lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccccc1N1CC(c2nc3ccccc3n2CCOc2ccccc2)CC1=O
InChIKey: MYKYUPZYUSCLKH-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 441.53, ALogP 5.03, HBA 5, HBD 0, PSA 56.59, QED 0.38
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(C)cc2)nc2nc(SC)nc(O)c12
InChIKey: RRYWVMDJPIAOJK-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 355.42, ALogP 3.6, HBA 7, HBD 1, PSA 85.2, QED 0.43
Compound (SMILES): Cc1ccccc1NC(=O)Cc1nc(COC(=O)C(NC(=O)c2ccccc2C)C(C)C)cs1
InChIKey: YJPCJGWGWUHZTQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 479.6, ALogP 4.44, HBA 6, HBD 2, PSA 97.39, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3ccc(C)cc3)CC2)cc1
InChIKey: CBGQJPNBESKLTF-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 403.5, ALogP 2.98, HBA 4, HBD 2, PSA 87.74, QED 0.8
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccccc3)n2)cc1
InChIKey: UEZTYAHOVXOBEC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.5, ALogP 4.68, HBA 9, HBD 0, PSA 91.75, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)OC2CCOC2=O)cc1
InChIKey: FXHQSACKEFQWDT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 313.33, ALogP 0.13, HBA 6, HBD 1, PSA 98.77, QED 0.78
Compound (SMILES): CCc1ccc2[nH]c(O)c(N=NC3=NC(=O)CS3)c2c1
InChIKey: YVNAJGWKCNICPF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.33, ALogP 3.15, HBA 5, HBD 2, PSA 90.17, QED 0.83
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl
InChIKey: BTITWGOHOTZOQT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 507.06, ALogP 2.3, HBA 6, HBD 1, PSA 82.19, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(c3nc(C)cc(C)n3)C2)cc1
InChIKey: ILFJOLQIRVKURQ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 340.43, ALogP 2.96, HBA 5, HBD 1, PSA 67.35, QED 0.93
Compound (SMILES): CCN1C(NCCc2cccs2)=N[C@@H](CCc2ccccc2)[C@H](C(=O)NCCc2cccs2)[C@H]1C
InChIKey: WRBUALMHLDYRSS-QGUKFAFCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 508.76, ALogP 5, HBA 6, HBD 2, PSA 56.73, QED 0.38
Compound (SMILES): CSc1nnc(-c2cnccn2)n1Cc1ccccc1
InChIKey: YTQMSHGZQQCTLV-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 283.36, ALogP 2.51, HBA 6, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): Cc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1[N+](=O)[O-]
InChIKey: FUMNLCOHMGSPJE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.33, ALogP 2.6, HBA 4, HBD 0, PSA 80.52, QED 0.36
Compound (SMILES): Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)NNS(=O)(=O)c1ccccc1
InChIKey: VPYZGZNFLCPOKS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.54, ALogP 1.88, HBA 7, HBD 3, PSA 134.33, QED 0.47
Compound (SMILES): CNC(=O)c1ccccc1[S+]([O-])c1ccccc1C#N
InChIKey: UDBPAUXJOZLTKP-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 284.34, ALogP 2.08, HBA 3, HBD 1, PSA 75.95, QED 0.88
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(/C=C/c2ccccc2)N2C(=O)CCSC2=N1
InChIKey: RDWJTHCUDAZDME-OUKQBFOZSA-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 418.52, ALogP 4.42, HBA 5, HBD 0, PSA 58.97, QED 0.67
Compound (SMILES): COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CCC(=O)Nc1cc(C)on1
InChIKey: QKINVQLPTQPRPB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 428.49, ALogP 2.8, HBA 6, HBD 2, PSA 113.77, QED 0.63
Compound (SMILES): COc1ccccc1CNC(=O)C[n+]1ccccc1.[Cl-]
InChIKey: UYMYHIMTFNHCAN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.31, ALogP 1.3, HBA 2, HBD 1, PSA 42.21, QED 0.82
Compound (SMILES): C=C(C)CN(CC)C(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1
InChIKey: MIBWVZPOUSWRMI-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.47, ALogP 3.69, HBA 4, HBD 1, PSA 75.02, QED 0.59
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: FOIKHBZAAIWJKX-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 443.53, ALogP 3.83, HBA 6, HBD 1, PSA 101.74, QED 0.57
Compound (SMILES): CC1CCc2c(nc3ncnn3c2NCCc2ccccc2F)C1
InChIKey: BLQTVYRFEYBFMO-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 325.39, ALogP 3.04, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): Cc1ccc(-n2ncc3c(NCCCc4ccccc4)ncnc32)cc1C
InChIKey: YQDOSTGPFXMHJX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 357.46, ALogP 4.48, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3cccs3)cc2)CC1
InChIKey: RDESGHCWCBCERU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 301.42, ALogP 2.75, HBA 4, HBD 1, PSA 35.58, QED 0.95
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1C
InChIKey: CKKIENQBJWELKK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 310.4, ALogP 2.95, HBA 4, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): COc1ccccc1OCCCOc1ccc([N+](=O)[O-])cc1Cl
InChIKey: JNAVDENGXQNECA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 337.76, ALogP 4.1, HBA 5, HBD 0, PSA 70.83, QED 0.41
Compound (SMILES): O=C(NCCCn1ccnc1)C(=O)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: UTYICVHJAHOQHK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 468.53, ALogP 1.8, HBA 7, HBD 2, PSA 95.64, QED 0.37
Compound (SMILES): COc1ccccc1CNC(=O)c1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc12
InChIKey: TWLUTHNOGHJNOM-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 474.57, ALogP 2.83, HBA 8, HBD 2, PSA 107.53, QED 0.4
Compound (SMILES): O=c1c(S(=O)(=O)c2ccccc2)cn(Cc2ccc(F)cc2)c2cc(N3CCOCC3)c(F)cc12
InChIKey: GNZDBNKWPFQQCR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 496.54, ALogP 4, HBA 6, HBD 0, PSA 68.61, QED 0.42
Compound (SMILES): CC(C)c1ccc(NC(=O)c2sccc2-n2cccc2)cc1
InChIKey: DNJTUHNORWLHBQ-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 310.42, ALogP 4.91, HBA 3, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): CCCCNc1c(-c2ccc(-c3cccc(Cl)c3)cc2)nc2ccccn12.O=C(O)C(F)(F)F
InChIKey: FOTOWCIHSPZMDZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.9, ALogP 6.53, HBA 3, HBD 1, PSA 29.33, QED 0.39
Compound (SMILES): CC/C(NCc1cccnc1)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: ZZTGNNZVIKVYFP-WUKNDPDISA-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 364.4, ALogP 2.11, HBA 5, HBD 2, PSA 91.4, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)C2COc3ccccc3O2)n1
InChIKey: IJUZBFTYCOTAGJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.29, ALogP 2.17, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): Cc1ccc(C)n1-n1c(C)nc2scc(-c3cccs3)c2c1=O
InChIKey: HDJWKLBSKCRFGX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.46, ALogP 4.22, HBA 6, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): CCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1
InChIKey: AXEUGPWKZYBBST-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.41, ALogP 2.42, HBA 7, HBD 0, PSA 88.34, QED 0.58
Compound (SMILES): N#CC1=C(N)N(c2ccccc2C#N)C2=C(C(=O)CCC2)C1c1ccsc1
InChIKey: BIGUCKFIBBSIFQ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 372.45, ALogP 3.92, HBA 6, HBD 1, PSA 93.91, QED 0.86
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC
InChIKey: TYZQXUXJOMQTEB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.4, ALogP 2.46, HBA 5, HBD 2, PSA 93.73, QED 0.83
Compound (SMILES): CC(=O)c1cccc(OCC(O)CNCC2COc3ccccc3O2)c1.O=C(O)C(=O)O
InChIKey: RLWBKZWEGNCQEQ-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 357.41, ALogP 2.06, HBA 6, HBD 2, PSA 77.02, QED 0.7
Compound (SMILES): CC1(C)CN=C(Nc2ccccc2C(F)(F)F)S1
InChIKey: BLEMUMZLWRYTAH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.31, ALogP 4, HBA 3, HBD 1, PSA 24.39, QED 0.84
Compound (SMILES): CNc1nc(-c2c(C)noc2C)nc2ccccc12
InChIKey: CMHQQCUXPLMIIQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.29, ALogP 2.94, HBA 5, HBD 1, PSA 63.84, QED 0.76
Compound (SMILES): CSc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1
InChIKey: DBKMWWQREFCJMQ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 368.46, ALogP 2.81, HBA 4, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): COc1cccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C)c(C)c2)c1OC
InChIKey: UAHSALGMHJDZMW-FYWRMAATSA-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 412.49, ALogP 5.19, HBA 5, HBD 0, PSA 53.35, QED 0.45
Compound (SMILES): Cc1ccc(-c2nnc(SCCOc3ccccc3)o2)cc1
InChIKey: WOCRINAKVPKRQV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.39, ALogP 4.22, HBA 5, HBD 0, PSA 48.15, QED 0.5
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1.[Cl-]
InChIKey: FVJHXVPGEKBRDD-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 396.85, ALogP 4.07, HBA 3, HBD 1, PSA 76.12, QED 0.39
Compound (SMILES): O=C(Nc1nccs1)c1ccc(COc2ccccc2Cl)o1
InChIKey: MXJRBSHPGJZFBQ-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 334.78, ALogP 4.22, HBA 5, HBD 1, PSA 64.36, QED 0.76
Compound (SMILES): Cc1cc(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c(C(=O)c2ccccc2)cc1Cl
InChIKey: TYHCIJKGSLTRDR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 510.93, ALogP 6.3, HBA 8, HBD 1, PSA 127.85, QED 0.21
Compound (SMILES): c1cnc2ccc(C(c3nnnn3C3CCCC3)N3CCN4CCCC4C3)cc2c1
InChIKey: JBCMRQFLVJQMFH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.53, ALogP 3.21, HBA 7, HBD 0, PSA 62.97, QED 0.67
Compound (SMILES): C#CCSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N
InChIKey: XDAFUBHJZCUZNA-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 318.32, ALogP 4.36, HBA 3, HBD 0, PSA 36.68, QED 0.62
Compound (SMILES): O=C(NC1CCN(C(=O)c2cccs2)CC1)c1ccccc1
InChIKey: OTMSJQQBVFVSCN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.41, ALogP 2.78, HBA 3, HBD 1, PSA 49.41, QED 0.95
Compound (SMILES): Br.Cn1c(=N)n(CC(=O)c2ccc(F)cc2)c2ccccc21
InChIKey: QZSMOUNFTFTJOO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 283.31, ALogP 2.48, HBA 4, HBD 1, PSA 50.78, QED 0.74
Compound (SMILES): NNc1nc(N)c2c(n1)-c1ccccc1CC21CCCC1
InChIKey: HETNULADYNEXJW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 281.36, ALogP 2.38, HBA 5, HBD 3, PSA 89.85, QED 0.55
Compound (SMILES): CC(C)C1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1=O
InChIKey: VYZGYTFGJHUTJT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.94, ALogP 3.9, HBA 7, HBD 0, PSA 79.4, QED 0.6
Compound (SMILES): COc1ccc(NC(=S)N2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: FLGJWXLAVXGUGC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 355.46, ALogP 2.85, HBA 3, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): FC(F)(F)c1nc(-c2cccnc2)ncc1-c1nnnn1-c1ccccc1
InChIKey: NERUVBRBFXAXAL-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.31, ALogP 3.2, HBA 7, HBD 0, PSA 82.27, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1
InChIKey: MNEYADMUHWYUDT-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 372.49, ALogP 3.81, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): COC(=O)CSC1=NP(=S)(SCC(=O)OC)N2CCCC2=C1C#N
InChIKey: JFKDOYIPVZAYFW-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 405.46, ALogP 2.31, HBA 8, HBD 0, PSA 91.99, QED 0.5
Compound (SMILES): CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1
InChIKey: UIULJVGMQCHPNS-DHDCSXOGSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 417.26, ALogP 3.08, HBA 4, HBD 2, PSA 76.66, QED 0.73
Compound (SMILES): CC1CC(C)CN(C(=O)COC(=O)CCc2nc(O)c3ccccc3n2)C1
InChIKey: GJFKBBWRFAARTD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.44, ALogP 2.32, HBA 6, HBD 1, PSA 92.62, QED 0.81
Compound (SMILES): CCc1c(C)sc(NC(=O)C2CCCO2)c1C#N
InChIKey: LMLNXBLUAMUFNZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.35, ALogP 2.61, HBA 4, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): Cc1nc(N)sc1C(=O)OCC(C)C
InChIKey: QAIORICWWKEVHM-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 214.29, ALogP 1.85, HBA 5, HBD 1, PSA 65.21, QED 0.78
Compound (SMILES): N#Cc1nc(COc2ccccc2F)oc1N1CCCCCC1
InChIKey: LFHFGDBWULBCLF-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 315.35, ALogP 3.64, HBA 5, HBD 0, PSA 62.29, QED 0.86
Compound (SMILES): CCN(CCNC(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C)c1ccccc1
InChIKey: XJQZTSTVBAKKPI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.58, ALogP 3.22, HBA 7, HBD 1, PSA 101.74, QED 0.46
Compound (SMILES): COc1ccccc1NC(=O)C(=O)Nc1ccccn1
InChIKey: YVBPBKAVNCZJPD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 271.28, ALogP 1.67, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1ccco1)C2=O
InChIKey: KCJLWGAOJIQURZ-PDGQHHTCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 373.41, ALogP 2.7, HBA 7, HBD 1, PSA 81.37, QED 0.68
Compound (SMILES): O=C(NCCN1CCOCC1)c1cc2ccccc2oc1=O
InChIKey: PNUUMNMNQPEBBR-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 302.33, ALogP 0.85, HBA 5, HBD 1, PSA 71.78, QED 0.85
Compound (SMILES): O=C(O)C(F)(F)C(NCc1ccccc1)c1ccccc1
InChIKey: IQOOVWKNDOJFNN-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 291.3, ALogP 3.24, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)C(N1CCCC1=O)CC(c1ccco1)N2
InChIKey: NTSCNXBLLONPBI-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 296.37, ALogP 3.81, HBA 3, HBD 1, PSA 45.48, QED 0.92
Compound (SMILES): CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(OC)c(OC)c1
InChIKey: NQEHBXAILJFVIJ-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 418.54, ALogP 3.7, HBA 8, HBD 1, PSA 78.27, QED 0.53
Compound (SMILES): CCCCc1nc2sc3c(c2c(=O)n1NC(=O)c1ccco1)CC(C)(C)OC3
InChIKey: QZFJIKWTHBZXNU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.49, ALogP 3.63, HBA 7, HBD 1, PSA 86.36, QED 0.71
Compound (SMILES): O=S(=O)(NCc1ccccn1)c1ccccn1
InChIKey: FIMBACCQNCEWEO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 249.3, ALogP 0.96, HBA 4, HBD 1, PSA 71.95, QED 0.88
Compound (SMILES): COC(=O)Cn1cc(C#N)c2ccccc21
InChIKey: KFOOXEPMDGYKQB-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 214.22, ALogP 1.69, HBA 4, HBD 0, PSA 55.02, QED 0.71
Compound (SMILES): CC(=O)Nc1ccccc1OC(C)C(=O)NC(C)c1ccc(F)cc1
InChIKey: WUMWXZBZEAAGLU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 344.39, ALogP 3.43, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CCC/C=C(\CCC)C(NC(=O)c1ccccc1)c1ccccc1
InChIKey: GSDWJGJPENVAPG-QGOAFFKASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.46, ALogP 5.68, HBA 1, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): CCc1ccc(NC(=O)C2CCCCC2C(=O)O)cc1
InChIKey: FJKAEAIWQJOGON-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 12060 nM (pChEMBL 4.920000076293945)
Descriptors: MW 275.35, ALogP 3.08, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(C)cc3)c(NCc3ccco3)s2)cc1
InChIKey: XULGRQVUOKLRQM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.61, ALogP 4.63, HBA 8, HBD 1, PSA 106.34, QED 0.4
Compound (SMILES): COC(=O)CSc1nnc(-c2ccc(S(=O)(=O)NCc3ccccc3Cl)cc2)o1
InChIKey: GNTWJZLJFZWFCH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.93, ALogP 3.13, HBA 8, HBD 1, PSA 111.39, QED 0.41
Compound (SMILES): C=CCc1ccc(OCC(O)CN2CCCCC2C)c(OC)c1.Cl
InChIKey: UBISLTRHTJZHTI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.45, ALogP 3.04, HBA 4, HBD 1, PSA 41.93, QED 0.75
Compound (SMILES): COc1ccc(-n2cc(-c3ccc4c(c3)OCO4)n(CC(=O)Nc3cccc(C)c3C)c2=O)c(OC)c1
InChIKey: DXKYMUBHAFERAG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 501.54, ALogP 4.31, HBA 8, HBD 1, PSA 92.95, QED 0.41
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccsc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21
InChIKey: JEMLLRPHFTXOHV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.62, ALogP 4.22, HBA 6, HBD 1, PSA 80.12, QED 0.41
Compound (SMILES): COc1ccc(C(=O)CCN2CCN(c3ccccc3OC)CC2)cc1.Cl
InChIKey: RNBYCVPDUUQZOF-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 354.45, ALogP 3.1, HBA 5, HBD 0, PSA 42.01, QED 0.71
Compound (SMILES): O=C(Cc1cccc2ccccc12)N1CCCc2ccccc21
InChIKey: QTPVKZIUQHGFBA-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 301.39, ALogP 4.36, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN1CCCC1CNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCCCCC3)cc2c1=O
InChIKey: MSFAYPWXVKTQET-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 488.65, ALogP 2.8, HBA 6, HBD 1, PSA 91.72, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(c3ccccc3Cl)CC2)cn1
InChIKey: DEYUEIBXAJXFEF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 318.76, ALogP 2.97, HBA 5, HBD 0, PSA 62.51, QED 0.64
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)c3c2NC(=O)CC3c2cccc(O)c2)n1
InChIKey: HFOPFKWKJPPBTQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.39, ALogP 2.77, HBA 6, HBD 2, PSA 92.93, QED 0.74
Compound (SMILES): CCCCN1CCC[C@@H]1CNC(=O)c1cc(C#N)c2ccccc2c1OC
InChIKey: IDZASIQMRGPBCQ-QGZVFWFLSA-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 365.48, ALogP 3.71, HBA 4, HBD 1, PSA 65.36, QED 0.81
Compound (SMILES): CC(=O)c1ccc2c(c1)c(C#N)c1ccccc1[n+]2[O-]
InChIKey: KXCIDRGPJGHSRV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.27, ALogP 2.7, HBA 3, HBD 0, PSA 67.8, QED 0.29
Compound (SMILES): Cc1ccc(C)c(NC(=O)C(C)CC2COCCO2)c1
InChIKey: WZSPYEZUZXMTCD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 277.36, ALogP 2.68, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): C/C=C(\C)C(=O)OC(C)(C)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1
InChIKey: HHNCJFKRMZDTHW-WQRDJFRPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.36, ALogP 3.38, HBA 5, HBD 0, PSA 65.74, QED 0.49
Compound (SMILES): Cl.c1ccc(CCn2nnnc2CN2CCN(C3CCCC3)CC2)cc1
InChIKey: WCZCLHLEKSSTQZ-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 340.48, ALogP 1.98, HBA 6, HBD 0, PSA 50.08, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(CN4CCC(C)CC4)c23)cc1Cl
InChIKey: SBGIUSDIIXYEGS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.94, ALogP 5.59, HBA 5, HBD 2, PSA 74.94, QED 0.54