ-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 424.53, ALogP 2.72, HBA 4, HBD 2, PSA 95.16, QED 0.64
Compound (SMILES): COCCNC(=O)C(c1ccc(Cl)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1
InChIKey: WPBCHPRIOAYXKQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 482.99, ALogP 2.49, HBA 7, HBD 2, PSA 109.86, QED 0.42
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)CNC(=O)c1ccc(OC)c(OC)c1
InChIKey: HWIHUXVFBQESSZ-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 402.4, ALogP 1.62, HBA 7, HBD 2, PSA 112.19, QED 0.61
Compound (SMILES): COCCNC(=O)C(c1ccccc1F)N(C(=O)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2
InChIKey: IOVMLXIGSCGQEE-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 32068 nM (pChEMBL 4.489999771118164)
Descriptors: MW 499.54, ALogP 2.49, HBA 6, HBD 2, PSA 106.2, QED 0.43
Compound (SMILES): COC(=O)c1cc(NC(=O)CN(C)Cc2ccccc2)cc(C(=O)OC)c1
InChIKey: XJRQWHGROXTQPM-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 370.41, ALogP 2.33, HBA 6, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)CCC(=O)Nc2cc(OC)c(NC(=O)c3cccs3)cc2OC)cc1
InChIKey: IRBMNEUNSZPBPJ-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 483.55, ALogP 4.38, HBA 7, HBD 3, PSA 114.99, QED 0.39
Compound (SMILES): Cc1c(C(=O)C(=O)N2CCC3(CC2)OCCO3)c2ccccc2n1C
InChIKey: JFASHVWCXDLLLJ-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 342.4, ALogP 2.03, HBA 5, HBD 0, PSA 60.77, QED 0.62
Compound (SMILES): O=C1COc2ccc(OCc3ccc(F)cc3)cc21
InChIKey: LJGKZIOGYZEMQL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 258.25, ALogP 2.98, HBA 3, HBD 0, PSA 35.53, QED 0.85
Compound (SMILES): Cc1cccc(/C=C/c2nc(O)c3ccccc3n2)c1
InChIKey: BLVJYZMMPDHHHO-MDZDMXLPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 262.31, ALogP 3.81, HBA 3, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2nc(C)cc(C)n2)cc1OC
InChIKey: HDMHDKFBAYGUHV-SOFGYWHQSA-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 313.36, ALogP 2.76, HBA 5, HBD 1, PSA 73.34, QED 0.86
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)NCC1CCCO1
InChIKey: OWIAXRDCYXHLGB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 316.36, ALogP 1.36, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): COc1ccc2oc(C(=O)NCCN3CCOCC3)c(C)c2c1OC
InChIKey: JSBAGKOICGFZKJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 348.4, ALogP 1.82, HBA 6, HBD 1, PSA 73.17, QED 0.86
Compound (SMILES): CC1CCCC(C)N1C(=O)CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIKey: WYZXEPZTJKORNT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.57, ALogP 3.86, HBA 5, HBD 0, PSA 39.68, QED 0.76
Compound (SMILES): COc1ccc(-c2cc(-c3cc(OC)ccc3O)[nH]n2)cc1
InChIKey: RZODUFKQXLUCTQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 296.33, ALogP 3.47, HBA 4, HBD 2, PSA 67.37, QED 0.77
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)Cn3c(=O)[nH]c4ccsc4c3=O)CC2)c1
InChIKey: OICOPFIWSNAQND-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 398.49, ALogP 1.72, HBA 6, HBD 1, PSA 78.41, QED 0.73
Compound (SMILES): O=C(NC(=S)N1CCc2ccccc21)c1ccccc1Cl
InChIKey: UJADFMZHGNZIGS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 316.81, ALogP 3.42, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CCOc1cc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)cc(Br)c1OC
InChIKey: LXEJCXAYIYVSJQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.39, ALogP 4.14, HBA 5, HBD 1, PSA 54.04, QED 0.67
Compound (SMILES): COc1ccc(C2=C(C=C(C#N)C#N)C(c3ccccc3C)c3ccccc3O2)cc1OC
InChIKey: NAZFWSLMQRWJOA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 434.5, ALogP 5.92, HBA 5, HBD 0, PSA 75.27, QED 0.47
Compound (SMILES): COc1ccc(CCn2c(=N)c(C(=O)NCCN3CCOCC3)cc3c(=O)n4ccccc4nc32)cc1
InChIKey: WDBHAHBJUJZYNR-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  35760 nM (pChEMBL 4.447000026702881)
Descriptors: MW 502.58, ALogP 1.44, HBA 9, HBD 2, PSA 113.95, QED 0.35
Compound (SMILES): Cc1cc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)no1
InChIKey: USDCEKIIPLSGMH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.5, ALogP 2.73, HBA 7, HBD 1, PSA 118.81, QED 0.66
Compound (SMILES): COc1ccc(CC2(C)OC(c3ccncc3)=NN2C(C)=O)cc1
InChIKey: HROQBFAOTBDFQN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.37, ALogP 2.59, HBA 5, HBD 0, PSA 64.02, QED 0.87
Compound (SMILES): O=C(NCc1cccnc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: MSZGQKMHHJNXOZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.36, ALogP 1.76, HBA 6, HBD 1, PSA 97.6, QED 0.66
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CN(Cc3nnnn3C3CCCCC3)CC3CCCO3)cc12
InChIKey: PNVUPSJQVJOYGR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 450.59, ALogP 4.23, HBA 8, HBD 1, PSA 89.19, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC
InChIKey: XFZKEEYJKWWNFO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 328.32, ALogP 2.29, HBA 5, HBD 2, PSA 85.89, QED 0.9
Compound (SMILES): CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: NRHZWEIOWPCRBP-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  421.3 nM (pChEMBL 6.375)
Descriptors: MW 388.86, ALogP 3.64, HBA 5, HBD 1, PSA 78.72, QED 0.62
Compound (SMILES): Cc1cc(SC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc12
InChIKey: RJKGBXJWFMTDPX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.46, ALogP 4.2, HBA 4, HBD 2, PSA 71.09, QED 0.45
Compound (SMILES): COc1ccc2nc3c(O)n(CCN4CCOCC4)cnc-3c2c1
InChIKey: JQEYIGBJBJNTJR-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 328.37, ALogP 1.58, HBA 7, HBD 1, PSA 72.64, QED 0.78
Compound (SMILES): O=C(NC1CCCC1)c1sc(=S)n2c1[nH]c(=O)c1ccccc12
InChIKey: NUKSLNMWIXAEOB-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 345.45, ALogP 3.24, HBA 5, HBD 2, PSA 66.37, QED 0.7
Compound (SMILES): Br.O=C(CN1C2=NCCN2c2ccccc21)c1ccc(Br)cc1
InChIKey: PFQJYBRTHOCHNW-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.22, ALogP 3.33, HBA 4, HBD 0, PSA 35.91, QED 0.79
Compound (SMILES): NC(=O)NC(=O)COC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: CKOJOXXZBYCOIL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.35, ALogP 1.33, HBA 4, HBD 2, PSA 98.49, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1C
InChIKey: BEWYSTLKPYIABT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.4, ALogP 2.23, HBA 6, HBD 1, PSA 90.93, QED 0.61
Compound (SMILES): Cn1nc(-c2ccccc2)c(-c2nc(-c3ccc(Cl)cc3)no2)c1Cl
InChIKey: PJDSHYQTGJJMDC-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 371.23, ALogP 5.11, HBA 5, HBD 0, PSA 56.74, QED 0.5
Compound (SMILES): COc1ccccc1OCCN(C#N)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: NCLNBCDHPDYSBL-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 357.42, ALogP 1.38, HBA 9, HBD 0, PSA 90.64, QED 0.51
Compound (SMILES): COC(=O)C(C#N)C(c1cccnc1)c1c(C)n[nH]c1O
InChIKey: GNECYJJIQOMFRE-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 286.29, ALogP 1.26, HBA 6, HBD 2, PSA 111.89, QED 0.82
Compound (SMILES): C=CCn1c(S)nnc1Cc1c[nH]c2ccccc12
InChIKey: YRHWQGUVHXQONU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.36, ALogP 2.82, HBA 4, HBD 2, PSA 46.5, QED 0.57
Compound (SMILES): O=C(NNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)c1cccc(C(F)(F)F)c1
InChIKey: ZNKLSHMHPPETEW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 504.31, ALogP 4.66, HBA 4, HBD 2, PSA 76.66, QED 0.44
Compound (SMILES): Cn1c(=O)cc(N2CCc3ccccc32)[nH]c1=O
InChIKey: AWUCBXRQKDGEAR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 243.27, ALogP 0.77, HBA 4, HBD 1, PSA 58.1, QED 0.8
Compound (SMILES): CCCOc1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1
InChIKey: ARMQBGXTYQKAJS-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 339.4, ALogP 3.24, HBA 4, HBD 3, PSA 79.46, QED 0.75
Compound (SMILES): O=C(NN1C(=O)/C(=C/c2cccs2)SC1=S)c1ccncc1
InChIKey: MSDKZEQZFTXKHY-FLIBITNWSA-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 347.45, ALogP 2.69, HBA 6, HBD 1, PSA 62.3, QED 0.68
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1sc(=S)n(C)c1N
InChIKey: BGIZQPMUHKCJQO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase BAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92560
Assay: PUBCHEM_BIOASSAY: BAP1 Enzyme inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 436 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.4, ALogP 2.44, HBA 7, HBD 2, PSA 86.35, QED 0.67
Compound (SMILES): CN(C(=O)c1ccncc1)c1nnc(-c2ccccn2)s1
InChIKey: LWJNSXYNRWFDCV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.34, ALogP 2.27, HBA 6, HBD 0, PSA 71.87, QED 0.74
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2SC[C@@H](C(=O)NCC(N)=O)NC1=O
InChIKey: XGUBYALVXWGZAS-JYJNAYRXSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 707.5, ALogP -1.03, HBA 10, HBD 7, PSA 265.95, QED 0.06
Compound (SMILES): CCOC(=O)C1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)CC1
InChIKey: QSUCXMKUDSZKBI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 467.57, ALogP 3.03, HBA 6, HBD 0, PSA 88.92, QED 0.37
Compound (SMILES): CCCc1cc(C(=O)NCc2ccc(OC)cc2)no1
InChIKey: KDCKARIFPKDUFZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.32, ALogP 2.57, HBA 4, HBD 1, PSA 64.36, QED 0.88
Compound (SMILES): CCOC(=O)c1c(NC(=O)/C(=C(\[S-])Nc2ccc(C(C)=O)cc2)[n+]2ccccc2)sc(C(=O)N(CC)CC)c1C
InChIKey: ANVAGNYOTZNCOB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 580.73, ALogP 4.63, HBA 8, HBD 2, PSA 108.69, QED 0.11
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2ccno2)c(F)c1
InChIKey: ZVYBHOAXOOXKAC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.42, ALogP 1.17, HBA 6, HBD 1, PSA 87.91, QED 0.76
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(N=C(S)N3CCCCC3C)cc12
InChIKey: POSFNCTYWHGORE-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.55, ALogP 4.17, HBA 4, HBD 1, PSA 40.96, QED 0.48