lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CC(=O)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BRZSYPWMWZAFHK-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 365.37, ALogP 1.16, HBA 6, HBD 2, PSA 127.64, QED 0.56
Compound (SMILES): Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: JHTBOVFZNCAYFZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): Cc1ccc(-c2nnc(S)nc2-c2ccc(C)cc2)cc1
InChIKey: ZYXMIZXTCAQENT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.4, ALogP 4.11, HBA 4, HBD 1, PSA 38.67, QED 0.72
Compound (SMILES): O=C(O)Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(C(=O)O)O2
InChIKey: LLRVIIZNKCRMGG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 445.37, ALogP 2.37, HBA 5, HBD 2, PSA 121.21, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3cn4c(n3)SCC4)c2)cc1
InChIKey: JOTPMZYYEQQVPN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 414.51, ALogP 3.42, HBA 6, HBD 2, PSA 93.09, QED 0.67
Compound (SMILES): Cc1cccc(N2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c1C
InChIKey: ZCVFDIOJHVODCZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 372.45, ALogP 2.35, HBA 6, HBD 0, PSA 79.54, QED 0.7
Compound (SMILES): CCC(CC)C(=O)c1c[nH]c(C(=O)NN)c1
InChIKey: VEUYKHJPBOBCRE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 223.28, ALogP 1.24, HBA 3, HBD 3, PSA 87.98, QED 0.3
Compound (SMILES): CCOc1ccccc1OCCn1nnc2ccccc21
InChIKey: IJFRHVQCJIXDPT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.33, ALogP 2.91, HBA 5, HBD 0, PSA 49.17, QED 0.7
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)c1
InChIKey: RQSVWTIRJNSGSP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.38, ALogP 2.42, HBA 4, HBD 1, PSA 67.87, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc([N+](=O)[O-])s2)cc1
InChIKey: QHZJAUSBDCWJCS-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 355.4, ALogP 1.28, HBA 6, HBD 2, PSA 132.4, QED 0.59
Compound (SMILES): COc1ccc(OC)c(-c2csc(NC(=O)CSc3ccccc3)n2)c1
InChIKey: ICMCJKMFUQYCEE-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 386.5, ALogP 4.56, HBA 6, HBD 1, PSA 60.45, QED 0.6
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Br)cc4)c3cc12
InChIKey: XZBVNZSCZGJTMA-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684, AID488861]
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 441.28, ALogP 5.6, HBA 4, HBD 1, PSA 80.65, QED 0.42
Compound (SMILES): Cc1ccnc(SCc2cn3c(C)cc(C)nc3n2)n1
InChIKey: BEMHYXCZFNHTPD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.38, ALogP 2.74, HBA 6, HBD 0, PSA 55.97, QED 0.55
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc2c(c1)OCCO2
InChIKey: WQFDXHJEKRATQX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 374.82, ALogP 3.2, HBA 5, HBD 1, PSA 60.03, QED 0.89
Compound (SMILES): CCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: APGBVWZEIHDYNV-LDADJPATSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.55, ALogP 4.18, HBA 5, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2ccc3cccc(F)c3n2)C1
InChIKey: CSFXMKTUYXBSRP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 392.43, ALogP 4.2, HBA 5, HBD 0, PSA 51.66, QED 0.62
Compound (SMILES): CCOC(=O)[N-]c1sn[n+](C)c1C
InChIKey: ZDRSZODSIFJIET-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 201.25, ALogP 1.44, HBA 4, HBD 0, PSA 57.17, QED 0.68
Compound (SMILES): CCC1=NN2C(=N)/C(=C/c3c(C)nn(-c4ccccc4)c3Cl)C(=O)N=C2S1
InChIKey: IWCYENBWEJPXTF-PNZWKLPWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.88, ALogP 3.86, HBA 6, HBD 1, PSA 86.7, QED 0.79
Compound (SMILES): Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)no1
InChIKey: LKSJZZSXJLKEIT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.45, ALogP 4.32, HBA 5, HBD 1, PSA 78.92, QED 0.88
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc3ncccc23)cc1Cl
InChIKey: GSKIPZYKEQFWJT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 326.78, ALogP 4.54, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC(=O)CN(C)CC(=O)Nc3c(C)cccc3C)cc2)cc1
InChIKey: KKOUJFULZDFGJB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 474.56, ALogP 4.07, HBA 5, HBD 3, PSA 99.77, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)CCCc2ccccc2)cc1OC
InChIKey: WEUJJGACVINPRF-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 299.37, ALogP 3.67, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4cccc(C)c4nc3s2)c1
InChIKey: RVVBRSJFLPNGQV-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.63, ALogP 6.08, HBA 4, HBD 1, PSA 62.3, QED 0.38
Compound (SMILES): COc1cc(CN2CCN(CC#Cc3ccccc3)CC2CCO)cc(OC)c1
InChIKey: UOXOGURMFXIKEV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.52, ALogP 2.62, HBA 5, HBD 1, PSA 45.17, QED 0.73
Compound (SMILES): COCCNc1nc(-c2cc(-c3ccc(Cl)cc3)on2)cc(C(C)C)n1
InChIKey: IIVCVCURGKZOIH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.86, ALogP 4.63, HBA 6, HBD 1, PSA 73.07, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)COC(=O)c2[nH]nc3ccccc23)cc1
InChIKey: HMFSDFXOVDNBSL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 352.35, ALogP 2.32, HBA 5, HBD 3, PSA 113.18, QED 0.61
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2Cc1ccc(F)cc1
InChIKey: RSBYPXDNOWULPX-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 397.41, ALogP 1.31, HBA 8, HBD 2, PSA 102.53, QED 0.46
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)N(C)Cc2ccccc2)c1C
InChIKey: OKSAQDSXCHDNCD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.39, ALogP 3.08, HBA 3, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)CSc2ccc3ccccc3c2)no1
InChIKey: BBXRMYRMSRLARV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.37, ALogP 3.87, HBA 4, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): CC1CCN(CCCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1
InChIKey: QXIBWINIROMDPX-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 394.52, ALogP 2.88, HBA 5, HBD 1, PSA 59.27, QED 0.68
Compound (SMILES): Cc1nc2sc(C(=O)O)c(N)c2c2c1COC(C)(C)C2
InChIKey: POWTZMPVRFFZOY-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 292.36, ALogP 2.74, HBA 5, HBD 2, PSA 85.44, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2cc(C)nn2-c2ccccc2)cc1
InChIKey: OQOBQQNGAFERQA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.38, ALogP 3.39, HBA 4, HBD 2, PSA 76.02, QED 0.77
Compound (SMILES): CCN1C(=O)/C(=C/Nc2ccccc2)N(c2ccccc2)C1=S
InChIKey: HGTDVAXKOZASRK-SSZFMOIBSA-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 323.42, ALogP 3.59, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): Cc1c(O)ccc(NS(=O)(=O)c2ccccc2)c1C
InChIKey: HVMIMYQWERMEDB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.35, ALogP 2.81, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2ccc(F)cc2F)cc1
InChIKey: RVUSENCRKXEQTF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 306.27, ALogP 3.4, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CSc1nc(N(C)NC(=O)c2ccc(Cl)cc2)c2ccccc2n1
InChIKey: BPXYMJLKACNGEX-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 358.85, ALogP 3.79, HBA 5, HBD 1, PSA 58.12, QED 0.44
Compound (SMILES): CC1CC(C)(C)N=C(S)N1CCCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: VNKDHXMWYMUAAC-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 377.51, ALogP 3.34, HBA 5, HBD 2, PSA 63.16, QED 0.77
Compound (SMILES): COc1ccc(CCNC(=O)c2sc(=S)n(C)c2N)cc1
InChIKey: ZZFFPSIOODLYOM-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 323.44, ALogP 2.38, HBA 6, HBD 2, PSA 69.28, QED 0.83
Compound (SMILES): CCOC(=O)C(C)Sc1nnc(-c2ccccc2O)n1-c1ccc(C)cc1
InChIKey: OZZBOUWJCBWIFV-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.47, ALogP 3.99, HBA 7, HBD 1, PSA 77.24, QED 0.51
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1nnc(C2CCCC2)s1
InChIKey: CQRDDDXWKGYVQC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.9, ALogP 4.6, HBA 6, HBD 1, PSA 72.7, QED 0.71
Compound (SMILES): Cc1cc(C)cc(OCc2nnc(SCC(=O)OC(C)C)o2)c1
InChIKey: OZJUTBZBPCURND-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 336.41, ALogP 3.31, HBA 7, HBD 0, PSA 74.45, QED 0.57
Compound (SMILES): CC(C)CC(c1nnnn1C(C)C)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: TZHKRJCKNNDDAQ-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 376.94, ALogP 3.82, HBA 6, HBD 0, PSA 50.08, QED 0.77
Compound (SMILES): N#Cc1cccnc1NCCOc1ccc(Cl)cc1
InChIKey: IMPYJKACYGMJID-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 273.72, ALogP 3.1, HBA 4, HBD 1, PSA 57.94, QED 0.85
Compound (SMILES): CCCSC1=C(C#N)C(c2ccccc2C)C(C(=O)OC)C(=O)N1
InChIKey: FCGYZQQVQOIDPU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.44, ALogP 2.88, HBA 5, HBD 1, PSA 79.19, QED 0.66
Compound (SMILES): CCOCCCNC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: GCDKIPRJYISBES-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.94, ALogP 2.97, HBA 5, HBD 1, PSA 75.02, QED 0.62
Compound (SMILES): Cn1c(N2CCCC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C
InChIKey: WYEBVMZZGRCMHZ-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 373.84, ALogP 1.74, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cc1nnc(SC(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)nc1O
InChIKey: GJMCBTQQYCJYRZ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 10617 nM (pChEMBL 4.96999979019165)
Descriptors: MW 421.31, ALogP 4.66, HBA 6, HBD 2, PSA 88, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)CSc2ccc3nnc(-c4ccc(F)cc4)n3n2)no1
InChIKey: RAOGUIYRSFJVCY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.4, ALogP 2.96, HBA 8, HBD 1, PSA 98.21, QED 0.53
Compound (SMILES): CCc1ccc(CNCc2ccc(F)cc2)cc1
InChIKey: SMKYAUMSQIBMSL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 243.32, ALogP 3.68, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): Cc1ccc(OCc2nnc(SCc3cc(O)nc4ccccc34)o2)cc1
InChIKey: GDRODLFQVMCOQC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.44, ALogP 4.5, HBA 7, HBD 1, PSA 81.27, QED 0.49
Compound (SMILES): COc1cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)cc(OC)c1O
InChIKey: WWZKMAKLFSFPOS-QNNYNMDTSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 457.51, ALogP 2.43, HBA 8, HBD 2, PSA 127.88, QED 0.65
Compound (SMILES): Cc1cc2c3nonc3ccc2n1-c1ccccc1
InChIKey: LVQIYCDNKKYDRW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 249.27, ALogP 3.48, HBA 4, HBD 0, PSA 43.85, QED 0.52
Compound (SMILES): CC(C)CNC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: QYMPSTVDEIZFCN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 375.44, ALogP 4.09, HBA 5, HBD 1, PSA 54.88, QED 0.61
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)COC)C1
InChIKey: YZVVYMGEWUAMKE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.43, ALogP 2.36, HBA 4, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): COCCN(CCOC)c1nc(S(=O)(=O)c2ccc(C)cc2)c(Cl)s1
InChIKey: JLPJPMSKFITNCL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.94, ALogP 3.04, HBA 7, HBD 0, PSA 68.73, QED 0.64
Compound (SMILES): OCc1nc(CO)n(Cc2ccccc2)n1
InChIKey: JBPPBQNBQDIYNX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 219.24, ALogP 0.31, HBA 5, HBD 2, PSA 71.17, QED 0.78
Compound (SMILES): Fc1ccc2[nH]c3c(NCc4ccccc4)ncnc3c2c1
InChIKey: IWXSCAADRHFFDE-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 292.32, ALogP 3.86, HBA 3, HBD 2, PSA 53.6, QED 0.6
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c1C
InChIKey: DNVHRUHYWZKFMW-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 398.46, ALogP 2.92, HBA 6, HBD 0, PSA 77.84, QED 0.5
Compound (SMILES): O=C(c1ccc(COc2ccccc2Br)o1)N1N=C(C(F)F)CC1(O)C(F)F
InChIKey: UYAGNELDKQZYBO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 465.2, ALogP 4.04, HBA 5, HBD 1, PSA 75.27, QED 0.65
Compound (SMILES): Cc1cc(C)cc(N(CCC(=O)Nc2nnc(C)s2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: CRXBRVDAPABEMK-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465, ALogP 4.34, HBA 6, HBD 1, PSA 92.26, QED 0.56
Compound (SMILES): O=C(OCc1csc(Nc2ccccc2)n1)c1ccc(Cl)cc1
InChIKey: GNURDSUHZNMDGV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.82, ALogP 4.9, HBA 5, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1ccc2c(c1)OCO2
InChIKey: AKIVAEMHBBAVNN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.35, ALogP 0.8, HBA 8, HBD 1, PSA 108.36, QED 0.62
Compound (SMILES): CCc1cccc(NC(=O)CCCSc2nc3ccccc3[nH]2)c1
InChIKey: VAVBZMDZTHRNEO-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 339.46, ALogP 4.64, HBA 3, HBD 2, PSA 57.78, QED 0.49
Compound (SMILES): CN(C)c1ccc(N/C=C/C(=O)c2ccco2)cc1
InChIKey: YFYMHEUFROPLBZ-MDZDMXLPSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 256.31, ALogP 3.15, HBA 4, HBD 1, PSA 45.48, QED 0.66
Compound (SMILES): CCCCC(=O)Nc1ccc(C)c(O)c1
InChIKey: UBBQCCRJUFDRKT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 207.27, ALogP 2.83, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): CC(c1ccccc1)C1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIKey: ZCCQODJOMKRZOE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 323.35, ALogP 3.07, HBA 3, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): CC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCCCC1
InChIKey: IDIJVXZFENPUHF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 350.46, ALogP 3.34, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): C=CCn1c(CCC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1C
InChIKey: COQILBREVIHZCJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 484.03, ALogP 5.04, HBA 6, HBD 2, PSA 88.91, QED 0.31
Compound (SMILES): Cc1c(-c2nn(C)c(=O)c3ccccc23)oc2ccc(F)cc2c1=O
InChIKey: OJGFIJSOTGXACX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.32, ALogP 3.15, HBA 5, HBD 0, PSA 65.1, QED 0.54
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NC2=NN(c3ccccc3)CC2)c1
InChIKey: VWMRTSFEBGGSPM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.4, ALogP 4.63, HBA 3, HBD 2, PSA 39.99, QED 0.46
Compound (SMILES): COC(=O)c1cn(NC(=O)/C=C/c2cccc(OC)c2OC)c(=O)c2ccccc12
InChIKey: ZEGYBUYORGMQSU-VAWYXSNFSA-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 408.41, ALogP 2.59, HBA 7, HBD 1, PSA 95.86, QED 0.5
Compound (SMILES): CCOC(=O)c1cnc(-c2ccccc2)nc1Oc1ccc(OC)cc1
InChIKey: NJCOQRLPVMVWEP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.37, ALogP 4.12, HBA 6, HBD 0, PSA 70.54, QED 0.62
Compound (SMILES): O=C(NCCO)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3
InChIKey: PTAHPORWUPMHGE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.77, ALogP 2.29, HBA 5, HBD 2, PSA 76.38, QED 0.76
Compound (SMILES): O=C(CSc1ccccc1F)NC(=O)NCc1ccco1
InChIKey: KHDHHNXOEBMYIS-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.33, ALogP 2.54, HBA 4, HBD 2, PSA 71.34, QED 0.83
Compound (SMILES): Cc1cc(C(=O)N2CCCC(C(=O)c3ccc4ccccc4c3)C2)nn1C
InChIKey: JXTKKLVSLDLCBG-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 361.45, ALogP 3.62, HBA 4, HBD 0, PSA 55.2, QED 0.67
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1N
InChIKey: CTENAVZLUIFZJC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.24, ALogP 2.04, HBA 6, HBD 1, PSA 83.03, QED 0.88
Compound (SMILES): O=C1N/C(=C/c2ccc(N3CCCC3)cc2)C(=O)N1c1ccccc1
InChIKey: PHFMDOMNZUSADB-NBVRZTHBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.39, ALogP 3.38, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): Cc1cc(C)cc(OP(C)(=O)Nc2ccc(SC(F)(F)F)cc2)c1
InChIKey: SLUZGJXTGTZSEH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.35, ALogP 6.23, HBA 3, HBD 1, PSA 38.33, QED 0.5
Compound (SMILES): CCOC(=O)C(NC(=O)c1ccccc1)(Nc1nnc(C)s1)C(F)(F)F
InChIKey: BWULONIMNSSXFO-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 388.37, ALogP 2.51, HBA 7, HBD 2, PSA 93.21, QED 0.58
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(c2ccccc2C)C2=C(O)CCCC2=N1
InChIKey: QYQLIKPVYVRRIX-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 382.49, ALogP 4.56, HBA 6, HBD 1, PSA 82.68, QED 0.75
Compound (SMILES): Cc1cccc(-c2noc(CCCC(=O)Nc3ccc(C(N)=O)cc3)n2)c1
InChIKey: AYVWWWTWXUWMKP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.41, ALogP 3.11, HBA 5, HBD 2, PSA 111.11, QED 0.67
Compound (SMILES): COc1cccc(C(=O)N2CCN(Cc3cc(Br)ccc3OC)CC2)c1.O=C(O)C(=O)O
InChIKey: HGMNKQSPAYKULL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.32, ALogP 3.42, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): CN(CC(=O)OCC(=O)NCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BQVLZYHPIDTUEO-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 410.88, ALogP 1.82, HBA 5, HBD 1, PSA 92.78, QED 0.67
Compound (SMILES): Oc1nc(/C=C/c2ccc(OC(F)F)cc2)nc2c1cnn2-c1ccccc1
InChIKey: VHARRHXYVHMWPX-DHZHZOJOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.35, ALogP 4.29, HBA 6, HBD 1, PSA 73.06, QED 0.56
Compound (SMILES): Cc1snnc1C(=O)NC(=S)Nc1ccccc1
InChIKey: KIEPWQSLXDTDTP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 278.36, ALogP 1.97, HBA 5, HBD 2, PSA 66.91, QED 0.82
Compound (SMILES): O=C(COc1ccccc1-c1ccccc1)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O
InChIKey: VXICDBYJGXJOPA-JCMHNJIXSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.53, ALogP 3.98, HBA 6, HBD 1, PSA 88.6, QED 0.51
Compound (SMILES): O=C(C1CCCO1)N1CCN(Cc2c(O)ccc3ccccc23)CC1
InChIKey: WQQUVOYAGTWXPT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.42, ALogP 2.37, HBA 4, HBD 1, PSA 53.01, QED 0.93
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCCC(C)C3)ccc12
InChIKey: PZXITPODVAZOPN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.43, ALogP 3.59, HBA 5, HBD 0, PSA 68.98, QED 0.51
Compound (SMILES): COc1ccc(-c2oc(NC(=O)CSc3nncn3C)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIKey: JBLCBTWLKVAQKG-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 475.53, ALogP 4.36, HBA 9, HBD 1, PSA 115.2, QED 0.37
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(NC3=NCCCS3)cc2)c1
InChIKey: JYFJRCDEQVLCJI-IZZDOVSWSA-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 352.46, ALogP 4.5, HBA 5, HBD 1, PSA 50.69, QED 0.64