lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)NCC2OCCc3ccccc32)c(O)c1
InChIKey: WKBVYFRIOIMZBP-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 313.35, ALogP 2.44, HBA 4, HBD 2, PSA 67.79, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: CSKHWXZLDXSYSP-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 298.34, ALogP 4.14, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): O=C(Nc1ccn(-c2ccccc2)n1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: GJNXGTZWNHRTKC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.53, ALogP 3.69, HBA 5, HBD 1, PSA 84.3, QED 0.68
Compound (SMILES): O=C(O)c1ccc(C[S+]([O-])c2cccc(C(F)(F)F)c2)o1
InChIKey: IYSAIZCQEHKFBT-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 318.27, ALogP 3.3, HBA 3, HBD 1, PSA 73.5, QED 0.88
Compound (SMILES): N#CC(C#N)=C(Nc1ccc(F)cc1)SCc1cccc(F)c1
InChIKey: GADVEFHCFCYFLT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 327.36, ALogP 4.57, HBA 4, HBD 1, PSA 59.61, QED 0.82
Compound (SMILES): CCCOc1ccc(-c2csc(N)n2)cc1[N+](=O)[O-]
InChIKey: HYXQWTHANXPQHU-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 279.32, ALogP 3.09, HBA 6, HBD 1, PSA 91.28, QED 0.67
Compound (SMILES): CC(C)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)cc1
InChIKey: HXZJLXOBJVKRCC-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 415.54, ALogP 4.75, HBA 4, HBD 0, PSA 45.67, QED 0.58
Compound (SMILES): CC(C)Cc1nc(Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2nnn(Cc3ccccc3)c2n1
InChIKey: VHIZNIQAWOPSPS-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 491.62, ALogP 4, HBA 8, HBD 1, PSA 105.9, QED 0.4
Compound (SMILES): COc1ccc(/C=C2/C(=O)ON=C2c2ccccc2)cc1OC
InChIKey: UEZHWVANBSLPDF-GXDHUFHOSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 3.05, HBA 5, HBD 0, PSA 57.12, QED 0.64
Compound (SMILES): Cc1ccc(C)c(-n2nnnc2SCC(=O)c2ccc3c(c2)NC(=O)CO3)c1
InChIKey: KFFVCIJIPHWSOA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.44, ALogP 2.59, HBA 8, HBD 1, PSA 99, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc(C3C(C#N)=C(N)Oc4[nH]nc(C)c43)o2)cc1
InChIKey: XPFYZPQFFRMZKY-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 332.36, ALogP 3.5, HBA 5, HBD 2, PSA 100.86, QED 0.75
Compound (SMILES): COc1ccc(Cn2c(C3CC3)nc3ccc(NC(=O)c4ccco4)cc3c2=O)cc1
InChIKey: LPFNKZLAUCROSG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.45, ALogP 4.18, HBA 6, HBD 1, PSA 86.36, QED 0.51
Compound (SMILES): COCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc21
InChIKey: QVCVYPWCJYUOSF-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 461.48, ALogP 1.82, HBA 9, HBD 2, PSA 119.94, QED 0.32
Compound (SMILES): CCC(/C=C1\Sc2ccc(OC)cc2N1CCCS(=O)(=O)[O-])=C\c1sc2ccc(OC)cc2[n+]1CC
InChIKey: BPVXRCNZOAFWOB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 546.74, ALogP 5.41, HBA 8, HBD 0, PSA 82.78, QED 0.25
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)NC2=O)c1
InChIKey: JSDGALRULUIFBR-PDGQHHTCSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 470.6, ALogP 3.28, HBA 7, HBD 1, PSA 84.3, QED 0.46
Compound (SMILES): COc1ccc(C2=NN(c3ccccc3)C(=O)/C2=C\c2ccc(O)c(OC)c2)cc1
InChIKey: AGIHMWDHSMXRHE-ZHZULCJRSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.43, ALogP 4.24, HBA 5, HBD 1, PSA 71.36, QED 0.65
Compound (SMILES): C=C(C)COc1ccc(-c2[nH]nc(C)c2-c2ccccc2)c(O)c1
InChIKey: VAXWGBXCSPXBFY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.39, ALogP 4.71, HBA 3, HBD 2, PSA 58.14, QED 0.67
Compound (SMILES): Nc1cc(N)cc(-c2nc3ccccc3[nH]2)c1
InChIKey: OWACAQHQSRMSEQ-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 224.27, ALogP 2.39, HBA 3, HBD 3, PSA 80.72, QED 0.56
Compound (SMILES): CCCCSc1nc(N)c(C#N)c(-c2cccs2)c1C#N
InChIKey: GXEDYTAITJVCFK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.44, ALogP 4.03, HBA 6, HBD 1, PSA 86.49, QED 0.66
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1
InChIKey: NEPUZNUSGOMFAN-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 357.37, ALogP 3.72, HBA 4, HBD 1, PSA 72.47, QED 0.61
Compound (SMILES): Cc1ccc(C)c(NC(S)=NC(NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)c1
InChIKey: ONTVJSXGROTINI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2491]
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 460.81, ALogP 5.62, HBA 3, HBD 3, PSA 62.72, QED 0.23
Compound (SMILES): COc1ccc(C(=O)NC(C)c2ccccc2)cc1Br
InChIKey: QQFJHXRLNLRJTA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.21, ALogP 3.95, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CCOC(=O)C1CCCN(c2cc(C)nc3cc(-c4ccc(F)cc4)nn23)C1
InChIKey: IQLDQCZQUPNOTH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.44, ALogP 3.62, HBA 6, HBD 0, PSA 59.73, QED 0.65
Compound (SMILES): O=C(CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccco1)N1CCc2ccccc2C1
InChIKey: SURXHCPTUKXCSZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 496.59, ALogP 5.12, HBA 7, HBD 1, PSA 84.39, QED 0.33
Compound (SMILES): CCCN1C=CC(=C/C=C(\C#N)C(=O)OCC)C=C1
InChIKey: QNMANEVQXXHPNY-MKMNVTDBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.32, ALogP 2.68, HBA 4, HBD 0, PSA 53.33, QED 0.43
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccccc2C(N)=O)n1
InChIKey: IHWGUPNIHHXKQR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.41, ALogP 2.4, HBA 5, HBD 2, PSA 108.87, QED 0.81
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(C(C)C)c(O)cc3C)c2c1
InChIKey: MIOFGYQKSYDPBN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.91, ALogP 6.93, HBA 4, HBD 2, PSA 54.38, QED 0.28
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc2c(c1)OCO2
InChIKey: ITIBNIJXGYOKFS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 437.91, ALogP 2.01, HBA 6, HBD 1, PSA 88.18, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)cc1C
InChIKey: IVRQNFFWKFRUPF-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 457.55, ALogP 3.27, HBA 6, HBD 1, PSA 101.62, QED 0.63
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3ccc4nc(-c5ccco5)c(-c5ccco5)nc4c3)CC2)c1
InChIKey: IRUZPVLQKHTOLY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 478.55, ALogP 5.73, HBA 6, HBD 0, PSA 75.61, QED 0.33
Compound (SMILES): O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc2ncsc2c1
InChIKey: HOSOLHNYKKUFGB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.46, ALogP 2.8, HBA 6, HBD 0, PSA 62.74, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)N1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1
InChIKey: YFCXVHZTMWWKLE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 499.39, ALogP 3.06, HBA 7, HBD 0, PSA 83.7, QED 0.43
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCc2ccccc21
InChIKey: UERFTSSINPQVDF-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 81100 nM (pChEMBL 4.090000152587891)
Descriptors: MW 428.54, ALogP 2.68, HBA 6, HBD 0, PSA 83.47, QED 0.64
Compound (SMILES): CCN(C(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3)c1ccc(C)c(C)c1
InChIKey: VWAKBHHOLIWNLY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.9, ALogP 5.66, HBA 2, HBD 0, PSA 33.2, QED 0.59
Compound (SMILES): O=C1CC(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1
InChIKey: HLGVWDSKISYREV-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 281.27, ALogP 2.74, HBA 4, HBD 0, PSA 75.81, QED 0.64
Compound (SMILES): Cc1cccc(-n2c(S)nnc2-c2csc3ccccc23)c1
InChIKey: ZBGPPCBUIFBRNH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.45, ALogP 4.75, HBA 5, HBD 1, PSA 30.71, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)c1
InChIKey: IHOZZJYLNKMDSJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.44, ALogP 4.13, HBA 8, HBD 1, PSA 103.28, QED 0.46
Compound (SMILES): O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12
InChIKey: WGUAPOVFDKLQGB-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  1640 nM (pChEMBL 5.784999847412109)
Descriptors: MW 310.69, ALogP 2.49, HBA 5, HBD 3, PSA 112.7, QED 0.33
Compound (SMILES): COc1ccc(-c2oc3ccccc3c(=O)c2OC(=O)c2ccc(C)cc2)cc1
InChIKey: KWRKHQIZMYNVDN-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 386.4, ALogP 5, HBA 5, HBD 0, PSA 65.74, QED 0.46
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NC(C)C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)c1
InChIKey: QFZJXKVFTRRMFR-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 465.6, ALogP 4.89, HBA 5, HBD 2, PSA 88.16, QED 0.42
Compound (SMILES): COc1ccc2cc3c(N)nn(C(=O)c4cccc(F)c4)c3nc2c1
InChIKey: CXHZJRFIQCUFSQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 336.33, ALogP 3, HBA 6, HBD 1, PSA 83.03, QED 0.61
Compound (SMILES): CCc1c(C)nc2cc(-c3cccc(Br)c3)nn2c1O
InChIKey: JKYMXZMXKMAMFK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.2, ALogP 3.74, HBA 4, HBD 1, PSA 50.42, QED 0.78
Compound (SMILES): CCN1CCN(C2=C(NS(=O)(=O)c3ccc(C)cc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: CTTGJLPYZZTLOJ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4183 nM (pChEMBL 5.380000114440918)
Descriptors: MW 439.54, ALogP 2.2, HBA 6, HBD 1, PSA 86.79, QED 0.77
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIKey: ZXLREDGBXLLCOC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2493]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 435.51, ALogP 4.03, HBA 8, HBD 1, PSA 95.07, QED 0.42
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)C4CCCCC4C3=O)cc21
InChIKey: GSZSALXXHPXCHN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.46, ALogP 3.37, HBA 5, HBD 1, PSA 75.71, QED 0.49
Compound (SMILES): COc1cc(SC)ccc1C(=O)N1CCN(c2ccc(O)cc2)CC1
InChIKey: PNBZQZXPNHSYHK-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 358.46, ALogP 3.09, HBA 5, HBD 1, PSA 53.01, QED 0.85
Compound (SMILES): CCOC(=O)c1ccc2c(c1)N(Cc1ccccc1C)C(=O)c1ccccc1[S+]2[O-]
InChIKey: YJUKXMOXXQATBG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.5, ALogP 4.5, HBA 4, HBD 0, PSA 69.67, QED 0.46
Compound (SMILES): Cc1ccccc1OCC(=O)NNC(=S)NC(=O)c1ccco1
InChIKey: RXXAIWPYSNDLAL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.37, ALogP 1.3, HBA 5, HBD 3, PSA 92.6, QED 0.58
Compound (SMILES): CN(C)C(=O)CCc1nc(-c2ccc(C(C)(C)C)cc2)no1
InChIKey: NXHAXIRXWHSYTI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.39, ALogP 3.05, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): N#CC1=C2SCN(Cc3ccco3)CN2C(=O)CC1c1c(F)cccc1Cl
InChIKey: LMBGBDODUXOJQH-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 403.87, ALogP 4.29, HBA 5, HBD 0, PSA 60.48, QED 0.76
Compound (SMILES): CC(c1ccccc1)C1C(C#N)=C(N)SC(N)=C1C#N
InChIKey: NOCKQMOIGSIBGQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.37, ALogP 2.54, HBA 5, HBD 2, PSA 99.62, QED 0.87
Compound (SMILES): CCCn1c(-c2ccc(OC)cc2)nc2nc3ccccc3nc21
InChIKey: FFNDQAITXYXHQB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.38, ALogP 4.07, HBA 5, HBD 0, PSA 52.83, QED 0.57
Compound (SMILES): CCN1CCN(Cc2c(O)ccc3c(=O)c(-c4ccccc4OC)coc23)CC1
InChIKey: HNJGSVLTNYDANM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.47, ALogP 3.31, HBA 6, HBD 1, PSA 66.15, QED 0.72
Compound (SMILES): O=C(c1cc(C(=O)NCc2ccccc2)c(=O)n(Cc2ccccc2)c1)c1cc(Cl)ccc1O
InChIKey: BLNVTRUCCCLLNE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 472.93, ALogP 4.42, HBA 5, HBD 2, PSA 88.4, QED 0.39
Compound (SMILES): Sc1nnc(NCCCN2CCOCC2)s1
InChIKey: MYSLHXSJJRCBGO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.39, ALogP 0.96, HBA 7, HBD 2, PSA 50.28, QED 0.61
Compound (SMILES): CCCc1cc(C(=O)Nc2cc(OC)c(Cl)cc2OC)no1
InChIKey: STAKNTBCLFFFTI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.76, ALogP 3.55, HBA 5, HBD 1, PSA 73.59, QED 0.88
Compound (SMILES): O=C(O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: IZEIESVXVPLADJ-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 366.34, ALogP 2.47, HBA 6, HBD 1, PSA 97.22, QED 0.82
Compound (SMILES): CSc1nc(NCc2ccccc2)c2c3c(sc2n1)CN(C)CC3
InChIKey: HVPTYPCHZLMTBD-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 356.52, ALogP 4.01, HBA 6, HBD 1, PSA 41.05, QED 0.56
Compound (SMILES): CCCOC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(O)cc2O)cc1
InChIKey: CRPJJPYSSBAAHW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 354.36, ALogP 3.85, HBA 6, HBD 3, PSA 104.67, QED 0.58
Compound (SMILES): O=C(CCn1c2c(c3ccccc31)CCCC2)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: CCSNJERMAQFWPG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 406.44, ALogP 3.28, HBA 5, HBD 2, PSA 106.27, QED 0.5
Compound (SMILES): Cn1c2ccccc2c2c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cn(C3CCCCC3)c(=O)c21
InChIKey: VMNVIXIYVIMKFR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.57, ALogP 4.19, HBA 6, HBD 0, PSA 80.69, QED 0.43
Compound (SMILES): Cn1c(C(=O)NCCCN2CCCCCC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: RVKMBOMZBXZPDJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.52, ALogP 3.03, HBA 5, HBD 1, PSA 59.27, QED 0.68
Compound (SMILES): CN(C=[N+](C)C)c1cccc2c1C(=O)c1ccccc1C2=O.[Cl-]
InChIKey: AYSCDUFCEXUMGS-UHFFFAOYSA-M
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.35, ALogP 2.2, HBA 2, HBD 0, PSA 40.39, QED 0.41
Compound (SMILES): Clc1ccc(-c2cc3ccccc3nc2N2CCOCC2)cc1
InChIKey: MOJDOVILLUVRPK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 324.81, ALogP 4.39, HBA 3, HBD 0, PSA 25.36, QED 0.7
Compound (SMILES): CC1CCCCC1NC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: YOKQKZGQJXQEEX-VQHVLOKHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.4, ALogP 2.67, HBA 5, HBD 1, PSA 73.86, QED 0.66
Compound (SMILES): Cc1ccc(Nc2nc(CSc3nnc(-c4cccs4)o3)cs2)cc1
InChIKey: MHQIQHITMOMKKW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 386.53, ALogP 5.6, HBA 8, HBD 1, PSA 63.84, QED 0.44
Compound (SMILES): CCC(NC(C)c1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: VGVRPXDWSAJPOU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.37, ALogP 2.05, HBA 4, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): COc1ccc2c(C(=O)CCl)c[nH]c2c1
InChIKey: KCKIWBIWXRTIEM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 223.66, ALogP 2.6, HBA 2, HBD 1, PSA 42.09, QED 0.64
Compound (SMILES): CCn1nnc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)n1
InChIKey: SCHXFDFTQJLIAJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 376.83, ALogP 2.73, HBA 7, HBD 2, PSA 97.87, QED 0.68
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1ccc2nc(SCc3cccc4ccccc34)sc2c1
InChIKey: QEDGILHXYBACHW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 477.64, ALogP 5.6, HBA 8, HBD 1, PSA 72.7, QED 0.31
Compound (SMILES): Clc1ccc(OCCOCCOc2cccc3cccnc23)c(Br)c1
InChIKey: PKEWSUMWMHHKLB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.71, ALogP 5.13, HBA 4, HBD 0, PSA 40.58, QED 0.47
Compound (SMILES): Nc1c(Br)cc2oc(-c3ccccc3)nc2c1Br
InChIKey: YXHPZBKRNNWMLV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 368.03, ALogP 4.6, HBA 3, HBD 1, PSA 52.05, QED 0.64
Compound (SMILES): CC1CCN(C(=O)COC(=O)c2cc3ccccc3cc2O)CC1
InChIKey: FNJJBUJUTCSQHD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.38, ALogP 2.96, HBA 4, HBD 1, PSA 66.84, QED 0.88
Compound (SMILES): O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)NCc1ccc2c(c1)OCO2
InChIKey: GFQAJAJPYCKMRE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 473.41, ALogP 4.05, HBA 7, HBD 2, PSA 98.78, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(N=Nc3ccc(O)cc3)cc2)cc1
InChIKey: HYRBPEPJMDRFKR-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 367.43, ALogP 4.92, HBA 5, HBD 2, PSA 91.12, QED 0.63
Compound (SMILES): CCCCCn1cc[n+](C2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
InChIKey: CVWXODFBKWPROK-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 = 2582 nM (pChEMBL 5.590000152587891)
Descriptors: MW 449.53, ALogP 3.98, HBA 5, HBD 0, PSA 91.19, QED 0.38
Compound (SMILES): Cc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)c(C)n1C
InChIKey: HCIXPKJBPURXRO-NTEUORMPSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 276.34, ALogP 3.58, HBA 3, HBD 1, PSA 57.4, QED 0.73
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1.Cl
InChIKey: UEFWSPWIMWIHQH-ORODDYLBSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 909.15, ALogP 1.06, HBA 20, HBD 4, PSA 259.18, QED 0.06
Compound (SMILES): CCC(C)(C)C1CCC(=NNc2nc3ccccc3[nH]2)CC1
InChIKey: SKFNQKMRLQLJNG-STZFKDTASA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 298.43, ALogP 4.96, HBA 3, HBD 2, PSA 53.07, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)NC1c1cc(C)ccc1C
InChIKey: ADZIFSDZYDYNQJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 453.59, ALogP 4.88, HBA 6, HBD 2, PSA 80.32, QED 0.41
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)Cn2c(-c3ccc(F)cc3)[n+](C)c3ccccc32)C1.[Cl-]
InChIKey: WWBZUKFCMRMEDN-UHFFFAOYSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 423.55, ALogP 5.28, HBA 3, HBD 0, PSA 35.11, QED 0.41
Compound (SMILES): O=C(NC(=S)Nc1ccccn1)c1ccc([N+](=O)[O-])cc1
InChIKey: KDCNTNXEHBRVFE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 302.31, ALogP 2.12, HBA 5, HBD 2, PSA 97.16, QED 0.51
Compound (SMILES): Cl.NCC12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2
InChIKey: STJZVRFRDXOIPA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 275.82, ALogP 4.14, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): O=C(NCc1ccco1)/C(=C/c1ccc(C(F)(F)F)cc1)c1nc2ccccc2[nH]1
InChIKey: UVYKWDIHLKBFSR-SFQUDFHCSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 411.38, ALogP 5.03, HBA 3, HBD 2, PSA 70.92, QED 0.45
Compound (SMILES): COc1ccccc1CN(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccncc1
InChIKey: PMPQVYBWMCLGMZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.51, ALogP 4.13, HBA 5, HBD 1, PSA 84.67, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1ccc2ccccc2n1
InChIKey: FVENWUDFYHYMRR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.39, ALogP 3.32, HBA 4, HBD 1, PSA 54.46, QED 0.8
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(NCCCNC(=O)CCC(=O)O)nc2c1
InChIKey: ZCHWJXNWZFKCGU-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.41, ALogP 2.51, HBA 5, HBD 3, PSA 115.11, QED 0.63
Compound (SMILES): O=[N+]([O-])/C=C\c1ccc(N2CCCC2)c(F)c1
InChIKey: OWWJCOWRPZOEHI-YVMONPNESA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 13431 nM (pChEMBL 4.869999885559082)
Descriptors: MW 236.25, ALogP 2.67, HBA 3, HBD 0, PSA 46.38, QED 0.6
Compound (SMILES): CNC(CC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIKey: FQIHYTIJLIRZDF-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 325.58, ALogP 3.13, HBA 4, HBD 1, PSA 72.24, QED 0.39
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)sc(C)c1C
InChIKey: DOBIKIYRRVBZLV-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 447.54, ALogP 3.26, HBA 10, HBD 1, PSA 108.23, QED 0.41
Compound (SMILES): Cc1ccc(C)c(NC(S)=NNC(=O)c2csc3c2CCC(C)C3)c1
InChIKey: JOMXVHAQPUVBCQ-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 373.55, ALogP 4.53, HBA 3, HBD 3, PSA 53.49, QED 0.32
Compound (SMILES): CCOc1ccc(-c2nnc(NC(=O)CCCOc3cccc(C)c3)o2)cc1
InChIKey: FCTJFQWRZRXNKE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.43, ALogP 4.24, HBA 6, HBD 1, PSA 86.48, QED 0.56
Compound (SMILES): O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)c1ccco1
InChIKey: JHERMBZHKYZGIF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.49, ALogP 3.44, HBA 6, HBD 1, PSA 92.51, QED 0.7
Compound (SMILES): COc1ccc(CCNc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1OC
InChIKey: DNQTUYNIQNJZPG-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.37, ALogP 4.43, HBA 6, HBD 1, PSA 69.41, QED 0.64