lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cnc(C)cn3)ccc2N2CCCC2)cc1
InChIKey: WNUITZNHPTZKFS-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 467.55, ALogP 3.45, HBA 7, HBD 2, PSA 113.52, QED 0.55
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4Cc4ccccc4)C[C@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]314
InChIKey: PSPANKCQVWSVHM-PVVDWXEZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 504.63, ALogP 5.09, HBA 5, HBD 2, PSA 57.86, QED 0.41
Compound (SMILES): COCCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)nn(C)c1=O
InChIKey: JSMKJVGCWZALRP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.4, ALogP 2.92, HBA 6, HBD 0, PSA 70.42, QED 0.5
Compound (SMILES): CN(C)CCNC(=O)c1cc2sc3ccccc3c2s1.Cl
InChIKey: QQQZBWNLPVDHGP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.44, ALogP 3.41, HBA 4, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CCCCC1(C)Cc2ccccc2C(S)=N1
InChIKey: ZYPWORFMWGRPSP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 233.38, ALogP 3.87, HBA 1, HBD 1, PSA 12.36, QED 0.76
Compound (SMILES): Cc1ccc(N(CC(=O)N2CCN(C3CCCCC3)CC2)S(=O)(=O)c2cccnc2)cc1
InChIKey: DZGOQWQTHHWXQW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 456.61, ALogP 3.06, HBA 5, HBD 0, PSA 73.82, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)N2CCc3ccccc3C2)c1
InChIKey: CNZWHOVDWFGBOU-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 282.34, ALogP 3.29, HBA 2, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc2c3c(cccc13)CC2
InChIKey: DEMZCSNGGFFZAA-NTEUORMPSA-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 358.47, ALogP 4.46, HBA 2, HBD 2, PSA 41.13, QED 0.54
Compound (SMILES): CC(C)(C)C(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl
InChIKey: VUWOYHRBVFHJJE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.32, ALogP 4.78, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): COc1cccc(CCc2ccccc2OCC[C@@H]2C[C@@H](O)CN2C)c1.Cl
InChIKey: OUKRSTJUAQEATQ-GZJHNZOKSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.48, ALogP 3.31, HBA 4, HBD 1, PSA 41.93, QED 0.79
Compound (SMILES): SC1=NC2(CCCCC2)Cc2ccccc21
InChIKey: QYYVLDGAEAKTDX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 231.36, ALogP 3.62, HBA 1, HBD 1, PSA 12.36, QED 0.65
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1noc2c1CCCCC2
InChIKey: BRSHXJZQSXYQQI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.89, ALogP 4.71, HBA 5, HBD 1, PSA 72.95, QED 0.65
Compound (SMILES): Cc1ccc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)s1
InChIKey: YQQZIGBBAGVTHM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.43, ALogP 3.2, HBA 5, HBD 2, PSA 61.8, QED 0.88
Compound (SMILES): OCC1(CC2CCCCO2)CCN(Cc2nc3ccccc3[nH]2)CC1
InChIKey: FRYIUFZUFIPMBV-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 activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5308 nM (pChEMBL 5.275000095367432)
Descriptors: MW 343.47, ALogP 3.1, HBA 4, HBD 2, PSA 61.38, QED 0.88
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)o2)sc(C(C)=O)c1C
InChIKey: FXGGPVNDDMHFBV-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 446.51, ALogP 3.61, HBA 10, HBD 1, PSA 124.28, QED 0.31
Compound (SMILES): CC1Sc2ccc(C(=O)OCc3ccccc3Cl)cc2NC1=O
InChIKey: CUNIWPLMBQKIQP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 347.82, ALogP 4.13, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Cc1cccc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(O)nc12
InChIKey: ZGNBDMMCYCGUHD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 482.58, ALogP 4.47, HBA 7, HBD 1, PSA 88.96, QED 0.44
Compound (SMILES): CCc1ccc2c(c1)N=C(c1ccc(C)cc1)N=C(c1cccs1)N2
InChIKey: CAGDGJHMYDPDOS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.47, ALogP 5.57, HBA 4, HBD 1, PSA 36.75, QED 0.66
Compound (SMILES): COc1ccccc1Oc1ccc(S(=O)(=O)Nc2cccnc2)cc1
InChIKey: YPBLFFVWZZGYBR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 356.4, ALogP 3.68, HBA 5, HBD 1, PSA 77.52, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1C2CCC3C(CCC21)C3(Cl)Cl
InChIKey: MUZUZXBNNZQLPH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.7, ALogP 5.13, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): COc1ccc(Oc2ncc3nc(C)c(=O)n(Cc4cccs4)c3n2)cc1
InChIKey: PERALTUOAUXGIB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.43, ALogP 3.41, HBA 8, HBD 0, PSA 79.13, QED 0.53
Compound (SMILES): COc1ccc2cc3c(N)nn(C(=O)Cc4c[nH]c5ccccc45)c3nc2c1
InChIKey: RULKJOIVCPGCMR-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 371.4, ALogP 3.54, HBA 6, HBD 2, PSA 98.82, QED 0.51
Compound (SMILES): CC(C)(C)C(=O)OCCNc1nc(-c2ccccc2)nc2ccccc12
InChIKey: YLILNUSTSFYDJM-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 349.43, ALogP 4.3, HBA 5, HBD 1, PSA 64.11, QED 0.55
Compound (SMILES): COc1ccc(CN=C(S)Nc2cccc(C)c2C)cc1
InChIKey: HWZDGASMLUDYNY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.43, ALogP 4.21, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)c(C)o1
InChIKey: AVMKSJCYSAHBPQ-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 260.25, ALogP 3.06, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: DOIYDADRICFCFL-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 442.6, ALogP 4.87, HBA 5, HBD 1, PSA 60.03, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)N2CCOCC2)CC1
InChIKey: HJJYSHCBPPLTRG-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 298.38, ALogP 1.49, HBA 4, HBD 0, PSA 59.08, QED 0.74
Compound (SMILES): O=C(COc1ccccc1)NC(=S)Nc1cccc([N+](=O)[O-])c1
InChIKey: FFJXNBUWSZVOJO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.35, ALogP 2.49, HBA 5, HBD 2, PSA 93.5, QED 0.5
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)c2cnccn2)cc1
InChIKey: DHVJHVZEMKOIIF-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 299.33, ALogP 2.69, HBA 5, HBD 1, PSA 81.18, QED 0.65
Compound (SMILES): COc1cccc(C(c2c(O)n(C)c(SC)nc2=O)c2c(O)n(C)c(SC)nc2=O)c1
InChIKey: RXMAGYPCMQCOFK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.55, ALogP 1.92, HBA 11, HBD 2, PSA 119.47, QED 0.42
Compound (SMILES): C=CCSc1nnc(NC(=O)CSc2nc(O)cc(CCC)n2)s1
InChIKey: YTNVDMKFJCCYJC-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 383.52, ALogP 3, HBA 9, HBD 2, PSA 100.89, QED 0.29
Compound (SMILES): COc1ccc(-c2nc(CN3CCC(C(=O)NCCCN4CCN(c5ccccc5F)CC4)CC3)c(C)o2)cc1OC
InChIKey: BUMLMOVXHGVFEQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 579.72, ALogP 4.35, HBA 8, HBD 1, PSA 83.31, QED 0.34
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCC2)C1=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: DDLBKBMVMRXEPM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.36, ALogP 2.97, HBA 6, HBD 1, PSA 105.92, QED 0.34
Compound (SMILES): O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)NCc1ccc2c(c1)OCO2
InChIKey: CZJAIMJFUTZPQP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 420.45, ALogP 2.32, HBA 9, HBD 1, PSA 103.53, QED 0.47
Compound (SMILES): CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)c(OC)c2)n1C
InChIKey: ONQKYZVXYHMBGY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.45, ALogP 1.42, HBA 9, HBD 1, PSA 104.57, QED 0.5
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: MJTMHDVNFZKGED-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 323.18, ALogP 3.99, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4ccccc4)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: FOFZSBYICLUIEN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Radioligand Displacement. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 265900 nM (pChEMBL 3.5799999237060547)
Descriptors: MW 431.5, ALogP 5.8, HBA 5, HBD 1, PSA 60.13, QED 0.39
Compound (SMILES): Cc1ccc(C)c(NC(S)=NC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c1
InChIKey: SSAZWUSSMIDYKX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.82, ALogP 5.06, HBA 2, HBD 3, PSA 53.49, QED 0.26
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)/C(C#N)=C/c1ccc(O)c(OC)c1
InChIKey: MBAIMMGUMAISCU-WOJGMQOQSA-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 462.53, ALogP 5.16, HBA 7, HBD 2, PSA 108.65, QED 0.29
Compound (SMILES): Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)NC4(CCCCCC4)C3=O)c2C)no1
InChIKey: KITUVHPINKVCMM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.46, ALogP 3.22, HBA 6, HBD 1, PSA 97.44, QED 0.63
Compound (SMILES): O=c1[nH]c2nc(S)nc(S)c2[nH]1
InChIKey: SOQYJXVHBQVRDB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 200.25, ALogP 0.22, HBA 5, HBD 4, PSA 74.43, QED 0.28
Compound (SMILES): COC(=O)c1c(N=C(S)Nc2cc(OC)c(Cl)cc2OC)sc2c1CCCCC2
InChIKey: RPKHVWGDNYSVFX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 455, ALogP 5.5, HBA 6, HBD 2, PSA 69.15, QED 0.2
Compound (SMILES): CC(C)c1ccc(N2C(=O)N(Cc3ccccc3Cl)c3ccccc3S2(=O)=O)cc1
InChIKey: OCJCYNDREXAKGG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.95, ALogP 5.8, HBA 3, HBD 0, PSA 57.69, QED 0.51
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(Br)c1
InChIKey: BLDTYZZFONIEGV-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.38, ALogP 3.17, HBA 6, HBD 3, PSA 113.08, QED 0.47
Compound (SMILES): Nc1c(NCCc2ccccc2)c2ccccc2oc1=O
InChIKey: RCDGIBAZGMGOCN-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 = 3521 nM (pChEMBL 5.449999809265137)
Descriptors: MW 280.33, ALogP 3.03, HBA 4, HBD 2, PSA 68.26, QED 0.72
Compound (SMILES): CCc1ccc(OCC(=O)Nc2ccncc2)c(Br)c1
InChIKey: AUBVMUPEAOVNQS-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 335.2, ALogP 3.42, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)NCc1ccncc1
InChIKey: XXSQRDQEUWYIBJ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 326.81, ALogP 2.53, HBA 4, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3cccs3)sc2c1.O=C(O)C(=O)O
InChIKey: MLSASKHAVKNJEO-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 422.49, ALogP 5.04, HBA 7, HBD 1, PSA 83.64, QED 0.47
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCN(C(C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)c1
InChIKey: RQCNIXKYPMXHGD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 481.59, ALogP 4.13, HBA 4, HBD 1, PSA 69.72, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)NCCCN(C)C)cc1
InChIKey: DAFPTHXWZCKQGM-HAVVHWLPSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 476.53, ALogP 4, HBA 6, HBD 2, PSA 117.72, QED 0.2
Compound (SMILES): O=C(c1ccco1)N1N=C(c2ccc(Br)cc2)CC1(O)C(F)(F)F
InChIKey: DOVIZSXPDSIZAH-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 27110 nM (pChEMBL 4.570000171661377)
Descriptors: MW 403.15, ALogP 3.54, HBA 4, HBD 1, PSA 66.04, QED 0.83
Compound (SMILES): CCOc1ccc(CC(=O)Nc2c(C(N)=O)oc3ccccc23)cc1OCC
InChIKey: ARRPMFYEKBZOMJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.42, ALogP 3.51, HBA 5, HBD 2, PSA 103.79, QED 0.62
Compound (SMILES): Clc1ccc(OCC#CCN2CCOCC2)cc1.O=C(O)C(=O)O
InChIKey: YVRCAZWMSSNOTA-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 265.74, ALogP 2.05, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccco2)CC1)N1CCc2[nH]c3ccccc3c2C1
InChIKey: UNYDQEQZRCGSHK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.46, ALogP 2.1, HBA 4, HBD 1, PSA 72.79, QED 0.74
Compound (SMILES): CCN1CCN(C(=O)C(C)Nc2cc(Cl)c(OC)cc2OC)CC1
InChIKey: CCRQIVPKRVZJGE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.87, ALogP 2.32, HBA 5, HBD 1, PSA 54.04, QED 0.85
Compound (SMILES): Cc1cc(Cl)c(OCCn2ccnc2)c(Br)c1.O=C(O)C(=O)O
InChIKey: IBLLAYXVWLBUMY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.6, ALogP 3.69, HBA 3, HBD 0, PSA 27.05, QED 0.86
Compound (SMILES): CCN(CC)CCCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C
InChIKey: GPLXBBFJOMYIMW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.53, ALogP 2.6, HBA 6, HBD 1, PSA 68.5, QED 0.52
Compound (SMILES): CC(C)(C)C1=C(C#N)C(c2cccnc2)C(C#N)=C(N)O1
InChIKey: HCMFSJBNIXNKEC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.33, ALogP 2.71, HBA 5, HBD 1, PSA 95.72, QED 0.85
Compound (SMILES): O=C(Nc1ccc(CN2CCCCC2)cc1)c1cc(Br)ccc1Cl
InChIKey: NFPHDSCYIDUVIT-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 407.74, ALogP 5.34, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): Oc1cccc2nc3ccccc3nc12
InChIKey: SVRNCBGWUMMBQB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 196.21, ALogP 2.49, HBA 3, HBD 1, PSA 46.01, QED 0.56
Compound (SMILES): CCOc1ccc(NC(=O)Nc2ccc3nccnc3c2)cc1
InChIKey: CJZDEQNTXMKDDB-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 308.34, ALogP 3.67, HBA 4, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)C(C)(C)C)cc1
InChIKey: GATGGNBZVUAEFK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.57, ALogP 3.37, HBA 4, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): Oc1[nH]c(S)nc2nc(S)nc1-2
InChIKey: NDSUZZIWNBVBKW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 200.25, ALogP 0.59, HBA 6, HBD 4, PSA 74.69, QED 0.37
Compound (SMILES): O[C@@H](Cc1ccncc1)C(Cl)(Cl)Cl
InChIKey: NGTDJJKTGRNNAU-ZETCQYMHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 240.52, ALogP 2.36, HBA 2, HBD 1, PSA 33.12, QED 0.81
Compound (SMILES): COc1cc(NC(=O)C(C)C)c(OC)cc1N=C(S)NCCc1ccccc1
InChIKey: ZHCLOTTWMZZBMH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.53, ALogP 4.05, HBA 4, HBD 3, PSA 71.95, QED 0.35
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C(CC)CC)cc1
InChIKey: JHXUNUIAXSKPEP-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 263.34, ALogP 3.24, HBA 3, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): COc1cc(-c2nnc3sc(C4CCCCC4)nn23)cc(OC)c1OC
InChIKey: ZZTWZBDVRVOFDA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 374.47, ALogP 3.93, HBA 8, HBD 0, PSA 70.77, QED 0.67
Compound (SMILES): Cc1ccc(N2CC(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2=O)cc1
InChIKey: FRKXMKOEGOYXQT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.36, ALogP 3, HBA 5, HBD 0, PSA 89.75, QED 0.47
Compound (SMILES): Cc1oc2ccc(OCc3ccc(Cl)cc3Cl)cc2c1C(=O)O
InChIKey: VLNKGYVMUWTEAV-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Homo sapiens
UniProt: O43511
Assay: Inhibition of Pendrin (unknown origin) transfected in rat FRT cells assessed as reduction in Cl-/I- ions exchange by YFP fluorescence quenching assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 351.19, ALogP 5.33, HBA 3, HBD 1, PSA 59.67, QED 0.69
Compound (SMILES): O=C(O)CCC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCCC2
InChIKey: ITRHUIJAZOOGTM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.47, ALogP 4.07, HBA 4, HBD 3, PSA 95.5, QED 0.65
Compound (SMILES): C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1
InChIKey: ZYHMJXZULPZUED-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.48, ALogP 3.92, HBA 4, HBD 0, PSA 44.76, QED 0.73
Compound (SMILES): O=C(NCc1ccco1)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: SZWACQIGHQJETQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 344.37, ALogP 3.46, HBA 5, HBD 1, PSA 72.95, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)NC2CCN(Cc3nnnn3Cc3ccc(F)cc3)CC2)c1
InChIKey: ZQXQOFISQNXAPJ-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 439.5, ALogP 2.66, HBA 7, HBD 2, PSA 97.2, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)n1
InChIKey: BQRKTURWLVUUPM-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.98, ALogP 3, HBA 7, HBD 1, PSA 126.4, QED 0.5
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)Cn1cc2c(n1)CCCC2
InChIKey: GEKASRWHFBJQTG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.79, ALogP 3.36, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): Br.Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2ccc(C(=O)O)cc2)n1
InChIKey: WSOJTUFHUUTOJF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.52, ALogP 5.27, HBA 7, HBD 3, PSA 104.21, QED 0.38
Compound (SMILES): CCCC(=O)Nc1nn(CCC)c2nc3ccccc3cc12
InChIKey: OPMLPKQTOYWIOF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 296.37, ALogP 3.73, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): Cc1ccccc1C(=O)NNC(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: QYZYDUDBHXDXIK-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 382.27, ALogP 3.25, HBA 3, HBD 3, PSA 70.23, QED 0.55
Compound (SMILES): c1ccc(-c2csc(-c3ccncc3)n2)cc1
InChIKey: KDWADCDCAPDAQP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 238.32, ALogP 3.87, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): CN(C)c1cccc2c1c(NC(=O)Nc1ccccc1)nn2C
InChIKey: IXLBQQFFCVNEKR-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 309.37, ALogP 3.28, HBA 4, HBD 2, PSA 62.19, QED 0.78
Compound (SMILES): Cc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3cccc(C)c3)n2)cc1
InChIKey: WRFNDRNGYIEWKH-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 5348.44 nM (pChEMBL 5.269999980926514)
Descriptors: MW 453.57, ALogP 5.82, HBA 7, HBD 0, PSA 69.63, QED 0.29
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: HUTVLWQMPCADJV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.59, ALogP 2.62, HBA 5, HBD 0, PSA 87.23, QED 0.66
Compound (SMILES): CCOc1ccccc1-c1nnc(SCC(=O)NC2CC3CCC2C3)n1CC
InChIKey: CWPYVDQQUPMLSF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.55, ALogP 3.76, HBA 6, HBD 1, PSA 69.04, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(=O)NCc3ccccc3)c2)o1
InChIKey: OYZCPNSESUXTRK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.38, ALogP 3.77, HBA 3, HBD 2, PSA 71.34, QED 0.75
Compound (SMILES): CCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)Nc1ccccc1OC
InChIKey: UZBLKLZSJHOPQS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.46, ALogP 5.38, HBA 5, HBD 2, PSA 76.66, QED 0.53
Compound (SMILES): Cc1ccc(OCc2nnc(SCC(=O)CC(=O)Nc3ccccc3)o2)cc1
InChIKey: OQGCIWOTXMJEAV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.46, ALogP 3.65, HBA 7, HBD 1, PSA 94.32, QED 0.43