lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2sc(-n3cccc3)nc2C)CC1
InChIKey: PKOJTGRMWDICTO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.46, ALogP 2.59, HBA 6, HBD 1, PSA 76.46, QED 0.91
Compound (SMILES): COc1ccc(NC(C)=O)cc1NC(=O)c1ccc2ccccc2c1
InChIKey: CMMIMCMSBLDOEE-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 334.38, ALogP 4.06, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): CC(=O)c1ccc(NC(S)=NC(C)c2ccc(Cl)cc2Cl)cc1
InChIKey: VHTNZIIBDZALGY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.3, ALogP 5.65, HBA 2, HBD 2, PSA 41.46, QED 0.32
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)NCc2ccccc2)cc1
InChIKey: SASHPCHLQOUFBG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.46, ALogP 1.12, HBA 6, HBD 2, PSA 121.88, QED 0.65
Compound (SMILES): COc1ccc2nc3sc(C(=O)NCc4cccs4)c(N)c3cc2c1
InChIKey: KCYPFRNXTZDPBX-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 369.47, ALogP 4.03, HBA 6, HBD 2, PSA 77.24, QED 0.57
Compound (SMILES): Cc1ccccc1N=C(S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1cccnc1
InChIKey: HNIVZYLTEQGTML-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.57, ALogP 5.98, HBA 2, HBD 2, PSA 44.28, QED 0.22
Compound (SMILES): CCOC(=O)c1cc(NC(=O)Nc2nc3ccccc3s2)c(C)nc1C
InChIKey: OYURMRFZJJNSMX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 370.43, ALogP 4.13, HBA 6, HBD 2, PSA 93.21, QED 0.67
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCN(c3ccccc3C)CC2)ccc1F
InChIKey: QIWDQMBIKITZAJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.44, ALogP 2.95, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): C=CCOc1cccc(C2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1
InChIKey: LWFOGUPIRQGHOX-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 462.55, ALogP 3.47, HBA 6, HBD 1, PSA 79.31, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cccc(-n2cnnn2)c1
InChIKey: HIKRKFWWIFACIF-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  32900 nM (pChEMBL 4.482999801635742)
Descriptors: MW 344.17, ALogP 2.68, HBA 5, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): COc1cccc(/C=C2\CC(C)Cc3c2nc2ccccc2c3C(=O)O)c1OC
InChIKey: FBYDLGAYDZRFSK-DTQAZKPQSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 389.45, ALogP 5.07, HBA 4, HBD 1, PSA 68.65, QED 0.67
Compound (SMILES): C=CCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccncc1
InChIKey: ZSGVVRFFQPMASY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 343.46, ALogP 2.63, HBA 6, HBD 0, PSA 63.91, QED 0.6
Compound (SMILES): CC(=O)NC(Cc1c[nH]cn1)C(=O)O
InChIKey: KBOJOGQFRVVWBH-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 197.19, ALogP -0.46, HBA 3, HBD 3, PSA 95.08, QED 0.61
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)C1C2CCC(O2)C1C(=O)O
InChIKey: ZGVJDVGMFDKWHA-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 403.87, ALogP 3.02, HBA 5, HBD 2, PSA 93.45, QED 0.8
Compound (SMILES): COc1ccc(-n2c(SCC(N)=O)nc3sc4c(c3c2=O)CCN(C)C4)cc1
InChIKey: YZVYYZUEYZGQOE-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 416.53, ALogP 2.02, HBA 8, HBD 1, PSA 90.45, QED 0.51
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(C(=O)n3ncc(C#N)c3N)c2)c(C)c1
InChIKey: FFTYGVPFUZIDMI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.44, ALogP 2.44, HBA 7, HBD 2, PSA 130.87, QED 0.7
Compound (SMILES): COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCOCC3)o2)cc1
InChIKey: OACXPMWOADANSO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 392.44, ALogP 0.96, HBA 8, HBD 1, PSA 106.79, QED 0.69
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)NC(c1ccccc1)c1ccccc1
InChIKey: BKLCNEOCNDPXIQ-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 386.37, ALogP 3.77, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): NNc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3
InChIKey: XKSGUVWFVCCNMI-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 312.4, ALogP 2.61, HBA 6, HBD 2, PSA 72.94, QED 0.56
Compound (SMILES): Cc1ccccc1NC(=O)C1C2C=CC(C3CC23)C1C(=O)O
InChIKey: HQGWLWWXSRABAP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 297.35, ALogP 2.7, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2nc3ccccc3nc21
InChIKey: ITLQHTRSORSTDK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.43, ALogP 4.08, HBA 7, HBD 0, PSA 71.29, QED 0.5
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: FRJLHBHWLVCZBM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.48, ALogP 2.62, HBA 4, HBD 0, PSA 70.83, QED 0.8
Compound (SMILES): Cc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4ccc(S(=O)(=O)N(C)C)cc4)C3)n2)o1
InChIKey: ADOYZNXTCFFSDX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.57, ALogP 2.46, HBA 8, HBD 0, PSA 126.82, QED 0.53
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2S(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: RFSYFPVBKHLXNY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.53, ALogP 4.55, HBA 5, HBD 0, PSA 68.2, QED 0.57
Compound (SMILES): CC12COC3(C(N)=O)CC1CCC32C
InChIKey: IEKXOKKGACYOKS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 195.26, ALogP 1.07, HBA 2, HBD 1, PSA 52.32, QED 0.68
Compound (SMILES): Cl.NC(CC(=O)O)c1ccc(F)cc1
InChIKey: WYDDUVABUITTBX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 183.18, ALogP 1.3, HBA 2, HBD 2, PSA 63.32, QED 0.74
Compound (SMILES): O=C1OCc2cc(NC(=O)C3COc4ccccc4O3)ccc21
InChIKey: HOVLAKHAVDCMKT-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 311.29, ALogP 2.14, HBA 5, HBD 1, PSA 73.86, QED 0.86
Compound (SMILES): C=CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(F)cc2)s1
InChIKey: ZRILRESCEUGNLA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.48, ALogP 4.33, HBA 8, HBD 1, PSA 96.53, QED 0.25
Compound (SMILES): Nc1c(C(=O)Nc2nc3ccccc3s2)sc2nc(-c3cccs3)ccc12
InChIKey: WVHBEUUJHVJCPR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.53, ALogP 5.47, HBA 7, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): CCCc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1
InChIKey: IKNWKOSHHOXPEO-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 278.31, ALogP 2.71, HBA 6, HBD 0, PSA 66.61, QED 0.81
Compound (SMILES): CC(CCc1ccco1)NC(=O)CCc1nnc2ccc(NCc3ccccc3Cl)nn12
InChIKey: MDIJRBIZLFDPMO-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  39839 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.95, ALogP 4.05, HBA 7, HBD 2, PSA 97.35, QED 0.38
Compound (SMILES): OCc1ccc[n+](/C(C([S-])=Nc2ccc(SC(F)F)cc2)=C(/O)c2ccc(Cl)s2)c1
InChIKey: MDUSXQARXGNTKD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 485, ALogP 5.66, HBA 6, HBD 2, PSA 56.7, QED 0.11
Compound (SMILES): CC(C)CCN1CC(=O)C(c2nc3ccccc3[nH]2)=C1N
InChIKey: XQAPXKNNJABGDR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.36, ALogP 2.12, HBA 4, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): Cc1cccn2c(=O)c(C=O)c(Sc3ncccn3)nc12
InChIKey: GRRNTOBUPVRLBB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.33, ALogP 1.76, HBA 7, HBD 0, PSA 77.22, QED 0.42
Compound (SMILES): CCc1ccccc1N1C(=O)CC(N2CCc3ccccc32)C1=O
InChIKey: NDMDOKGXTXLLFZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 4432.7 nM (pChEMBL 5.349999904632568)
Descriptors: MW 320.39, ALogP 2.94, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): Cc1ccccc1NC(=O)c1cccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)c1
InChIKey: WDKVYAQXYKUSQQ-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 412.42, ALogP 3.92, HBA 6, HBD 1, PSA 115.61, QED 0.37
Compound (SMILES): CCn1c(=O)c2c(=O)cc(O)oc2c2ccccc21
InChIKey: PLZXRYWAZMOZCA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 257.25, ALogP 1.83, HBA 5, HBD 1, PSA 72.44, QED 0.67
Compound (SMILES): COc1cccc(OC)c1OCc1cc(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)c(C)cc1C
InChIKey: GJHJTVOQFVWSJP-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 494.6, ALogP 5.49, HBA 7, HBD 1, PSA 125.08, QED 0.56
Compound (SMILES): COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)c1ccccc1Cl
InChIKey: PDTQRUGXWZXSGX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 408.91, ALogP 3.78, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): O=C(CSc1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCO2
InChIKey: NPZVYNKUJYWIKG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 345.38, ALogP 2.92, HBA 6, HBD 1, PSA 66.02, QED 0.86
Compound (SMILES): O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C\NCc1ccc2c(c1)OCO2
InChIKey: VMQCDHZIZSZRRG-WJDWOHSUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.39, ALogP 1.85, HBA 6, HBD 2, PSA 96.97, QED 0.56
Compound (SMILES): COc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1
InChIKey: AMZYQLHSUBPOAY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 427.48, ALogP 2.63, HBA 6, HBD 0, PSA 93.89, QED 0.58
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)C2c2ccc(N(C)C)cc2)cc1
InChIKey: RVUCVSQYHYLLMA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 479.58, ALogP 3.06, HBA 7, HBD 1, PSA 82.55, QED 0.55
Compound (SMILES): COC(=O)/C(=C/c1ccco1)NC(=O)c1ccco1
InChIKey: BYESIPIWRHJDKR-NTMALXAHSA-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 261.23, ALogP 1.82, HBA 5, HBD 1, PSA 81.68, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)cn1
InChIKey: OTTFKOZQUXEWMZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.35, ALogP 4.13, HBA 4, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)CN2CCCCC2)cc1.O=C(O)C(=O)O
InChIKey: JMKYLEQLNLPHTM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 248.33, ALogP 2.12, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CCC(C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2
InChIKey: RZMWVSKLYKWZJW-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 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 492.6, ALogP 4.08, HBA 6, HBD 1, PSA 93.01, QED 0.54
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)C1c1ccc(Br)cc1
InChIKey: ODJPFBRSDRYYNI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.1, ALogP 4.1, HBA 4, HBD 1, PSA 70.5, QED 0.76
Compound (SMILES): CN1C(=O)C2C(c3ccc(N(C)C)cc3)=NN(Cc3ccccc3)C2C1=O
InChIKey: QXNNOGSBWVQXDF-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 40320 nM (pChEMBL 4.389999866485596)
Descriptors: MW 362.43, ALogP 1.96, HBA 5, HBD 0, PSA 56.22, QED 0.78
Compound (SMILES): Cc1nn2c3ccccc3nc2c2ccccc12
InChIKey: AUJZOGHAURBEIC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 233.27, ALogP 3.34, HBA 3, HBD 0, PSA 30.19, QED 0.47
Compound (SMILES): C1=Nc2cccc3cccc(c23)N1Cc1ccccc1
InChIKey: GBKRMIILRHCQSR-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 258.32, ALogP 4.52, HBA 2, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): CCOC(=O)CN1C(c2ccc(O)cc2)Nc2ccc(Br)cc2C1c1ccccc1
InChIKey: XYXZNHYGHNEXJN-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 467.36, ALogP 5.23, HBA 5, HBD 2, PSA 61.8, QED 0.5
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1csc2ccccc12
InChIKey: WMWQSAAUEXJUOS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 286.33, ALogP 4.68, HBA 2, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): CC(=O)CC(C)(C)Nc1nc2cc([N+](=O)[O-])ccc2o1
InChIKey: IRKCGOLTZZASTC-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 277.28, ALogP 2.91, HBA 6, HBD 1, PSA 98.27, QED 0.67
Compound (SMILES): Cc1ccccc1CSCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O
InChIKey: UCLUUSSNQXKPFC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 375.49, ALogP 2.21, HBA 7, HBD 1, PSA 87.09, QED 0.75
Compound (SMILES): CC(C)OCCCNc1[nH]cnc2c3ccccc3nc1-2
InChIKey: TXRVAENFNVMJNA-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 284.36, ALogP 3.29, HBA 4, HBD 2, PSA 62.83, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1
InChIKey: VFBBWVHYYRJPCK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.85, ALogP 1.16, HBA 5, HBD 3, PSA 143.63, QED 0.66
Compound (SMILES): CCn1c(NC(=O)c2cccs2)c(-c2cccs2)c(=O)c2ccccc21
InChIKey: CORYKGRZMFDBPV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 380.49, ALogP 5.06, HBA 5, HBD 1, PSA 51.1, QED 0.54
Compound (SMILES): COc1cccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)c1
InChIKey: ZWRHJHMRFMXNLP-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 362.45, ALogP 5, HBA 5, HBD 0, PSA 34.06, QED 0.66
Compound (SMILES): CC1CCCCC12NC(=O)N(CC(=O)c1ccc[nH]1)C2=O
InChIKey: HFHOPDATDVPDMB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.33, ALogP 1.7, HBA 3, HBD 2, PSA 82.27, QED 0.66
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1C[S+]([O-])CC(=O)NC1CCCCC1
InChIKey: DBBOIHBRABJWTG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.92, ALogP 4, HBA 4, HBD 1, PSA 78.19, QED 0.75
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1Nc1c2ccccc2nc2ccccc12
InChIKey: PKTDIPACDGKPJY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.36, ALogP 5.05, HBA 5, HBD 1, PSA 77.29, QED 0.32
Compound (SMILES): CCCCN=C(S)NNC(=O)c1ccc(Br)o1
InChIKey: IUTONUKIQOIPTI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 320.21, ALogP 2.36, HBA 3, HBD 3, PSA 66.63, QED 0.26
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: PWAXALXCQOHMEG-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  10900 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 324.38, ALogP 3.69, HBA 3, HBD 0, PSA 63.45, QED 0.64
Compound (SMILES): O=C(NNc1ccc(Cl)cc1)c1cccs1
InChIKey: KMYIMQWOOQCDCX-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 252.73, ALogP 3.16, HBA 3, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)s2)cs1
InChIKey: WPLZAICMDBMUFZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.64, ALogP 4.11, HBA 7, HBD 1, PSA 88.6, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ZYNJOJVYVUUIJR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.39, ALogP 2.29, HBA 5, HBD 2, PSA 101.34, QED 0.46
Compound (SMILES): Cc1ccc2cccc(NC(=O)C(F)(F)F)c2n1
InChIKey: OQPXWXNHOKPRTE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.21, ALogP 3.04, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CN(Cc1ccccc1)C1=CC(=[N+]2CCCCC2)CC(C)(C)C1.[I-]
InChIKey: FJUHTLAKHLWUTJ-UHFFFAOYSA-M
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 311.49, ALogP 4.46, HBA 1, HBD 0, PSA 6.25, QED 0.75
Compound (SMILES): CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccs1
InChIKey: XTDLKZYNBFTMOO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.44, ALogP 3.24, HBA 6, HBD 1, PSA 78.62, QED 0.85
Compound (SMILES): CCC(=O)NC(Nc1sc2c(c1C(=O)OC)CCN(C)C2)(C(F)(F)F)C(F)(F)F
InChIKey: HADXNPZYZDCNFU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.4, ALogP 3.28, HBA 6, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): Cc1nc2c(C)cccn2c1C(=O)c1ccccc1.Cl
InChIKey: DIKGQTCKMBCTLT-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 250.3, ALogP 3.18, HBA 3, HBD 0, PSA 34.37, QED 0.65
Compound (SMILES): O=C(Nc1ccn(-c2ccccc2)n1)c1ccccc1Br
InChIKey: JJASXFHMCRAQQD-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  30155 nM (pChEMBL 4.520999908447266)
Descriptors: MW 342.2, ALogP 3.89, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CC(=O)c1ccc(N=C(S)N(Cc2ccccc2)C(C)C2CC2)cc1
InChIKey: LBGKJBUIWBSGDT-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 23948.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 352.5, ALogP 5.11, HBA 2, HBD 1, PSA 32.67, QED 0.34
Compound (SMILES): CCCCOc1cccc(/C=C(\C#N)C(=O)NC2CC2)c1
InChIKey: LZOGGIQXEFMLKC-GXDHUFHOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.36, ALogP 3.05, HBA 3, HBD 1, PSA 62.12, QED 0.48
Compound (SMILES): Nc1nc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1
InChIKey: QFUODSTYZVGYMC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 297.22, ALogP 2.53, HBA 5, HBD 1, PSA 69.1, QED 0.7
Compound (SMILES): NNC(=O)CN1CCCc2ccccc21
InChIKey: QHIRAJVXKFEPFS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 205.26, ALogP 0.43, HBA 3, HBD 2, PSA 58.36, QED 0.42
Compound (SMILES): OCCN(Cc1ccccc1)Cc1ccccc1Cl
InChIKey: PWIGBWBMATZAJZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.78, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): O=C(CCSc1ccccc1)Nc1ccccc1Br
InChIKey: QNGINKGIODXBQU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 336.25, ALogP 4.57, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)CCc1ccccc1OC
InChIKey: LCHQGEVAFPNENC-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 452.51, ALogP 4.91, HBA 6, HBD 2, PSA 99.03, QED 0.43
Compound (SMILES): COc1cccc2c1-c1c(O)cccc1C2=O
InChIKey: LIMLPOYHNZZCPB-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  37700 nM (pChEMBL 4.423999786376953)
Descriptors: MW 226.23, ALogP 2.61, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CCCCc1c(C)nc2ccc(Br)cc2c1SCCC#N
InChIKey: DXCDMEQEVRYHCJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.32, ALogP 5.65, HBA 3, HBD 0, PSA 36.68, QED 0.49
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccco2)c1
InChIKey: MQEZMMFNHFYFAZ-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 370.86, ALogP 2.89, HBA 4, HBD 1, PSA 79.62, QED 0.81
Compound (SMILES): CC(=O)c1nn(-c2cccc(Br)c2)cc1C(=O)c1cccc2ccccc12
InChIKey: SLENSCXTLFOTAC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.28, ALogP 5.22, HBA 4, HBD 0, PSA 51.96, QED 0.43
Compound (SMILES): Cc1ccc(Oc2ncc(-c3ccc(Cl)cc3)cn2)cc1
InChIKey: MAVKYVLMUUKCSL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 296.76, ALogP 4.9, HBA 3, HBD 0, PSA 35.01, QED 0.69
Compound (SMILES): CSc1ccc(C(=S)N2CCN(CCO)CC2)cc1
InChIKey: YCGDYDCRYIFDDG-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 296.46, ALogP 1.69, HBA 4, HBD 1, PSA 26.71, QED 0.67
Compound (SMILES): Cc1ccc(-c2sc(-c3cccnc3)nc2CC(=O)O)cc1
InChIKey: CRXLLIBBAXYXBQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.38, ALogP 3.81, HBA 4, HBD 1, PSA 63.08, QED 0.8
Compound (SMILES): CCC(NCCN1CCCCC1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: VMAYBPYAOPWODD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 322.41, ALogP 0.78, HBA 5, HBD 1, PSA 72.96, QED 0.6