lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC(=O)C1c2ccccc2C(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)cc1
InChIKey: ONNWVRUQBZWNCX-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 458.56, ALogP 5.11, HBA 4, HBD 1, PSA 67.87, QED 0.48
Compound (SMILES): COc1ccc(/C=C2\N=C(SC)NC2=O)cc1
InChIKey: KVPDHBLADVOVQH-YFHOEESVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.31, ALogP 1.88, HBA 4, HBD 1, PSA 50.69, QED 0.81
Compound (SMILES): CC(C)(O)c1cc(=O)sc2nc3ccccc3n12
InChIKey: QQYQFPBAAKMGMA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 260.32, ALogP 2.14, HBA 5, HBD 1, PSA 54.6, QED 0.73
Compound (SMILES): O=C(NCc1ccco1)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: VEEPTFGKTNAVFI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.28, ALogP 2.59, HBA 6, HBD 1, PSA 86.73, QED 0.8
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Cc2cc(F)ccc2F)c([N+](=O)[O-])c1)N1CCCCC1
InChIKey: ARADZJGIQMTQGB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.43, ALogP 3.47, HBA 5, HBD 0, PSA 97.59, QED 0.54
Compound (SMILES): O=C(CCl)c1ccc2c(c1)CCN2C(=O)C1CCCCC1
InChIKey: CYYLHSSSHLLYGL-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 305.81, ALogP 3.58, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): NC(=O)CSc1nc2sc3c(c2c2ncnn12)CCCC3
InChIKey: MVNZAICSUAMHKQ-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 319.42, ALogP 1.8, HBA 7, HBD 1, PSA 86.17, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NCCCN3CCOCC3)c([N+](=O)[O-])c2)cc1Cl
InChIKey: IIGNJMNQHUVVPJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.91, ALogP 3.94, HBA 6, HBD 2, PSA 96.74, QED 0.37
Compound (SMILES): COc1ccc(Nc2nc(C(=O)N(CCO)Cc3ccccc3)cs2)cc1
InChIKey: RXPQVSCTESQRBK-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 = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 383.47, ALogP 3.53, HBA 6, HBD 2, PSA 74.69, QED 0.62
Compound (SMILES): COc1cc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)ccc1O
InChIKey: BCHDOVQLLPZZEJ-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 450.5, ALogP 3.42, HBA 8, HBD 2, PSA 98.08, QED 0.59
Compound (SMILES): COc1ccc(CN=C(S)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1
InChIKey: LBHLYLMPPOOELK-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 5942 nM (pChEMBL 5.230000019073486)
Descriptors: MW 423.54, ALogP 2.63, HBA 4, HBD 1, PSA 62.21, QED 0.46
Compound (SMILES): Cn1c(CNC(=O)Nc2ccccc2)nnc1SCc1ccccc1
InChIKey: SQPPZNRXSLFSAD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 353.45, ALogP 3.43, HBA 5, HBD 2, PSA 71.84, QED 0.67
Compound (SMILES): Cc1ccccc1Nc1nnc(SCC(=O)c2cc3ccccc3o2)s1
InChIKey: NXNBTCNGEWPFKW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.48, ALogP 5.31, HBA 7, HBD 1, PSA 68.02, QED 0.36
Compound (SMILES): O=C(CC(=O)c1ccccc1)Nc1ccc(Cl)cc1
InChIKey: KOIRFNQRSJGKSY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 273.72, ALogP 3.55, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): CCc1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
InChIKey: GZIFDVNAKHXPJD-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 384.53, ALogP 4.26, HBA 6, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc(-c2ccco2)on1
InChIKey: GELZXFQZAOXTDI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86SK9
Assay: Compound Profiling Methods: Strains expressing SCD1 or SCD5 as the sole desaturase, the human SCD1 and SCD5 genes were used to evaluate inhibition of SCD1/SCD5 using reduced growth as a surrogate for SCD inhibition. These yeast strains express human SCD1 or SCD5 from a plasmid harbored in a strain in which the yeast OLE1 gene is deleted.All compound profiling experiments were performed using the same basic protocol. Yeast were cultured using standard techniques in complete synthetic media lacking uracil and containing yeast nitrogen base supplemented with 2% (w/v) glucose (SD-Ura) Starter cultures were inoculated in 3 mL SD-Ura media containing 0.01% tween and 0.2 mM palmitoleic and oleic acid. Cultures were incubated overnight in a 30° C. shaker incubator (225 rpm). Saturated morning cultures were centrifuged, washed in SD-Ura media lacking TWEEN-20 and fatty acids, and then diluted 1:20 in fresh SD-Ura media also lacking TWEEN-20 and fatty acids. Cells were grown for 6 h to an  (optical density) of 0.4-0.8 at 30° C. with shaking.Compound stocks (10 mM in 100% DMSO) were arrayed into 384-round well, v-bottom polypropylene plates and diluted according to indicated dilution factors. Compound administration was performed in two separate steps. First, 15 μL of SD-Ura was dispensed into clear 384-well assay plates using a MULTIDROP Combi reagent dispenser. The diluted compound stock plates were then applied to the assay plates using an automated workstation (Perkin Elmer JANUS) outfitted with a 384-pin tool containing slotted pins that deliver 100 nL of compound. The cultures described above were centrifuged and washed with media lacking TWEEN-20 or oleic and palmitoleic acids. Cultures were then resuspended at a 2-fold concentrated  of 0.02 (final  of 0.0.01) in SD-Ura. 15 μL of diluted culture was then dispensed into the pinned assay plate to achieve 30 μL of the 1× culture (0.01) and a top drug concentration of 33.3 μM.After yeast delivery, assay plates were incubated under humidified conditions at 30° C. for 40 h. Yeast growth was monitored by reading the  of each well using a microplate reader (Perkin Elmer EnVision). Data were analyzed as follows. Raw data were processed by background subtracting and converting values to a percent of the nontreated condition for that strain [(EXP-0.035)/(DMSO-0.035)×100%].
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 352.33, ALogP 3.57, HBA 6, HBD 1, PSA 86.09, QED 0.59
Compound (SMILES): COC(=O)CN1C(=O)C(O)(CC(=O)c2ccc(C)cc2)c2ccccc21
InChIKey: OWWPJGVFNRMTCQ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.37, ALogP 1.98, HBA 5, HBD 1, PSA 83.91, QED 0.66
Compound (SMILES): C=CCn1c(SC(F)F)nc2scc(-c3ccco3)c2c1=O
InChIKey: ATPSNASWFUFSMT-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 340.38, ALogP 4.22, HBA 6, HBD 0, PSA 48.03, QED 0.4
Compound (SMILES): COC(=O)c1ccc(CNC(=O)CN(CCC(C)C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: DFHQFMLGRYOTNK-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 490.58, ALogP 2.6, HBA 7, HBD 1, PSA 111.24, QED 0.51
Compound (SMILES): C#CCSc1nnc(-c2ccccc2)c(O)n1
InChIKey: IYVDBGOPIFHJPC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 243.29, ALogP 1.97, HBA 5, HBD 1, PSA 58.9, QED 0.66
Compound (SMILES): O=C(O)CCC(=O)NCC1OCCc2ccccc21
InChIKey: NYTMEKPUZDMWPK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 263.29, ALogP 1.28, HBA 3, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): CCOC(=O)C1=C(C)N=C(SC)N(C)C1c1ccccc1
InChIKey: KSKFCUCXECAMKZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.42, ALogP 3.23, HBA 5, HBD 0, PSA 41.9, QED 0.8
Compound (SMILES): O=C(c1[nH]nc2c1CCC2)N1CCCC(Nc2cccc(F)c2)C1
InChIKey: OPJYQDZHUSQEIK-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 19519 nM (pChEMBL 4.710000038146973)
Descriptors: MW 328.39, ALogP 2.75, HBA 3, HBD 2, PSA 61.02, QED 0.91
Compound (SMILES): COc1ccccc1NC(NC(=O)c1ccco1)C(=O)c1ccccc1
InChIKey: BDGJRDAIPAFMMJ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 350.37, ALogP 3.34, HBA 5, HBD 2, PSA 80.57, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)c2cc3ccccn3n2)cc1
InChIKey: OOQFUDGMLSSZNX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.29, ALogP 2.6, HBA 4, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Cc1cccc2sc(NC(=O)c3ccc(Cl)s3)nc12
InChIKey: DWHZCHWSVPXJNC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.82, ALogP 4.57, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Cc1cccc(-n2c(SCCC(=O)O)nnc2-c2cccs2)c1C
InChIKey: CNGSFDONRCPXRF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.48, ALogP 4.18, HBA 6, HBD 1, PSA 68.01, QED 0.67
Compound (SMILES): CN(C)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ccccc32)cc1
InChIKey: LBXGXBRKMNNCIQ-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 428.49, ALogP 2.92, HBA 6, HBD 1, PSA 76.34, QED 0.51
Compound (SMILES): COc1ccc(N2C(=O)c3ccccc3NC2c2ccccc2O)cc1
InChIKey: SCOCCPOJFVHDMP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 346.39, ALogP 4.17, HBA 4, HBD 2, PSA 61.8, QED 0.75
Compound (SMILES): CCC(=O)NNc1ncnc2c1cnn2-c1ccccc1
InChIKey: FHHZZWOYDIOZLB-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 282.31, ALogP 1.67, HBA 6, HBD 2, PSA 84.73, QED 0.71
Compound (SMILES): Cc1cc(O)nc(SCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)n1
InChIKey: ADRDQMFPCXWBHU-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 418.48, ALogP 4.54, HBA 7, HBD 2, PSA 101.14, QED 0.35
Compound (SMILES): COc1ccc(-c2csc(NC(=O)C3CCCCN3S(=O)(=O)c3ccccc3)n2)cc1
InChIKey: UUTYPVHYRISWDI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.58, ALogP 4, HBA 6, HBD 1, PSA 88.6, QED 0.6
Compound (SMILES): CC(C)(C)C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl
InChIKey: IYVAHKSWZJLZKP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.8, ALogP 4.06, HBA 4, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCC3=CCCCC3)c(SCC(=O)N3CCCC3)nc2c1
InChIKey: QRFBPNUYPFOWHG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.58, ALogP 3.79, HBA 7, HBD 0, PSA 81.5, QED 0.27
Compound (SMILES): O=C(NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1)c1cccc(Cl)c1
InChIKey: FZKRDLGBBWFQQS-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 408.87, ALogP 4.67, HBA 5, HBD 2, PSA 80.05, QED 0.48
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(-c3csc(C)n3)c2)cc1
InChIKey: PCQSLOVTAZWUIC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 338.43, ALogP 4.31, HBA 4, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): O=C(NCc1ccccc1)N(Cc1cc2cc3c(cc2nc1O)OCCO3)CC1CCCO1
InChIKey: OSIKBDFHNSRJFV-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 449.51, ALogP 3.6, HBA 6, HBD 2, PSA 93.15, QED 0.6
Compound (SMILES): Cn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1cc2ccccc2cc1O
InChIKey: VMAQYWUMZIJZSM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 492.6, ALogP 5.9, HBA 6, HBD 1, PSA 71.25, QED 0.32
Compound (SMILES): CCOc1cc(CNCCN2CCOCC2)ccc1OCc1ccccc1Cl.Cl
InChIKey: RYOMIXZFAADPEI-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 404.94, ALogP 3.74, HBA 5, HBD 1, PSA 42.96, QED 0.61
Compound (SMILES): CN(C)C(=O)Oc1ccc(-c2cn3cc(C(F)(F)F)ccc3n2)cc1
InChIKey: PHLZGTFMDLJGLR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 349.31, ALogP 4.08, HBA 4, HBD 0, PSA 46.84, QED 0.7
Compound (SMILES): Sc1nnc(-c2ccc(Br)cc2)n1-c1ccc(Br)cc1
InChIKey: YTTVCUUADSPOAF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 411.12, ALogP 4.75, HBA 4, HBD 1, PSA 30.71, QED 0.62
Compound (SMILES): c1ccc(-c2noc(-c3cccnc3)n2)cc1
InChIKey: OSNJZOBBJYPFQR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 223.24, ALogP 2.8, HBA 4, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): O=C(CSc1nnc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)o1)NCC1CCCO1
InChIKey: SZDPTXGDDAMOOQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 474.56, ALogP 2.92, HBA 8, HBD 2, PSA 123.42, QED 0.45
Compound (SMILES): O=C(NC1CCCC1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1
InChIKey: RANSTNPJSBFZLH-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 412.31, ALogP 3.69, HBA 4, HBD 1, PSA 76.38, QED 0.81
Compound (SMILES): COc1cc(C(C)=O)ccc1OCc1cc(C(=O)N(C)CCC2CCCCO2)no1
InChIKey: NTELWZNLVOGDMK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 416.47, ALogP 3.5, HBA 7, HBD 0, PSA 91.1, QED 0.58
Compound (SMILES): Cc1ccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: HUXCMEWHQVMUFX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 493.54, ALogP 2.95, HBA 6, HBD 1, PSA 105.25, QED 0.59
Compound (SMILES): O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)c1cc([N+](=O)[O-])ccc1F
InChIKey: NWGZTYBDGHMAFP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 396.38, ALogP 3.42, HBA 6, HBD 1, PSA 107.13, QED 0.54
Compound (SMILES): CC1CC(C)CN(C(S)=NC2CCCCC2)C1
InChIKey: QLNVTSLHVPXNKC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 254.44, ALogP 3.58, HBA 1, HBD 1, PSA 15.6, QED 0.43
Compound (SMILES): Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ZBPKGHOGUVVDLF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 246.29, ALogP 3.33, HBA 4, HBD 1, PSA 69.16, QED 0.51
Compound (SMILES): CCc1ccc(C2CC(c3cccc(Cl)c3)n3nc(N)nc3N2)cc1
InChIKey: RFJZIXGPVVUVCV-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 353.86, ALogP 4.22, HBA 5, HBD 2, PSA 68.76, QED 0.74
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIKey: ZLWYFQNVNBEUBY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.38, ALogP 1.67, HBA 4, HBD 2, PSA 92.7, QED 0.77
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N2CCCCC2)c(C)c1
InChIKey: UTRXABYZSJFERN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.47, ALogP 2.24, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): COCCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(C)nn12
InChIKey: UAUHQTNQBWSZMW-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 1125 nM (pChEMBL 5.949999809265137)
Descriptors: MW 385.43, ALogP 0.96, HBA 8, HBD 3, PSA 122.54, QED 0.37
Compound (SMILES): Clc1ccc2c(c1)-c1nnc(Br)n1-c1ccccc1S2
InChIKey: QNGKNBIVDWWSJD-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 364.66, ALogP 4.81, HBA 4, HBD 0, PSA 30.71, QED 0.45
Compound (SMILES): CCCc1nnc(NC(=O)CCC(=O)NCc2ccccc2OC)s1
InChIKey: BDHFKEUCDNGTPQ-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.46, ALogP 2.53, HBA 6, HBD 2, PSA 93.21, QED 0.71
Compound (SMILES): COCCNC(=O)c1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1
InChIKey: JGSFPKZTPFNJAL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.45, ALogP 2.48, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1c[nH]c2ccccc12
InChIKey: BNTITCJIXZOFTG-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 411.49, ALogP 4.84, HBA 5, HBD 1, PSA 67.75, QED 0.26
Compound (SMILES): Cn1c(SCc2nc(-c3ccccc3)no2)nnc1-c1ccco1
InChIKey: XOIMXKCVCWBPCO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.38, ALogP 3.42, HBA 8, HBD 0, PSA 82.77, QED 0.52
Compound (SMILES): CCOc1ccccc1NC(=O)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl
InChIKey: LYTVDYUKOGNMQZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 431.9, ALogP 3.75, HBA 6, HBD 1, PSA 98.25, QED 0.57
Compound (SMILES): NC(=O)NC(=O)COC(=O)c1ccccc1Oc1ccccc1
InChIKey: VLEWYEKWGAWDLK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.3, ALogP 1.83, HBA 5, HBD 2, PSA 107.72, QED 0.82
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)NCC1CCCCC1
InChIKey: VJTYXYHEDHOHEI-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 318.2, ALogP 2.25, HBA 4, HBD 1, PSA 63.99, QED 0.93
Compound (SMILES): Cc1ccc(/C=C(/C#N)C(=O)NC(C)c2ccccc2)o1
InChIKey: XOMBGKSEBIATEF-GDNBJRDFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 280.33, ALogP 3.37, HBA 3, HBD 1, PSA 66.03, QED 0.69
Compound (SMILES): COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OC(=O)c1ccco1
InChIKey: YJKRQBMQBKASEP-JJIJXQAVSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 393.36, ALogP 2.96, HBA 7, HBD 1, PSA 114.42, QED 0.48
Compound (SMILES): Cc1ccc2c(COC(=O)CC3Sc4ccccc4NC3=O)cc(=O)oc2c1C
InChIKey: DYAPRQDAAPAVDE-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 409.46, ALogP 3.96, HBA 6, HBD 1, PSA 85.61, QED 0.52
Compound (SMILES): Cc1cc2cc(CN(Cc3cccs3)C(S)=NCc3ccco3)c(O)nc2cc1C
InChIKey: LGWJEWXKHZCKPV-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 437.59, ALogP 5.7, HBA 5, HBD 2, PSA 61.86, QED 0.23
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)c(OC)c1
InChIKey: JJBFCEUCNKZLGS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.42, ALogP 4.44, HBA 5, HBD 1, PSA 73.59, QED 0.53
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(O)\C=C\c2ccc3c(c2)OCO3)C1=O
InChIKey: KQDDWXNOHKMGJJ-QXRPCXSHSA-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 358.35, ALogP 2.12, HBA 6, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): Cc1cc(=O)n2nc(N3CCCC(C(=O)NC(C)c4ccccc4)C3)sc2n1
InChIKey: FJKVGYLFYFQGGM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.5, ALogP 2.55, HBA 7, HBD 1, PSA 79.6, QED 0.73
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: WIMJIADIZQNENK-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 415.56, ALogP 2.83, HBA 4, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(C)cn1
InChIKey: BBJNHNUMDRBNBU-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 257.29, ALogP 3.04, HBA 3, HBD 2, PSA 63.25, QED 0.89
Compound (SMILES): O=C1NN(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1
InChIKey: PVNLGCGIXHUGOR-MHWRWJLKSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 470.24, ALogP 3.78, HBA 6, HBD 2, PSA 125.92, QED 0.26
Compound (SMILES): Cc1cccc(OCCCC(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: BLSYXXBTQASBNP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.35, ALogP 3.52, HBA 4, HBD 1, PSA 56.79, QED 0.83
Compound (SMILES): CCOC(=O)n1c(=O)n(Cc2c(Cl)cccc2Cl)c2ccccc21
InChIKey: PPOCAUADNLDSIT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.22, ALogP 4.16, HBA 5, HBD 0, PSA 53.23, QED 0.7
Compound (SMILES): COc1ccc(C2=C(Nc3ccc(F)cc3)c3ccccc3C2=O)cc1
InChIKey: TZMNHBQLXROXCJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.37, ALogP 5.01, HBA 3, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): CCOC(=O)c1sc2nc(C)nc(NCCc3ccc(S(N)(=O)=O)cc3)c2c1C
InChIKey: CMYAQORHDCQSCE-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.54, ALogP 2.79, HBA 8, HBD 2, PSA 124.27, QED 0.55
Compound (SMILES): Cc1cccc(C)c1NCc1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1-c1ccccc1
InChIKey: IHPOYEAEGJNNHW-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 526.69, ALogP 6.35, HBA 8, HBD 2, PSA 84.73, QED 0.22
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c(=O)n(C)c1=O
InChIKey: GAMIDRHJWDAQLK-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 352.26, ALogP -0.79, HBA 11, HBD 1, PSA 169.67, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)cc1C
InChIKey: QWHOAINFTVTDPY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.53, ALogP 3.97, HBA 9, HBD 1, PSA 111.39, QED 0.32
Compound (SMILES): CCOC(=O)c1cc(-c2csc(Nc3c(C)cc(C)cc3C)n2)on1
InChIKey: YWIYJLBXFGWXPU-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 357.44, ALogP 4.64, HBA 7, HBD 1, PSA 77.25, QED 0.67
Compound (SMILES): CCOc1ccccc1COC(=O)c1cccc(-n2cnnn2)c1
InChIKey: VFXUMXFXIIIBLO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.34, ALogP 2.42, HBA 7, HBD 0, PSA 79.13, QED 0.65
Compound (SMILES): CC1(C)Cc2cccc(OCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c2O1
InChIKey: AVJBBJUPWJXOLK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.53, ALogP 2.31, HBA 5, HBD 0, PSA 76.15, QED 0.73
Compound (SMILES): O=C(Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1)c1cccnc1
InChIKey: ZGMWTFYPCGMYNJ-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 363.8, ALogP 4.72, HBA 4, HBD 1, PSA 68.02, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3ccccc3c2)c(OC)c1
InChIKey: AVLVKMUKWOULKR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.35, ALogP 4.11, HBA 3, HBD 1, PSA 47.56, QED 0.79