lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCCc2ccccc21
InChIKey: QWYKLGMNDCUFBC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.44, ALogP 3.65, HBA 4, HBD 2, PSA 74.43, QED 0.68
Compound (SMILES): COc1cccc(-n2nnc3c(=O)n(Cc4ccc(Br)cc4)cnc32)c1
InChIKey: KIWACPYNWRTQSB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.25, ALogP 2.8, HBA 7, HBD 0, PSA 74.83, QED 0.52
Compound (SMILES): Cc1ccccc1OCCCC(=O)NC1CCCCC1
InChIKey: QUEPVLVGZWBHPS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.39, ALogP 3.6, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): O=C(Nc1ccc(-n2cnnn2)cc1)C1CCCN1C(=O)NC1CCCCC1
InChIKey: FLTKEMQAHQWTOK-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 383.46, ALogP 2.11, HBA 6, HBD 2, PSA 105.04, QED 0.84
Compound (SMILES): CC1(C)C(=O)OC(c2cccs2)C(C)(C)C1=O
InChIKey: QKEGOIQMKCUPLZ-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 252.34, ALogP 2.97, HBA 4, HBD 0, PSA 43.37, QED 0.57
Compound (SMILES): CCC(N=C(S)NC1CCCCC1)c1ccc(C)cc1
InChIKey: CPXKBJJTCAILMC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.48, ALogP 4.65, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): CN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1.Cl
InChIKey: QDSZNGMTZARZCC-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 291.44, ALogP 1.32, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): c1ccc(C(c2nnnn2C2CCCC2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: BCEMHADMTHMVGL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 388.52, ALogP 3.7, HBA 6, HBD 0, PSA 50.08, QED 0.67
Compound (SMILES): CCOc1ccc(-c2ccc(SCC(=O)NC3CCCCC3)nn2)cc1
InChIKey: MYUMGRCPXLLNIV-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 371.51, ALogP 4.08, HBA 5, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): COc1ccccc1CNc1ncnc2c1nnn2Cc1ccccc1
InChIKey: JISRQFYNSLEHAN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.39, ALogP 2.89, HBA 7, HBD 1, PSA 77.75, QED 0.58
Compound (SMILES): O=C1/C(=C/C=C/c2ccccc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: WNPZOZGDQWKCNS-JHLWKMQHSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  809 nM (pChEMBL 6.0920000076293945)
Descriptors: MW 355.46, ALogP 2.33, HBA 5, HBD 1, PSA 74.68, QED 0.5
Compound (SMILES): COc1ccccc1-n1c(S)nnc1-c1cn(C)nc1C
InChIKey: GFKNQTAYZDYWHT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.38, ALogP 2.27, HBA 7, HBD 1, PSA 57.76, QED 0.75
Compound (SMILES): CC(NC(=O)CNC(=O)OCc1ccccc1)C(=O)N1CC(O)CC1C(=O)OCc1ccccc1
InChIKey: WSENEVDQXCUGGQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 483.52, ALogP 1.12, HBA 7, HBD 3, PSA 134.27, QED 0.46
Compound (SMILES): Brc1ccc2ncc(Br)cc2c1
InChIKey: CYLMMNPZLQGNEW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.95, ALogP 3.76, HBA 1, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): C#CCn1c(C)cc(C)c(S(=O)(=O)c2ccccc2)c1=O
InChIKey: LCEJCGXGBVTNLH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.37, ALogP 1.93, HBA 4, HBD 0, PSA 56.14, QED 0.81
Compound (SMILES): CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2cccs2)cc1
InChIKey: JFIPTBULLKISNK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 451.55, ALogP 4.4, HBA 7, HBD 1, PSA 84.66, QED 0.46
Compound (SMILES): COc1ccc(OC)c(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIKey: PRORXARYIBTHOY-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 500.57, ALogP 3.23, HBA 7, HBD 1, PSA 103.4, QED 0.43
Compound (SMILES): CCCCCCc1nc2c(O)nc3ccccc3c2o1
InChIKey: WTFWDDIIURWLMW-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 270.33, ALogP 4.2, HBA 4, HBD 1, PSA 59.15, QED 0.71
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1S(=O)(=O)N1CCCc2ccccc21
InChIKey: JRFLUPINOSVZMS-PKNBQFBNSA-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 373.43, ALogP 2.93, HBA 4, HBD 1, PSA 83.91, QED 0.81
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/CC)NC(C)c2ccccc2)C1=O
InChIKey: DITHLPMPCCHYPA-CCEZHUSRSA-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 327.38, ALogP 2.27, HBA 4, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OC)c1OC
InChIKey: LUMDPXXCOXMGKB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.33, ALogP 3.18, HBA 5, HBD 0, PSA 61.83, QED 0.64
Compound (SMILES): C[C@@H](C(=O)NCc1ccccc1)N1C(=O)C2CC=CCC2C1=O
InChIKey: NZROPEOKQRKBDT-GRTSSRMGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.37, ALogP 1.64, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): CCc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIKey: CAYVVVBZIJSJGV-NTEUORMPSA-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 343.45, ALogP 3.4, HBA 3, HBD 0, PSA 54.45, QED 0.6
Compound (SMILES): CC1CN(S(=O)(=O)c2ccc(F)cc2)C(C)N1C(=O)N1CCOCC1
InChIKey: WSBPIKKXKHDOFO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 371.43, ALogP 1.32, HBA 4, HBD 0, PSA 70.16, QED 0.79
Compound (SMILES): Cc1ccccc1NC(=O)C1CCCN1/C=C/C(=O)C(F)(F)F
InChIKey: MEHHQQRKKPKTMC-CSKARUKUSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.32, ALogP 3.04, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CON(c1nc(N(C)C)nc(N(C)C)n1)S(=O)(=O)c1ccccc1Cl
InChIKey: YHNHWNZBWGMXCV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.87, ALogP 1.41, HBA 8, HBD 0, PSA 91.76, QED 0.69
Compound (SMILES): Cc1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2)[nH]n1
InChIKey: NEBUCBBLXVCXJQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.44, ALogP 3.35, HBA 4, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCOCC1
InChIKey: LKWCJCYQYFZSQT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.86, ALogP 2.56, HBA 5, HBD 2, PSA 84.66, QED 0.81
Compound (SMILES): CCCCCc1ccc(-c2nnc(N)s2)cc1
InChIKey: LWVUAUKYRCXIKQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 247.37, ALogP 3.52, HBA 4, HBD 1, PSA 51.8, QED 0.82
Compound (SMILES): O=S(=O)(Cc1ccc(Cl)cc1)c1ncc(CO)n1Cc1ccccc1
InChIKey: TUDYPJSJXPLTFD-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 376.87, ALogP 3.05, HBA 5, HBD 1, PSA 72.19, QED 0.72
Compound (SMILES): [O-][N+]1=C(c2cccs2)CN(O)C1
InChIKey: MBTLLKXFJYNOGC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 184.22, ALogP 0.71, HBA 4, HBD 1, PSA 49.54, QED 0.52
Compound (SMILES): CC(=O)c1cccc(Nc2nc(-c3sc(N)nc3C)cs2)c1
InChIKey: YCDNHXBICNPJFK-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 330.44, ALogP 4.1, HBA 7, HBD 2, PSA 80.9, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2ccccc2Cl)n(C)c1=O
InChIKey: ANDRQGTZMPZHEA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 478.98, ALogP 2.46, HBA 8, HBD 0, PSA 68.3, QED 0.44
Compound (SMILES): CCn1nccc1C(=O)Nc1ccc(C)c(C)c1
InChIKey: KNMZAGSTAKJDDL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 243.31, ALogP 2.77, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): O=C1CCCC2=C1C(Cc1ccccc1)C1=C(CCCC1=O)O2
InChIKey: SZLRBWDPLZSMDK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 308.38, ALogP 3.89, HBA 3, HBD 0, PSA 43.37, QED 0.83
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc1c(O)n(C3CCCCC3)nc21
InChIKey: FUXGDWUNQXAEDA-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 7980.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.39, ALogP 4.02, HBA 5, HBD 1, PSA 72.19, QED 0.56
Compound (SMILES): CC(C)n1c(SCC(=O)Nc2ccccc2N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: LUQTYQUIHJNYCN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 472.57, ALogP 1.58, HBA 10, HBD 1, PSA 103.39, QED 0.54
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(CN2CCc3ccccc3C2)n1
InChIKey: IZESQGYTPLJGEB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.44, ALogP 2.76, HBA 7, HBD 2, PSA 89.19, QED 0.72
Compound (SMILES): Cc1nc2ccc(NC(=O)N3CCCCC3)cc2nc1C
InChIKey: UTLRYDKJVXGENU-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 284.36, ALogP 3.26, HBA 3, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: UNEYAHULDSQRNV-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 367.79, ALogP 5.24, HBA 4, HBD 2, PSA 84.27, QED 0.48
Compound (SMILES): CN1CCc2cc(NC(=O)Nc3cccnc3)ccc21
InChIKey: AVGWYMLCNKIXFE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Activators of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.32, ALogP 2.72, HBA 3, HBD 2, PSA 57.26, QED 0.88
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(C)(=O)=O)cc1
InChIKey: SSEBHPCNBMMUHX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67513 nM (pChEMBL 4.171000003814697)
Descriptors: MW 376.48, ALogP 3.11, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): COCc1ccc(C(=O)N2CCC(CCC(=O)Nc3cccc(C)c3)CC2)s1
InChIKey: NWRSIBGEQXKYAH-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 400.54, ALogP 4.47, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): Cc1ccc(-c2nnc(N3CCC(C)CC3)c3ccccc23)cc1C
InChIKey: UNXWHEKNJQKQJW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 331.46, ALogP 5.15, HBA 3, HBD 0, PSA 29.02, QED 0.65
Compound (SMILES): Sc1nnc(-c2cccs2)n1Cc1ccccc1
InChIKey: KRFZPLJZACBNAG-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 273.39, ALogP 3.34, HBA 5, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): Cc1ccccc1-n1nc2c(c1NC(=O)c1cccc(F)c1)C[S+]([O-])C2
InChIKey: GVYNLKZFEABENZ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 369.42, ALogP 3.33, HBA 4, HBD 1, PSA 69.98, QED 0.72
Compound (SMILES): COCCn1c(C)cc(C(=O)CSc2nnc3ccccn23)c1C
InChIKey: ZFNZRIFVOJIMIS-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 = 100 nM (pChEMBL 7)
Descriptors: MW 344.44, ALogP 2.77, HBA 7, HBD 0, PSA 61.42, QED 0.49
Compound (SMILES): Cc1c(S(=O)(=O)O)ccc(/N=N\c2c(O)c(C(=O)O)cc3ccccc23)c1Cl
InChIKey: RBQONMJTZICEIN-MRCUWXFGSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 420.83, ALogP 4.87, HBA 6, HBD 3, PSA 136.62, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC2(C(F)(F)F)NC(=O)N(CCc3ccccc3)C2=O)cc1
InChIKey: HCMAZHZZAUZOQH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 447.46, ALogP 3.77, HBA 3, HBD 2, PSA 78.51, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(c2ccc(OC)cc2)OC(N)=C(C#N)C1c1cccnc1
InChIKey: STLFPMADNKLVFJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.4, ALogP 2.87, HBA 7, HBD 1, PSA 107.46, QED 0.8
Compound (SMILES): CCC(=O)NC(=S)Nc1ccccc1OC
InChIKey: HAVFCTPHZVXPES-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 238.31, ALogP 1.92, HBA 3, HBD 2, PSA 50.36, QED 0.79
Compound (SMILES): CC(C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: CZPNDBDBIIGJEH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 310.42, ALogP 1.57, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)O)cc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: JJTVSIHUUBUTSD-RUDMXATFSA-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 482.54, ALogP 1.61, HBA 7, HBD 2, PSA 139.31, QED 0.54
Compound (SMILES): CCCSC1=C(C#N)C(c2ccccc2C)CC(=O)N1
InChIKey: AQHCSLANXVLCRN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.4, ALogP 3.48, HBA 3, HBD 1, PSA 52.89, QED 0.92
Compound (SMILES): CC(Oc1ccc2ccccc2c1)C(=O)NNC(=S)NC(=O)c1ccco1
InChIKey: QKKQANBQYRPLBU-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 383.43, ALogP 2.54, HBA 5, HBD 3, PSA 92.6, QED 0.47
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)NC(=O)NC(C)C)n1N
InChIKey: CWZUVUKGDZRECM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.39, ALogP 0.89, HBA 8, HBD 3, PSA 128.07, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cccc2[nH]nnc12
InChIKey: UTMDJGPRCLQPBT-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 164.12, ALogP 0.87, HBA 4, HBD 1, PSA 84.71, QED 0.5
Compound (SMILES): O=C1c2ccccc2-c2ncnc3c(N4CCOCC4)cc(N4CCOCC4)c1c23
InChIKey: BCIGPFPVPQLUQG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.45, ALogP 2.51, HBA 7, HBD 0, PSA 67.79, QED 0.51
Compound (SMILES): CC(C)CC(=O)N1CCN(Cc2ccc(Br)cc2)CC1
InChIKey: VRYFICVDNDYIGM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.28, ALogP 3.14, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cc(C)ccc3O)no2)cc1OC
InChIKey: DAWQXWVXBDXXLT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.36, ALogP 3.63, HBA 6, HBD 2, PSA 93.82, QED 0.68
Compound (SMILES): CCN(CC)c1ncc(C)c(O)n1
InChIKey: INUONNKAXOJGEW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 181.24, ALogP 1.34, HBA 4, HBD 1, PSA 49.25, QED 0.76
Compound (SMILES): Cc1ncc(CC(=O)n2cc(C(=O)c3cc(F)ccc3O)cn2)s1
InChIKey: BNOQHEDAOWZXAF-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 345.36, ALogP 2.61, HBA 7, HBD 1, PSA 85.08, QED 0.73
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N=O)c3csc(N)n3)[C@H]2SC1
InChIKey: ARLUIXDNJOUYAM-MOOVTKCVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.42, ALogP 0.46, HBA 9, HBD 3, PSA 155.05, QED 0.46
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: OXZJZDWZEMQVRE-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.42, ALogP 2.54, HBA 6, HBD 2, PSA 110.28, QED 0.68
Compound (SMILES): O=C1CC(N2CCSCC2)C(=O)N1c1cccc(Br)c1
InChIKey: XIBMPLRXDCXXOC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.26, ALogP 2.13, HBA 4, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): Cc1ccc2c(c1C)NC(=O)C2(O)CC(=O)c1ccc2c(c1)OCO2
InChIKey: OWUIEAJPRRHQPQ-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 339.35, ALogP 2.44, HBA 5, HBD 2, PSA 84.86, QED 0.84
Compound (SMILES): CCOC(=O)CCc1c(C)c2ccc(OCC)c(C)c2oc1=O
InChIKey: NSTPCVGAJFKKJZ-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 318.37, ALogP 3.3, HBA 5, HBD 0, PSA 65.74, QED 0.6
Compound (SMILES): CCc1nc2sc3c(Cl)ncnc3c2c2c1CCCC2
InChIKey: HBBIIEOBKUAYAG-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.82, ALogP 4.33, HBA 4, HBD 0, PSA 38.67, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N(CCO)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: MTVTUZNOXXHGKP-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 450.9, ALogP 2.55, HBA 7, HBD 2, PSA 109.19, QED 0.59
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c2nc(O)c(CNCc3ccc4c(c3)OCO4)cc12
InChIKey: NTPBUPYNHWVJQR-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 422.87, ALogP 4.11, HBA 7, HBD 2, PSA 81.43, QED 0.5
Compound (SMILES): Sc1nc2c(ccc3ccccc32)[nH]1
InChIKey: BXYPGICASMVMLQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 200.27, ALogP 3, HBA 2, HBD 2, PSA 28.68, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(CCC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: ODNHDFANTPLWRW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.37, ALogP 2.69, HBA 5, HBD 1, PSA 71.11, QED 0.81
Compound (SMILES): COc1ccc(NCc2cc(O)nc3ccccc23)cc1
InChIKey: LLZFXSGMYUWWRT-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  50490 nM (pChEMBL 4.296999931335449)
Descriptors: MW 280.33, ALogP 3.56, HBA 4, HBD 2, PSA 54.38, QED 0.77
Compound (SMILES): O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(Cc3ccccc3)CC2)C(=O)c2ccccc21
InChIKey: FLKGIIDULITLQM-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 493.61, ALogP 3.14, HBA 7, HBD 1, PSA 86.79, QED 0.57
Compound (SMILES): CCC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(Cc3ccccc3)C(=O)C21
InChIKey: NTAYQQFNWIOEMY-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 394.43, ALogP 2.07, HBA 5, HBD 3, PSA 106.94, QED 0.67
Compound (SMILES): CCCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)CCC2
InChIKey: JEDIBJWOEOQXHT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.8, ALogP 4.01, HBA 4, HBD 0, PSA 44.12, QED 0.86
Compound (SMILES): C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1ccc2c(c1)OCO2
InChIKey: IGGMMXQRIWVOQA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.44, ALogP 3.83, HBA 7, HBD 0, PSA 66.24, QED 0.35
Compound (SMILES): O=C(NCCc1nc2ccccc2[nH]1)c1ccco1
InChIKey: MUCXZDDNXLJEFN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 255.28, ALogP 2.13, HBA 3, HBD 2, PSA 70.92, QED 0.75
Compound (SMILES): COc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: RVGAVYHPRGJJSI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 450.54, ALogP 2.43, HBA 7, HBD 1, PSA 94.17, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc2sc(NC(=O)CN3CCOCC3)nc2c1
InChIKey: NKMPJTRTYWATJP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 334.4, ALogP 1.53, HBA 6, HBD 2, PSA 83.56, QED 0.89
Compound (SMILES): Cc1nnc2c(-c3ccccc3)nc3ccccc3n12
InChIKey: KNSYKMZNAIPFGV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 260.3, ALogP 3.25, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): COc1ccccc1CNc1nc(-c2cc(C)n(C)c2C)cs1
InChIKey: VYHKIGWVACXIMJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.45, ALogP 4.39, HBA 5, HBD 1, PSA 39.08, QED 0.76
Compound (SMILES): COC(=O)c1ccc(OC)c(CN2CCCN(Cc3ccc(C)cc3)S2(=O)=O)c1
InChIKey: ASPCDFIUFLCLHV-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 418.52, ALogP 2.74, HBA 5, HBD 0, PSA 76.15, QED 0.67
Compound (SMILES): O=c1cc(-c2ccccc2)c2cc(Cl)c3c(c2o1)CN(Cc1ccccc1)CO3
InChIKey: VYCQXPNLCFWTLW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.87, ALogP 5.47, HBA 4, HBD 0, PSA 42.68, QED 0.43
Compound (SMILES): CC(C)CNC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: DTZNLROIBUQKGH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.73, ALogP 2.18, HBA 5, HBD 1, PSA 98.54, QED 0.49
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCCC1=CCCCC1
InChIKey: BMSKYJIDDKUREU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.43, ALogP 2.25, HBA 3, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): CCn1c(SCc2cccc(F)c2)nnc1-c1ccncc1
InChIKey: JFJRAEDSEOVVGQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.39, ALogP 3.79, HBA 5, HBD 0, PSA 43.6, QED 0.67
Compound (SMILES): CC(C)C(=O)NNC(=O)c1ccccn1
InChIKey: QJGGLDPLAJSRBD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 207.23, ALogP 0.5, HBA 3, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): C#CCN(CC=C)C(=O)c1ccc2nc(C3CCCCC3)oc2c1
InChIKey: GHRDIJDCHNCZRT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.41, ALogP 4.14, HBA 3, HBD 0, PSA 46.34, QED 0.61
Compound (SMILES): Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCCC1c1ccc(F)cc1
InChIKey: XZSGHXVHVQGRJQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.86, ALogP 5.51, HBA 5, HBD 0, PSA 47.73, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CNC(=O)c2cccc(C)c2)nc1
InChIKey: MFBOCGZMEUWYSL-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  25996 nM (pChEMBL 4.585000038146973)
Descriptors: MW 283.33, ALogP 2.07, HBA 3, HBD 2, PSA 71.09, QED 0.9