lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCNC(=O)c1ccccc1SC
InChIKey: VVQPNGBUQZGOPZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 237.37, ALogP 3.33, HBA 2, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): O=C1OC2(CCCCC2)CC2=C1[C@H]1O[C@](CCCCN3C(=O)c4ccccc4C3=O)(Cc3ccccc31)O2
InChIKey: XWWXLIWXDHYIRF-SUYBVONHSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 513.59, ALogP 5.4, HBA 6, HBD 0, PSA 82.14, QED 0.3
Compound (SMILES): COc1cc(OC)c(-n2cc(-c3ccc(Cl)cc3)nc2O)cc1Cl
InChIKey: SOTUVEILHWKCDP-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 365.22, ALogP 4.57, HBA 5, HBD 1, PSA 56.51, QED 0.74
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc2c(c1)OCCO2
InChIKey: PWPPOLYVPVKZGX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.93, ALogP 2.06, HBA 6, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): COc1ccccc1NC(=O)Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12
InChIKey: JLDSBZQCYROEBU-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 358.78, ALogP 3.71, HBA 3, HBD 3, PSA 91.42, QED 0.65
Compound (SMILES): O=C(Cn1c(=O)sc2ccccc21)Nc1nc2c(s1)CCCC2
InChIKey: XKJHWGYQEGZTMG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.45, ALogP 3.04, HBA 6, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): CCn1cc(CCC(=O)NCc2ccccc2OC)c2ccccc21
InChIKey: QLCJSGHTNSDRKG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.44, ALogP 3.92, HBA 3, HBD 1, PSA 43.26, QED 0.71
Compound (SMILES): CCc1ccc(/C=C2/SC(=S)N(CCC(=O)NCCCN3CCOCC3)C2=O)cc1
InChIKey: YGWYOVIFRLGRKC-KNTRCKAVSA-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 447.63, ALogP 2.68, HBA 6, HBD 1, PSA 61.88, QED 0.36
Compound (SMILES): Cc1cccc(C)c1NC(=O)COC(=O)c1cc(O)nc2ccccc12
InChIKey: XTSGDOJUHXIEMH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 350.37, ALogP 3.35, HBA 5, HBD 2, PSA 88.52, QED 0.7
Compound (SMILES): CCSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccccc1OC
InChIKey: XEZABKMLYJQZBI-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 386.45, ALogP 3.46, HBA 6, HBD 1, PSA 69.04, QED 0.63
Compound (SMILES): C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2sc(C)c(C)c2c1=O
InChIKey: FUZIWPKANNHWFY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 434.57, ALogP 3.15, HBA 8, HBD 2, PSA 107.08, QED 0.34
Compound (SMILES): COc1cccc2c3c(c(=O)[nH]c12)CCC(C)(C)O3
InChIKey: NUDRIHAPPSUIRJ-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 259.3, ALogP 2.64, HBA 3, HBD 1, PSA 51.32, QED 0.86
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: NQMMJHNQSSVSGX-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 426.9, ALogP 5.37, HBA 5, HBD 0, PSA 51.02, QED 0.44
Compound (SMILES): CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1
InChIKey: JASVJCHFNVRDID-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.44, ALogP 3.84, HBA 7, HBD 1, PSA 87.5, QED 0.53
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)Nc1ccc(N2CCOCC2)cc1
InChIKey: DGAUSJLIVXKJPK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.41, ALogP 3.19, HBA 3, HBD 2, PSA 57.36, QED 0.77
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@@H]3C(C(=O)c4ccc5ccccc5n4)=NN[C@@H]3C2=O)cc1
InChIKey: XZQXLMOGBXORHQ-MJGOQNOKSA-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 395.38, ALogP 1.81, HBA 7, HBD 1, PSA 115.52, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCN3CCOCC3)c3ccccc3n2)c(OC)c1
InChIKey: RJGBHGHOJQCKGP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.5, ALogP 2.98, HBA 6, HBD 1, PSA 72.92, QED 0.63
Compound (SMILES): CCOc1ccc(-c2nonc2NC(=O)c2oc3ccc(F)cc3c2C)cc1
InChIKey: DAEGBMPHJGNUDB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 381.36, ALogP 4.58, HBA 6, HBD 1, PSA 90.39, QED 0.54
Compound (SMILES): CCc1nc2cc(CC(=O)O)ccc2o1
InChIKey: HVDCPJSFTRJARN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 205.21, ALogP 2.02, HBA 3, HBD 1, PSA 63.33, QED 0.83
Compound (SMILES): CCCCS(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1
InChIKey: DYUSWYDSKBLFPT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.47, ALogP 1.12, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): COc1ccccc1C1=NOC(C)(c2sc(-c3ccc(Cl)cc3)nc2C)C1
InChIKey: CMTLSDNLCMCDQS-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 398.92, ALogP 5.82, HBA 5, HBD 0, PSA 43.71, QED 0.56
Compound (SMILES): O=C(C1CCC(=O)N1Cc1cccnc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: JJNAFBVGKHHPJL-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 382.44, ALogP 2.06, HBA 4, HBD 0, PSA 56.75, QED 0.81
Compound (SMILES): COC(=O)c1c(NC(=O)CC2NCCNC2=O)sc2c1CCCC2
InChIKey: MITCBABBSMXUOC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.43, ALogP 0.83, HBA 6, HBD 3, PSA 96.53, QED 0.7
Compound (SMILES): COCC(=O)N1CCC(Oc2ccc(C(=O)N3CCSCC3)cc2)CC1
InChIKey: WKNMXOZOODQJNU-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 378.49, ALogP 1.89, HBA 5, HBD 0, PSA 59.08, QED 0.78
Compound (SMILES): COc1ccc(C2C(C(=O)NCc3cccnc3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1
InChIKey: YPIGRKWSIVWLDO-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 461.52, ALogP 3.33, HBA 6, HBD 1, PSA 89.99, QED 0.58
Compound (SMILES): COc1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1
InChIKey: CVJQNKBDVYEJLV-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. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.36, ALogP 1.38, HBA 7, HBD 3, PSA 116.15, QED 0.56
Compound (SMILES): COC(=O)c1ccc(OCC(O)CN(CCO)CCO)cc1
InChIKey: DGJAVMBYZVZEAL-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 313.35, ALogP -0.5, HBA 7, HBD 3, PSA 99.46, QED 0.5
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)C2c2cccnc2)cc1
InChIKey: ITAUPAKDRDKYLC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.44, ALogP 2.07, HBA 7, HBD 2, PSA 109.19, QED 0.45
Compound (SMILES): Fc1nc(F)c(F)c(NCCCNc2c(F)c(F)nc(F)c2F)c1F
InChIKey: SXFVOOSWOKCVKQ-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 372.22, ALogP 3.5, HBA 4, HBD 2, PSA 49.84, QED 0.46
Compound (SMILES): S=C(Nc1ccccc1Cl)Nc1ccc(Cl)cc1Cl
InChIKey: BHHILCCNUUDWPO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.66, ALogP 5.46, HBA 1, HBD 2, PSA 24.06, QED 0.71
Compound (SMILES): CN(CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1
InChIKey: XAQUSWQGOPVEPQ-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 343.39, ALogP -0.07, HBA 8, HBD 1, PSA 85.29, QED 0.7
Compound (SMILES): COc1ccc(-n2c3c(cc(C(=O)N4CCN(CCO)CC4)c2=O)C(=O)CC(C)(C)C3)cc1
InChIKey: KEFHGMKAPFKVCQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 453.54, ALogP 1.75, HBA 7, HBD 1, PSA 92.08, QED 0.74
Compound (SMILES): CCOc1ccc2nc(SCC(=O)N3c4ccccc4Sc4ccccc43)sc2c1
InChIKey: ZTUFSYJHQSSRQC-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 450.61, ALogP 6.62, HBA 6, HBD 0, PSA 42.43, QED 0.32
Compound (SMILES): COC(=O)CNC(=O)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: AJTKUPPKKAKJCY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.34, ALogP 2.2, HBA 5, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC(O)COc1ccc(Br)cc1
InChIKey: BVABEAASSZRXGV-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 376.21, ALogP 2.49, HBA 4, HBD 1, PSA 66.84, QED 0.81
Compound (SMILES): CCN=C(S)NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: SDRMXXPTIFDXFD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.45, ALogP 3.43, HBA 5, HBD 3, PSA 75.09, QED 0.28
Compound (SMILES): Cc1cc(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c(C)cc1Br
InChIKey: CHHYTVHVLIAMMC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 524.51, ALogP 5.05, HBA 5, HBD 2, PSA 87.63, QED 0.52
Compound (SMILES): Cc1ccc2nc(-c3ccccc3)c(CN3CCSCC3)n2c1
InChIKey: XOSJREHQEMLOML-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.47, ALogP 3.86, HBA 4, HBD 0, PSA 20.54, QED 0.73
Compound (SMILES): CCOc1ccc(NC(=O)c2ncn(-c3ccccc3)n2)cc1
InChIKey: IQJPWUVCEOVPBW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.34, ALogP 2.92, HBA 5, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(-c2cccnc2)nc2ccc(Br)cc12
InChIKey: WJQVUVPLOIOXNA-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 472.26, ALogP 6.33, HBA 3, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): CC(C)N1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21
InChIKey: PHAVBHADAXXCAF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.39, ALogP 2.01, HBA 4, HBD 1, PSA 66.84, QED 0.91
Compound (SMILES): CN(C)C(CNS(=O)(=O)c1ccc(F)cc1)c1cccnc1
InChIKey: VLXVKQJXHDBXOC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 323.39, ALogP 1.8, HBA 4, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CC(=O)c1cccc(NC(=O)C2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)c1
InChIKey: JGMXXLQUMYIFHF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 481.56, ALogP 4.36, HBA 6, HBD 1, PSA 89.23, QED 0.41
Compound (SMILES): CCN(C(=O)COC(=O)CNC(=O)c1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIKey: UAVXJIUKYJCSSJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.43, ALogP 0.13, HBA 6, HBD 1, PSA 109.85, QED 0.65
Compound (SMILES): COc1ccc(-c2noc(N3CCC(C(=O)N4CCN(c5ccccc5OC)CC4)CC3)n2)cc1
InChIKey: XPORPTFKXCDJBZ-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 477.57, ALogP 3.32, HBA 8, HBD 0, PSA 84.17, QED 0.53
Compound (SMILES): O=C(CCCC(=O)N(CC(=O)NC1CCCC1)Cc1ccccc1)Nc1ccccn1
InChIKey: ZBCTYGKOKHTZAB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 422.53, ALogP 3.28, HBA 4, HBD 2, PSA 91.4, QED 0.61
Compound (SMILES): CCN(CC)CCNCc1cc(Cl)ccc1OCc1ccccc1F.Cl
InChIKey: KSFWVMYHRYAJFV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 364.89, ALogP 4.49, HBA 3, HBD 1, PSA 24.5, QED 0.63
Compound (SMILES): CC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)c3ccccc3C2=O)O1
InChIKey: CCVFWLDQHFEFDW-VBKFSLOCSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 358.39, ALogP 4.7, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JUBRGJDKAYWLHX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 305.36, ALogP 2.29, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)NC1CCCC1
InChIKey: FSXONZBWTYWFKS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.46, ALogP 1.19, HBA 4, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(C)cc2C)c2ccccc12
InChIKey: BDZBCVXSVFSCLV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.48, ALogP 4.12, HBA 5, HBD 0, PSA 80.75, QED 0.48
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)c1
InChIKey: FWBZRGPKSDSCDD-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 474.58, ALogP 1.81, HBA 9, HBD 1, PSA 94.92, QED 0.43
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CCCn2nnnc2CN2CCOCC2)C1
InChIKey: UFBGCTXWVMHCQP-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 394.48, ALogP 0.09, HBA 9, HBD 0, PSA 102.68, QED 0.57
Compound (SMILES): c1ccc(-n2ncc3c(NCCCN4CCOCC4)ncnc32)cc1
InChIKey: HQMLWERCNASPRE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.42, ALogP 1.95, HBA 7, HBD 1, PSA 68.1, QED 0.69
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C1=Cc2cc(Cl)ccc2OC1
InChIKey: NPENLNTVHGIBOP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.2, ALogP 4.09, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): O=C(COC(=O)C1CCCCC1)Nc1cc([N+](=O)[O-])ccc1F
InChIKey: VYQIPBGWKATTOI-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 324.31, ALogP 2.8, HBA 5, HBD 1, PSA 98.54, QED 0.51
Compound (SMILES): COc1cccc(CNC(=O)C2CCCN(c3cnccn3)C2)c1
InChIKey: PQFQEJOMXRPARS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.4, ALogP 2.02, HBA 5, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIKey: JYCOEYQRWAWQBF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.52, ALogP 2.77, HBA 4, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): Nc1nc(NCc2ccco2)nc(Nc2cccc(F)c2)c1[N+](=O)[O-]
InChIKey: HITWHGAVIGJKCD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.31, ALogP 3.05, HBA 8, HBD 3, PSA 132.14, QED 0.46
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)o1
InChIKey: OYIOYVUGXDBQKP-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 435.49, ALogP 4.34, HBA 4, HBD 0, PSA 39.93, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C(COc1cc(C)cc(C)c1)N(C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CC2
InChIKey: XZTGHLLSGMLDSX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 564.7, ALogP 4.92, HBA 6, HBD 0, PSA 85.38, QED 0.39
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3snc(Br)c23)CO1
InChIKey: SDPWANAOAUDRFV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.3, ALogP 3.14, HBA 6, HBD 0, PSA 47.48, QED 0.76
Compound (SMILES): CC(Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)NC1(C#N)CCCCC1
InChIKey: ONTVEQKHCJMMAA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 451.62, ALogP 1.84, HBA 7, HBD 1, PSA 106.4, QED 0.66
Compound (SMILES): COc1ccc2[nH]c3nc(SCc4nnc(-c5ccc(C)cc5)o4)nnc3c2c1
InChIKey: MCLGJNMZISJKDP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.46, ALogP 4.17, HBA 8, HBD 1, PSA 102.61, QED 0.44
Compound (SMILES): Cc1cc2oc(=O)ccc2cc1[N+](=O)[O-]
InChIKey: PXIZISQDNJKAOB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 205.17, ALogP 2.01, HBA 4, HBD 0, PSA 73.35, QED 0.41
Compound (SMILES): NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)C(C(=O)NCc2ccccc2)c2ccc(O)cc2)c1N
InChIKey: NKUSTPHMOZFVKN-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 519.56, ALogP 3.37, HBA 7, HBD 4, PSA 151.64, QED 0.28
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc(CSc2nc3cc[nH]cc-3n2)cc1
InChIKey: VKZPUSKLFYXJGE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.91, ALogP 4.79, HBA 4, HBD 2, PSA 70.67, QED 0.45
Compound (SMILES): CCC(NC(=O)NCc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIKey: AGAXRHVHYZDJRE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.26, ALogP 3.76, HBA 1, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): Cc1nc2ccccn2c1P(=O)(N1CCCCC1)N1CCCCC1
InChIKey: OLXOQASLIJOMER-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.42, ALogP 3.43, HBA 3, HBD 0, PSA 40.85, QED 0.8
Compound (SMILES): COC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1
InChIKey: KDDXOGDIPZSCTM-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30561
Assay: Displacement of [3H]TCDD from mouse AhR expressed in mouse Hepa1c1c7 cells cytosol incubated for 2 hrs by competitive radioligand binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 286.31, ALogP 2.64, HBA 5, HBD 1, PSA 72.05, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)Cc1cccs1
InChIKey: OKTHHVDRLIDSLQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 438.53, ALogP 1.8, HBA 7, HBD 1, PSA 102.01, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)[C@@H](NC(=O)c1ccccc1OCC)C(C)C
InChIKey: DILQDNQQXGMDSZ-QFIPXVFZSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 472.54, ALogP 3.39, HBA 7, HBD 2, PSA 123.79, QED 0.38
Compound (SMILES): Cc1ccc(CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1
InChIKey: LUQGEZKICMRWHZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.51, ALogP 2.78, HBA 5, HBD 0, PSA 68.61, QED 0.65
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIKey: LUBCJAYZVPMNES-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.44, ALogP 3.51, HBA 7, HBD 1, PSA 89.35, QED 0.59
Compound (SMILES): COC(=O)c1c(NC(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)sc2c1CCCC2
InChIKey: VFDPVSVAWNRAJX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.58, ALogP 3.44, HBA 6, HBD 1, PSA 92.78, QED 0.68
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: GLTUACXJVUZRFF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.44, ALogP 2.4, HBA 4, HBD 2, PSA 84.5, QED 0.83
Compound (SMILES): Cc1cccc(C)c1N=Nc1c(C)cc(O)cc1C
InChIKey: SWHNYDMLYMUMPA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.33, ALogP 5.04, HBA 3, HBD 1, PSA 44.95, QED 0.75
Compound (SMILES): Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(Cc4ccccn4)CC(=O)N23)o1
InChIKey: QYLWADQQCSDBTR-CBUXHAPBSA-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 498.54, ALogP 2.12, HBA 6, HBD 0, PSA 104.03, QED 0.5
Compound (SMILES): Cc1c(Cl)c(-c2nnc(S)n2-c2ccc(F)cc2)nn1C
InChIKey: MNPQISXNUBUTRX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.78, ALogP 3.06, HBA 6, HBD 1, PSA 48.53, QED 0.74
Compound (SMILES): Cc1cc(C)cc(OCCn2c(CCNC(=O)C3CCCCC3)nc3ccccc32)c1
InChIKey: XYRHZTHBUIYLGE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 419.57, ALogP 4.97, HBA 4, HBD 1, PSA 56.15, QED 0.56
Compound (SMILES): CCn1c(SCC(=O)OC2CCCCC2)nnc1-c1ccncc1
InChIKey: PJJVAFJJNNECTA-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 346.46, ALogP 3.33, HBA 7, HBD 0, PSA 69.9, QED 0.59