lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC2=NC(=O)CS2)c([N+](=O)[O-])c1
InChIKey: IARFQDBDCIVICB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 267.27, ALogP 1.64, HBA 6, HBD 1, PSA 93.83, QED 0.66
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)c(=O)n(C)c1=O
InChIKey: ZNSSAUGQLKYVBR-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 464.48, ALogP 0.43, HBA 9, HBD 2, PSA 142.49, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2ccccc2n1
InChIKey: QZRJWCCFONJIMC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.29, ALogP 3.49, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CCOC(=O)C(CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1
InChIKey: UCGYBQHVWRNOFG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 416.5, ALogP 2.1, HBA 8, HBD 1, PSA 98.98, QED 0.45
Compound (SMILES): COCCNC(=O)c1csc2c1CCCC2
InChIKey: YPVPLCYJDMFPSE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 239.34, ALogP 2, HBA 3, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CC(Nc1ccccc1)c1cc(Cl)ccc1O
InChIKey: MATVPDBTWMRCSZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 247.72, ALogP 4.22, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)C(C)C)NC(=O)[C@@H]1CCCC[C@H]1N
InChIKey: IQVMTGRVHSIOTR-XHXSSBARSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 852.09, ALogP 4.05, HBA 8, HBD 9, PSA 261.91, QED 0.08
Compound (SMILES): O=C(c1ccccn1)c1cc2ccccc2n1S(=O)(=O)c1ccccc1
InChIKey: NVYQNUQYALZZJN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.41, ALogP 3.5, HBA 5, HBD 0, PSA 69.03, QED 0.52
Compound (SMILES): CC(C)Cn1c(/C=C/c2ccco2)nc2ccccc21
InChIKey: MEAAKLYNVHSFEM-MDZDMXLPSA-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 266.34, ALogP 4.46, HBA 3, HBD 0, PSA 30.96, QED 0.7
Compound (SMILES): CN(C(=S)Oc1ccc(C(=O)Nc2ccccc2)cc1)c1ccccc1
InChIKey: WJVYVQYNRUSJKO-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 362.45, ALogP 4.74, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(CN4CCCCCC4)c23)cc1Cl
InChIKey: CRMXJRFXDUOECF-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 442.94, ALogP 5.74, HBA 5, HBD 2, PSA 74.94, QED 0.53
Compound (SMILES): Cc1cc(C(=O)NCc2cccs2)n(-c2ccccc2)n1
InChIKey: LVKYYHDRVUVXRP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.38, ALogP 3.17, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1ccn2c(NCc3ccco3)c(-c3ccccc3)nc2c1
InChIKey: DRJACFNPQVCNBN-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary LDH Assay for Activators of Human Liver Pyruvate Kinase: for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 1540, 2576, 2535, 2095, 1751, 2536, 2533, 2562, 2534, 1631 ]
Measurement: Potency = 36588.1 nM (pChEMBL 4.440000057220459)
Descriptors: MW 303.37, ALogP 4.51, HBA 4, HBD 1, PSA 42.47, QED 0.6
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)cc1OC
InChIKey: NPKUIYLRQJUXHI-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 23340 nM (pChEMBL 4.630000114440918)
Descriptors: MW 480.59, ALogP 4.28, HBA 6, HBD 2, PSA 97.75, QED 0.44
Compound (SMILES): CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCc1ccccc1)c1ccc(O)cc1
InChIKey: IOBSPGWCAJRSON-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  4216 nM (pChEMBL 5.375)
Descriptors: MW 545.62, ALogP 3.63, HBA 8, HBD 4, PSA 160.87, QED 0.24
Compound (SMILES): Fc1ccc(-n2nnc(-c3ccccc3)n2)cc1
InChIKey: BBHOQXOMWJCKFR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 240.24, ALogP 2.47, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CN2CCN(c3ccccc3)CC2)cc1
InChIKey: NEJZIGDALOLDGN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 337.42, ALogP 2.65, HBA 4, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): Cn1cc(CN2CCN(c3ccccc3)CC2)c2ccccc21
InChIKey: MOQCKKLCFQKGQK-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 305.42, ALogP 3.5, HBA 3, HBD 0, PSA 11.41, QED 0.73
Compound (SMILES): CC1(C(=O)OCC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)CC1(Cl)Cl
InChIKey: GFEGOAGXKHSAFX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.25, ALogP 4.15, HBA 5, HBD 1, PSA 68.29, QED 0.58
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: XHTHMZFBLNIKJC-SNAWJCMRSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 259.18, ALogP 2.28, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CCOc1cc(C(=O)NCc2nnc(SCC(=O)OC)n2C)cc(OCC)c1OCC
InChIKey: FBKXNYCVNSYGPT-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 = 11906.1 nM (pChEMBL 4.920000076293945)
Descriptors: MW 452.53, ALogP 2.21, HBA 10, HBD 1, PSA 113.8, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1
InChIKey: PMHHAVCKLSGQFE-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 419.92, ALogP 3.74, HBA 5, HBD 3, PSA 96.01, QED 0.54
Compound (SMILES): CCOc1ccc(OCC)c(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c1
InChIKey: UBYZVHULCPQFSV-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 402.47, ALogP 4.25, HBA 6, HBD 1, PSA 90.66, QED 0.61
Compound (SMILES): O=C(Nc1cccnc1)Nc1ccc(Br)cc1Cl
InChIKey: CLEPOBYKPOEYGC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.58, ALogP 4.14, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cn2)CC1
InChIKey: NJQCEQRGDRYPPX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 330.82, ALogP 2.74, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccc(F)cc1
InChIKey: QYQYCUZKCJMDEG-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 477.49, ALogP 2.18, HBA 5, HBD 2, PSA 108.72, QED 0.47
Compound (SMILES): Cc1ccc(SCCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1
InChIKey: MCHRSOYTQMLIPO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.3, ALogP 4.36, HBA 5, HBD 1, PSA 68.29, QED 0.55
Compound (SMILES): Cn1nccc1C(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(F)cc1
InChIKey: REFQCPXPEWFTKN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.42, ALogP 3.83, HBA 3, HBD 1, PSA 53.92, QED 0.58
Compound (SMILES): CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: OGIHZFHPHPPQDP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.96, ALogP 3.1, HBA 4, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): O=C(CC1NC(=O)NC1=O)Nc1ccccc1
InChIKey: CLXCRCMVXJEEFP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 233.23, ALogP 0.22, HBA 3, HBD 3, PSA 87.3, QED 0.65
Compound (SMILES): CCN(CC(=O)NC(C)C)Cc1nc(O)c2c3c(sc2n1)CCC3
InChIKey: OWOQPMSOBMLOQB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 348.47, ALogP 2.23, HBA 6, HBD 2, PSA 78.35, QED 0.84
Compound (SMILES): Cc1nn(C(C)(C)C)c(OC(=O)c2ccc3c(c2)OCO3)c1Sc1ccccc1
InChIKey: ZDHSCSYVHBENQJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 5.05, HBA 7, HBD 0, PSA 62.58, QED 0.56
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1cccnc1)c1ccc(Cl)cc1
InChIKey: YNBUSMMFDYEUSG-AOQMIGQVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.87, ALogP 5.03, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CCCC(=O)Nc1nc2ccc(NC(=O)c3ccc(Br)o3)cc2s1
InChIKey: SLDVJBIPWVLAQQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.28, ALogP 4.64, HBA 5, HBD 2, PSA 84.23, QED 0.64
Compound (SMILES): Cc1cccc(OC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)c1C
InChIKey: MGKIYAJHDODEFI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.38, ALogP 2.24, HBA 4, HBD 0, PSA 63.68, QED 0.49
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: YATZHBUNHHTTJA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 510.35, ALogP 4.55, HBA 7, HBD 2, PSA 119, QED 0.34
Compound (SMILES): CNC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C
InChIKey: OARSCXSYJUMDMB-JTQLQIEISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.41, ALogP 1.26, HBA 5, HBD 3, PSA 113.18, QED 0.68
Compound (SMILES): C=CCNC(=O)CSc1nnc(-c2cccs2)o1
InChIKey: GXEMAEDTXXVRPD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 281.36, ALogP 2.19, HBA 6, HBD 1, PSA 68.02, QED 0.65
Compound (SMILES): Cc1cccc(N2CCN(S(=O)(=O)c3ccc(-c4cnc(C5CC5)o4)cc3)CC2)c1C
InChIKey: ROGUCMMOKJKLLX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 437.57, ALogP 4.35, HBA 5, HBD 0, PSA 66.65, QED 0.59
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccccc2F)CC1
InChIKey: JLVKSJCRGXECRT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.35, ALogP 1.3, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1
InChIKey: YQLKEMGZLVQHTN-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 362.39, ALogP 5.25, HBA 4, HBD 2, PSA 72.73, QED 0.52
Compound (SMILES): CCCCc1c(O)nc(SC2CC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)nc1O
InChIKey: FPGIEPAUANAEKH-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 445.5, ALogP 2.83, HBA 9, HBD 2, PSA 129.92, QED 0.36
Compound (SMILES): CCSC1=C(C#N)C(c2cccc(Br)c2)CC(=O)N1
InChIKey: RHUOBJBCRKFBKY-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 337.24, ALogP 3.54, HBA 3, HBD 1, PSA 52.89, QED 0.92
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(Cn3cnc4ccccc43)o2)cc1
InChIKey: CLSFRRNGXVOEMO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.43, ALogP 3.45, HBA 8, HBD 0, PSA 83.04, QED 0.36
Compound (SMILES): Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: LZFOBWKUYWVRSW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 478.04, ALogP 4.28, HBA 5, HBD 2, PSA 92.5, QED 0.55
Compound (SMILES): CCC(CO)NCC(O)COCc1ccc2c(c1)OCO2
InChIKey: ZXDVIZWTYWCKTO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 297.35, ALogP 0.65, HBA 6, HBD 3, PSA 80.18, QED 0.62
Compound (SMILES): CC(C)CNc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1
InChIKey: WPAONJKDYDHNOL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.86, ALogP 3.7, HBA 5, HBD 1, PSA 59.06, QED 0.91
Compound (SMILES): Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)no1
InChIKey: CYXDZJBHXVMVHX-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.66, ALogP 2.8, HBA 5, HBD 1, PSA 98.27, QED 0.69
Compound (SMILES): O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/NN1CCCCC1c1cccnc1
InChIKey: UCKILGJSJQZBJF-SAPNQHFASA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.5, ALogP 2.45, HBA 6, HBD 2, PSA 77.57, QED 0.46
Compound (SMILES): Cc1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)c1O
InChIKey: DCRITJZEEPMRKL-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 314.29, ALogP 2.47, HBA 6, HBD 1, PSA 82.06, QED 0.69
Compound (SMILES): CCC(=O)Oc1cc(C(C)(C)C)cc2cc(-c3nc(-c4ccc(OC)cc4OC)no3)c(=O)oc12
InChIKey: IYCUPNLXGQHUEX-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 478.5, ALogP 5.14, HBA 9, HBD 0, PSA 113.89, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N1CCc2ccccc21
InChIKey: VANMGDKLUBHVAW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.52, ALogP 3, HBA 3, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): CCOc1cc(/C=C2/N=C(C)C(C(=O)OC)=C2O)ccc1O
InChIKey: GINURDVDYLSAAK-YRNVUSSQSA-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 303.31, ALogP 2.59, HBA 6, HBD 2, PSA 88.35, QED 0.83
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CCCC(=O)N1CCCC1)NCc1ccco1
InChIKey: BHQJONRGUZJZMA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 454.55, ALogP 2.8, HBA 7, HBD 1, PSA 97.44, QED 0.39
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCCCCc1nnc(S)o1
InChIKey: LRBIBIPTPWBFOJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 367.43, ALogP 3.52, HBA 6, HBD 1, PSA 76.3, QED 0.41
Compound (SMILES): O=c1c2ccccc2nnn1CSc1ccccc1
InChIKey: RKBCQNQBEDNFSM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.33, ALogP 2.54, HBA 5, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): CCC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(C(C)(C)C)C1
InChIKey: NFRZVSOKIXLQQY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.39, ALogP 2.87, HBA 5, HBD 1, PSA 96.04, QED 0.68
Compound (SMILES): COc1cccc(OC)c1-c1nn2c(-c3ccccc3Cl)nnc2s1
InChIKey: CYWYAAPWVQSDNJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 372.84, ALogP 4.19, HBA 7, HBD 0, PSA 61.54, QED 0.54
Compound (SMILES): O=C(CN1CCC(O)(c2cccc(F)c2)CC1)NCCc1c[nH]c2ccccc12
InChIKey: ORDLEVWTUCIPAA-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 395.48, ALogP 2.95, HBA 3, HBD 3, PSA 68.36, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)c3ccccc3n3nncc23)c(OC)c1
InChIKey: JQNWOFMUDUPVQJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.38, ALogP 1.7, HBA 8, HBD 1, PSA 99.75, QED 0.57
Compound (SMILES): O=C(NNC1=Nc2ccccc2SC1)c1ccc(Cl)cc1
InChIKey: IENXZUWRUBNESG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 317.8, ALogP 3.41, HBA 4, HBD 2, PSA 53.49, QED 0.79
Compound (SMILES): O=C(COC(=O)/C=C/c1nc2ccccc2s1)Nc1cccc(Cl)c1Cl
InChIKey: YOWMWVQKGIISQK-CMDGGOBGSA-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 407.28, ALogP 4.8, HBA 5, HBD 1, PSA 68.29, QED 0.49
Compound (SMILES): Cc1nccc(-c2sc(-c3cccs3)nc2C)n1
InChIKey: XNBZHZUOHMKIBH-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 273.39, ALogP 3.95, HBA 5, HBD 0, PSA 38.67, QED 0.71
Compound (SMILES): COC(=O)C(C)Sc1nnc(Cc2cc(O)nc(O)n2)n1-c1ccc(Cl)cc1
InChIKey: MRCNDDUCNRIRIX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 421.87, ALogP 2.37, HBA 10, HBD 2, PSA 123.25, QED 0.46
Compound (SMILES): Oc1c2c(nc3c(-c4ccc(Cl)cc4)cnn13)CCCC2
InChIKey: GWWIKIUVSZYLLC-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 299.76, ALogP 3.63, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): CCOc1cc(-c2nc(-c3ccc(-c4ccc(C)cc4)nc3OC)no2)cc(OCC)c1OCC
InChIKey: OFYZQYAMWGFFBD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 475.55, ALogP 5.98, HBA 8, HBD 0, PSA 88.73, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)NC(c3nc4ccccc4[nH]3)C(C)C)CC2)cc1
InChIKey: MSNZOCOWBNVDLX-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 470.6, ALogP 3.49, HBA 5, HBD 2, PSA 104.39, QED 0.55
Compound (SMILES): Cc1nnc(Sc2cc(NCCO)c([N+](=O)[O-])c3nonc23)s1
InChIKey: ZHFIGTWQYGBRDE-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 354.37, ALogP 1.85, HBA 11, HBD 2, PSA 140.1, QED 0.5
Compound (SMILES): CCOC(=O)c1c(SCC(=O)Nc2nccs2)nc(C)c(C)c1C
InChIKey: JHZGWUMNYTYTDU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.48, ALogP 3.37, HBA 7, HBD 1, PSA 81.18, QED 0.62
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)cc1
InChIKey: ACBQVUUGZJLSLZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 451.91, ALogP 4.59, HBA 5, HBD 1, PSA 80.76, QED 0.59
Compound (SMILES): CCCCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3nnnn3CC)ccc2OC)cc1
InChIKey: NSXFJCDSAKVHQG-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 459.53, ALogP 3.13, HBA 9, HBD 1, PSA 125.3, QED 0.36
Compound (SMILES): N#Cc1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1
InChIKey: DQKZOKFHFAVVHO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 3.03, HBA 4, HBD 0, PSA 70.17, QED 0.63
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc(OC)c1
InChIKey: TUHLQMGQKSCTOH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.4, ALogP 2.46, HBA 5, HBD 2, PSA 93.73, QED 0.83
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2cccc(C(C)=O)c2)c1OC
InChIKey: CJLHFBKWIUHEQB-ZHACJKMWSA-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 325.36, ALogP 3.56, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): CCOc1cc(NC(=O)CCl)c(OCC)cc1NC(C)=O
InChIKey: VMSPWROLODMIKU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.77, ALogP 2.62, HBA 4, HBD 2, PSA 76.66, QED 0.76
Compound (SMILES): CN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NRMIDLYWEZDOJG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 328.41, ALogP 1.85, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): O=C(Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: DWIJPRWALNBUBP-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 478.89, ALogP 5.15, HBA 7, HBD 1, PSA 110.74, QED 0.31
Compound (SMILES): Cc1cc(C)cc(N2C(=O)CC(N3CCOCC3)C2=O)c1
InChIKey: YTVXTYTUNWZBPD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.35, ALogP 1.27, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): CCCCN1CN=C(S)N(CCc2ccc(OCC)c(OCC)c2)C1
InChIKey: QATJGCZZDUZVSN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 365.54, ALogP 3.65, HBA 5, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): COCCCN=C(S)NCCc1ccc(F)cc1
InChIKey: MCLIBSJREPHYBB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.37, ALogP 2.28, HBA 2, HBD 2, PSA 33.62, QED 0.34
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2cc3c(cc2C)N(C(C)=O)CCO3)c1
InChIKey: PPTUXTHEXUGFED-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.45, ALogP 2.74, HBA 5, HBD 1, PSA 92.78, QED 0.81
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)NC3CCCC(C)C3C)cc2CC1C
InChIKey: NTCKEVVPLWFMCB-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 435.59, ALogP 2.59, HBA 4, HBD 2, PSA 95.58, QED 0.72
Compound (SMILES): CCOc1cc2c(C#N)c(N3CCNCC3)nc(N)c2c(N)n1
InChIKey: YCUDOMCVZKVKEI-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 313.37, ALogP 0.47, HBA 8, HBD 3, PSA 126.11, QED 0.75
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1
InChIKey: YZLBFDGNVDNPIB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.72, ALogP 3.64, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): FC(F)(F)c1cnc(-c2cnc(-c3ccncc3)nc2)c(Cl)c1
InChIKey: OVHFPHYEKPDWAP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 336.7, ALogP 4.27, HBA 4, HBD 0, PSA 51.56, QED 0.7
Compound (SMILES): Cc1cnn(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1
InChIKey: UMODPOHVGSVALO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.38, ALogP 4.3, HBA 4, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): COC(=O)C(CCSC)NC(=O)CNS(=O)(=O)c1ccc(F)cc1
InChIKey: UXTIOQYFBROIQT-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.45, ALogP 0.51, HBA 6, HBD 2, PSA 101.57, QED 0.61
Compound (SMILES): Clc1ccc(C(c2nnnn2C2CCCC2)N2CCSCC2)cc1
InChIKey: IMIWDYRMURQUCO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.92, ALogP 3.58, HBA 6, HBD 0, PSA 46.84, QED 0.83
Compound (SMILES): CCC(C)(C(=O)NC1CCCCC1)N(C(=O)c1ccccn1)c1ccccc1
InChIKey: LKWGQLXEBZDIQR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.5, ALogP 4.35, HBA 3, HBD 1, PSA 62.3, QED 0.81