lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNc1ncc2nc(-c3ccccc3)c(=O)n(Cc3cccc(OC)c3)c2n1
InChIKey: APEGOIROQZMVLL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 3.34, HBA 7, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): CCOC(=O)c1c(N)sc(C(O)(C(F)(F)F)C(F)(F)F)c1-c1ccc(Cl)cc1
InChIKey: QWHKFJIMGCDDFZ-UHFFFAOYSA-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 > 9370 nM (pChEMBL 5.0279998779296875)
Descriptors: MW 447.78, ALogP 5.14, HBA 5, HBD 2, PSA 72.55, QED 0.5
Compound (SMILES): CC(=O)C(=N)NNc1cccc(Cl)c1
InChIKey: GIPPEJROWYFJGC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 211.65, ALogP 1.82, HBA 3, HBD 3, PSA 64.98, QED 0.41
Compound (SMILES): Cc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCc4ccccc4)cc3nc2s1
InChIKey: OCRTYPSBVPCDEI-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 441.52, ALogP 4.29, HBA 7, HBD 2, PSA 88.39, QED 0.42
Compound (SMILES): COc1cc2c(cc1N=C(S)Nc1ccccc1C)oc1ccccc12
InChIKey: WNDYCXSHENABIC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.45, ALogP 5.93, HBA 3, HBD 2, PSA 46.76, QED 0.27
Compound (SMILES): COc1ccc(-c2nnc(S)n2Cc2ccccc2)cc1
InChIKey: UWLJJENTOJDKBN-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 297.38, ALogP 3.29, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): CN(c1ccccc1)c1nc(N2CCCC2)nc(-n2ccnc2)n1
InChIKey: BXSFUKRCGLOBQQ-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 321.39, ALogP 2.43, HBA 7, HBD 0, PSA 62.97, QED 0.74
Compound (SMILES): CCCCOc1ccc(NC(=O)c2cnc(C)cn2)cc1
InChIKey: WYMBCMGAUDNGLP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.35, ALogP 3.22, HBA 4, HBD 1, PSA 64.11, QED 0.83
Compound (SMILES): CCc1ccc2oc(-c3cc(N)cc(C)c3O)nc2c1
InChIKey: LRGNEIUCIHWGNW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 268.32, ALogP 3.65, HBA 4, HBD 2, PSA 72.28, QED 0.55
Compound (SMILES): O=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2)N1CCc2ccccc2C1
InChIKey: UUYYBFAJABHHEB-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 416.4, ALogP 4.33, HBA 5, HBD 1, PSA 63.3, QED 0.68
Compound (SMILES): Cc1ccc(CSc2nc3cc[nH]cc-3n2)cc1
InChIKey: LAIWQXNVFYLRQO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 255.35, ALogP 3.51, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cnn3c(C)c(Cc4ccc(C)cc4)c(C)nc23)CC1
InChIKey: ZZHBTIHHQZIVCR-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 435.53, ALogP 3.16, HBA 6, HBD 0, PSA 80.04, QED 0.63
Compound (SMILES): CCn1c(COc2ccccc2)nnc1SCC(=O)C(C)(C)C
InChIKey: SKZDAZGYRXDUAH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.46, ALogP 3.58, HBA 6, HBD 0, PSA 57.01, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)/C=C/c2ccco2)cc1S(=O)(=O)N(C)C
InChIKey: RDSHHPNECJKTNV-CMDGGOBGSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 392.43, ALogP 2.03, HBA 6, HBD 1, PSA 105.92, QED 0.57
Compound (SMILES): COC(=O)c1ccc2c(=O)n(NC(=O)C(c3ccccc3)c3ccccc3)c(=S)[nH]c2c1
InChIKey: ISNPTKGGYIMYOT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 445.5, ALogP 3.75, HBA 6, HBD 2, PSA 93.19, QED 0.36
Compound (SMILES): C=C(C)C(O)/C=C/c1cccc(OC)c1
InChIKey: VYZGTIRXPSFICE-BQYQJAHWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 204.27, ALogP 2.65, HBA 2, HBD 1, PSA 29.46, QED 0.76
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: QAWXYGIIZFMCFN-RZBJZMOUSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 575.73, ALogP 3.48, HBA 7, HBD 1, PSA 92.08, QED 0.29
Compound (SMILES): Cc1ccccc1C(=O)NCC(=O)NNC(=S)NC(=O)c1ccccc1C
InChIKey: AMTBDOUZBFTKHM-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 384.46, ALogP 1.37, HBA 4, HBD 4, PSA 99.33, QED 0.47
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)NC1CCCC1
InChIKey: OFZIZUMEEKHZKY-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 6852 nM (pChEMBL 5.159999847412109)
Descriptors: MW 275.38, ALogP 2.71, HBA 3, HBD 2, PSA 57.78, QED 0.84
Compound (SMILES): COc1ccccc1C1C=C(c2ccccc2)Nc2nnnn21
InChIKey: QEPAMOFAUJRUIX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.34, ALogP 2.74, HBA 6, HBD 1, PSA 64.86, QED 0.81
Compound (SMILES): COc1ccc(-c2nc(-c3cccc(C)c3)nc(Cl)c2C#N)cc1
InChIKey: RDRDINOENUTUAD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 335.79, ALogP 4.65, HBA 4, HBD 0, PSA 58.8, QED 0.65
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: AAJHOEQMTSTUJP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Activity at human muscarinic acetylcholine receptor subtype 3 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.55, ALogP 2.91, HBA 5, HBD 0, PSA 76.15, QED 0.68
Compound (SMILES): O=C(NCCNS(=O)(=O)c1ccc(Cl)cc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: QXZGWJIGCIDHMD-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 534.86, ALogP 3.93, HBA 5, HBD 2, PSA 93.73, QED 0.36
Compound (SMILES): O=C(NC(=S)N1CCCc2ccccc21)c1ccc(Br)cc1
InChIKey: BOLXGLMVGBTRSI-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 375.29, ALogP 3.92, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): COc1cc(/C=C/c2nnc3c4ccccc4ncn23)cc(OC)c1OC
InChIKey: AUJIZOSZNXPDIY-CMDGGOBGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.39, ALogP 3.47, HBA 7, HBD 0, PSA 70.77, QED 0.54
Compound (SMILES): O=C(Nc1ccc(O)cc1)C1CC=CCC1
InChIKey: CYGUEFBLPFEAOS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 217.27, ALogP 2.69, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): [O-][n+]1onc2c1CCc1c-2nn(-c2ccccc2Cl)[n+]1[O-]
InChIKey: ZKMJZXOMSGVIQP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.68, ALogP 0.55, HBA 6, HBD 0, PSA 97.73, QED 0.48
Compound (SMILES): CC1CCN(C(=O)CSc2nc3ccccc3[nH]2)CC1
InChIKey: DLBLZDXRCLOKSG-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 289.4, ALogP 2.91, HBA 3, HBD 1, PSA 48.99, QED 0.88
Compound (SMILES): CCOC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N
InChIKey: JCKKUKMMDIAXPR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.4, ALogP 4.41, HBA 7, HBD 0, PSA 81.44, QED 0.5
Compound (SMILES): C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C
InChIKey: HVVWZTWDBSEWIH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.29, ALogP 0.15, HBA 7, HBD 1, PSA 99.13, QED 0.35
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)CSc2nnc(N)s2)c1C
InChIKey: MAMRNDKHIIHTEX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.47, ALogP 2.72, HBA 8, HBD 1, PSA 83.03, QED 0.62
Compound (SMILES): CCOC(=O)N1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1
InChIKey: UIMVBWMJEYBLGG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 356.42, ALogP 2.56, HBA 5, HBD 0, PSA 62.99, QED 0.79
Compound (SMILES): Cc1cc(Cl)ccc1N=C(S)NCCC(c1ccccc1)c1ccccc1
InChIKey: QYPFEEGOPZCOIC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.97, ALogP 6.38, HBA 1, HBD 2, PSA 24.39, QED 0.28
Compound (SMILES): c1ncc(-c2ccoc2)c(NC2CC2)n1
InChIKey: NZBFUAARQSYAQC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 201.23, ALogP 2.31, HBA 4, HBD 1, PSA 50.95, QED 0.83
Compound (SMILES): O=C(O)C(=O)/C(=C\c1cccc(Cl)c1)c1ccc2ccccc2n1
InChIKey: DWKGOIIGYLCWPS-PTNGSMBKSA-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 337.76, ALogP 4.08, HBA 3, HBD 1, PSA 67.26, QED 0.58
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CCS(=O)(=O)c4ccccc4)cc3)sc2c1
InChIKey: GIFAHHVUDCKIJC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.56, ALogP 5.07, HBA 5, HBD 1, PSA 76.13, QED 0.46
Compound (SMILES): Cn1c(=O)c(-c2ccccc2)nc2ccccc21
InChIKey: XWBFKTDOMCTTDQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 236.27, ALogP 2.6, HBA 3, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): CCOc1ccc(Cn2nnc(C(=O)Nc3ccc(OC)cc3OC)c2N)cc1
InChIKey: CUOQDQZXYZXURY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.44, ALogP 2.58, HBA 8, HBD 2, PSA 113.52, QED 0.6
Compound (SMILES): CCc1ccc(NC(=O)CNS(=O)(=O)c2c(C)noc2C)cc1
InChIKey: DVMOSXLPJSTGGC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.4, ALogP 1.77, HBA 5, HBD 2, PSA 101.3, QED 0.84
Compound (SMILES): Cc1cccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1.O=C(O)C(=O)O
InChIKey: UVBZTUXCXKVECC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 314.86, ALogP 3.97, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): O=C1NCCCc2c1oc1cc(Br)c(O)c(Br)c21
InChIKey: AJBFRFDRURUSAE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 375.02, ALogP 3.34, HBA 3, HBD 2, PSA 62.47, QED 0.74
Compound (SMILES): O=C(c1cc(C(=O)N2CCOCC2)c2nc3ccccc3n2c1)c1ccccc1O
InChIKey: DHECUJXWESDSMT-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 401.42, ALogP 2.9, HBA 6, HBD 1, PSA 84.14, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)c(C)c3)cc12
InChIKey: UPLYJBUDTFQPAL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.32, ALogP 5.33, HBA 5, HBD 1, PSA 85.61, QED 0.54
Compound (SMILES): CC(C)CN(C(=O)c1ccc(=O)n(C)n1)c1nc2ccccc2s1
InChIKey: KQIAANASJFKIPV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.42, ALogP 2.69, HBA 6, HBD 0, PSA 68.09, QED 0.73
Compound (SMILES): COc1cc(/C=C2/C(=N)N3C=C(C)SC3=NC2=O)ccc1O
InChIKey: YBCAHXMMJNSMIL-YRYWFDQNSA-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 315.35, ALogP 2.57, HBA 5, HBD 2, PSA 85.98, QED 0.82
Compound (SMILES): COC(=O)c1cc(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc(C(=O)OC)c1
InChIKey: PPXSKTROKHFPHW-UHFFFAOYSA-N
Target: Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULH1
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of ArfGAP with SH3 domain, ankyrin repeat and PH domain 1 (ASAP1). (Class of assay: confirmatory) 
Measurement: IC50  41046 nM (pChEMBL 4.38700008392334)
Descriptors: MW 417.81, ALogP 3, HBA 8, HBD 1, PSA 112.66, QED 0.61
Compound (SMILES): O=S1(=O)C=C(Sc2nnc(-c3ccccc3)o2)c2ccccc21
InChIKey: RGXPNQXTNFLPRE-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 342.4, ALogP 3.61, HBA 6, HBD 0, PSA 73.06, QED 0.72
Compound (SMILES): CCN(CC)C(=O)CCCOc1ccc(Cl)cc1Cl
InChIKey: DIOGSHAUIACCHQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.22, ALogP 4.02, HBA 2, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): O=C(CSc1n[nH]c2c3ccccc3nc-2n1)NCc1ccco1
InChIKey: UROBNZFFYRYMAI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.38, ALogP 2.46, HBA 6, HBD 2, PSA 96.7, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F
InChIKey: CIWHROJOSAXJDE-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 434.49, ALogP 2.28, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N1C(C)CCCC1C
InChIKey: YWNLOMZLBCZQCV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 295.81, ALogP 3.82, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): COc1ccccc1C1C(C(=O)c2ccccc2)=C(O)C(=O)N1CCO
InChIKey: GWBZQBGXDBOTTD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.37, ALogP 2.27, HBA 5, HBD 2, PSA 87.07, QED 0.78
Compound (SMILES): O=C(/C=C/c1c(Cl)cccc1Cl)n1cccn1
InChIKey: KDLGHVSTWMULOV-AATRIKPKSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.12, ALogP 3.54, HBA 3, HBD 0, PSA 34.89, QED 0.78
Compound (SMILES): O=C(NC1=NC(=O)C(F)(C(F)(F)F)S1)NC1CCCCC1
InChIKey: DYDGFCBOGJGMLI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 327.3, ALogP 2.48, HBA 3, HBD 2, PSA 70.56, QED 0.73
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CSc3n[nH]c(-c4ccccc4)n3)n2)cc1
InChIKey: JFCLUEUAPRRQEM-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.48, ALogP 3.28, HBA 9, HBD 3, PSA 127.52, QED 0.4
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCCCC2)c1
InChIKey: GFNBQEKONMOENK-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.41, ALogP 2.44, HBA 5, HBD 1, PSA 67.87, QED 0.67
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NN3CCOCC3)c3cc(Br)ccc3n2)o1
InChIKey: BROZHQYTXXBUEK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.28, ALogP 3.54, HBA 5, HBD 1, PSA 67.6, QED 0.71
Compound (SMILES): COc1ccc2nc(NC(=O)c3sc4nc(C)cc(C)c4c3N)sc2c1
InChIKey: PDSQZZTWQYOBPO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation VP16 counterscreen for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2546 (Primary counterscreen tested in the VP16 cell line at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 384.49, ALogP 4.37, HBA 7, HBD 2, PSA 90.13, QED 0.55
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SCc3c(C(=O)OCC)oc4ccccc34)nnc12
InChIKey: KKBITBZPJWCEJM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 462.53, ALogP 4.67, HBA 9, HBD 0, PSA 91.63, QED 0.26
Compound (SMILES): O=C1C=C(c2cccs2)C[C@H](c2ccccc2)[C@H]1n1nnc([N+](=O)[O-])n1
InChIKey: RRNWTPYCEVWZSQ-CZUORRHYSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 367.39, ALogP 3.02, HBA 8, HBD 0, PSA 103.81, QED 0.52
Compound (SMILES): CCCCn1c(N)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIKey: AVFVJGRWUWEPSS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.5, ALogP 4.11, HBA 6, HBD 1, PSA 90.87, QED 0.55
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: GUGKIDSKXKWITI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 552.05, ALogP 4.71, HBA 5, HBD 2, PSA 112.65, QED 0.44
Compound (SMILES): O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)OC1CCCCC1=O
InChIKey: ITHIIPPDVQTGRB-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64594 nM (pChEMBL 4.190000057220459)
Descriptors: MW 367.4, ALogP 3.26, HBA 5, HBD 1, PSA 81.7, QED 0.79
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(=O)N(C(COCc2cccc(Cl)c2)Cc2ccccc2)CC1
InChIKey: HFBHQOZGUVLUFV-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 545.89, ALogP 6.15, HBA 3, HBD 0, PSA 49.85, QED 0.34
Compound (SMILES): CC(C)c1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCC4CCCO4)c(=O)c3c2)cc1
InChIKey: ZMQSJMYUMBWDLT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.56, ALogP 3.36, HBA 5, HBD 3, PSA 117.36, QED 0.49
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2c3ccccc3CC2C)cc1
InChIKey: UGWJKFXHNUAPCR-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 317.41, ALogP 3.23, HBA 3, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): Cc1ccccc1N=C(S)C1=C(O)c2sccc2N(C)S1(=O)=O
InChIKey: NGVXGDBREUOUDB-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 366.49, ALogP 3.72, HBA 5, HBD 2, PSA 69.97, QED 0.48
Compound (SMILES): N#Cc1ccc(-c2csc(NC3=NCCCCC3)n2)cc1
InChIKey: AKHSLTNEJULWKA-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 296.4, ALogP 4.07, HBA 5, HBD 1, PSA 61.07, QED 0.91
Compound (SMILES): Cn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cc2ccccc2o1
InChIKey: BEGKXXXIAVVHRO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.33, ALogP 4.72, HBA 6, HBD 1, PSA 72.95, QED 0.45
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4c[nH]c5ccc(O)cc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: BPXBWRRBGGJGIX-ZZUNMJNSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 660.77, ALogP 5.19, HBA 7, HBD 2, PSA 117.1, QED 0.21
Compound (SMILES): COC(=O)c1sc2nc(SCc3ccccc3C#N)n(N)c(=O)c2c1C
InChIKey: ZKGVZDXUYIJUED-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.46, ALogP 2.43, HBA 9, HBD 1, PSA 111, QED 0.32
Compound (SMILES): CC1CCC(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1
InChIKey: TZJAURGYCYWJHJ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 351.45, ALogP 3.34, HBA 4, HBD 1, PSA 56.03, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)NC(C)(C3CC3)C2=O)cc1S(=O)(=O)N1CCCCC1
InChIKey: WDBKHHZODXUPKO-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to His6/FLAG-tagged TEV fused ATAD2 bromodomain (950 to 1148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells by surface plasmon resonance
Measurement: Kd = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.55, ALogP 1.83, HBA 5, HBD 2, PSA 115.89, QED 0.64
Compound (SMILES): CCCOC(=O)c1c(NC(=O)C2CCCO2)sc(C(=O)OC)c1C
InChIKey: ZTSJPFFLRLSVSI-UHFFFAOYSA-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 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 355.41, ALogP 2.53, HBA 7, HBD 1, PSA 90.93, QED 0.79
Compound (SMILES): O=C(CSc1nc2ccccc2s1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: TXZQYNNBEQSJIT-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 484.02, ALogP 3.7, HBA 7, HBD 1, PSA 88.6, QED 0.54
Compound (SMILES): COc1ccc(NC(S)=Nc2nc(CC(=O)Nc3ccccc3OC)cs2)cc1
InChIKey: REXBSCYLXSZSMP-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 428.54, ALogP 4.37, HBA 6, HBD 3, PSA 84.84, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCCN(S(=O)(=O)c2c[nH]cn2)C1
InChIKey: MHUVFTSBLOXSJY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 436.84, ALogP 3.12, HBA 4, HBD 2, PSA 95.16, QED 0.77
Compound (SMILES): CN1CCC(N(C)C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: OVBPJSONTCDBRI-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 336.42, ALogP 1.64, HBA 5, HBD 1, PSA 78.72, QED 0.51
Compound (SMILES): N#Cc1nc(COc2ccccc2Cl)oc1NCc1cccnc1
InChIKey: NMRIJSJFWARSAW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.77, ALogP 3.79, HBA 6, HBD 1, PSA 83.97, QED 0.73
Compound (SMILES): CCCCN(Cc1ccccc1)C(=O)C1CCN(Cc2sccc2C)CC1.O=C(O)C(=O)O
InChIKey: UNUZRIKWOHREGF-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2985.3 nM (pChEMBL 5.525000095367432)
Descriptors: MW 384.59, ALogP 5.1, HBA 3, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): NC(=S)N=Nc1c(O)n(C2OC(=O)c3ccccc32)c2ccccc12
InChIKey: ZMSPWVPXMXCSNS-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 = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.38, ALogP 3.39, HBA 6, HBD 2, PSA 102.2, QED 0.42
Compound (SMILES): O=C(Nc1nnc(CCc2ccccc2)s1)c1ccco1
InChIKey: OWOWSASWQGANHX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 299.36, ALogP 3.17, HBA 5, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): COC(=O)Cc1n[nH]c2c1C(c1ccc(O)c(OC)c1)C(C#N)=C(N)O2
InChIKey: YHKLTCZREPOCMB-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 7506 nM (pChEMBL 5.119999885559082)
Descriptors: MW 356.34, ALogP 1.06, HBA 8, HBD 3, PSA 143.48, QED 0.69
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)CC1
InChIKey: LCVXZQNUFLLDGZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 495.99, ALogP 2.84, HBA 6, HBD 0, PSA 96.46, QED 0.59
Compound (SMILES): CCc1ccc(NC2Nc3cc(C)nn3S2)cc1
InChIKey: ZNUKTHHHPBSRBO-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 = 8427.7 nM (pChEMBL 5.070000171661377)
Descriptors: MW 260.37, ALogP 3.07, HBA 5, HBD 2, PSA 41.88, QED 0.89
Compound (SMILES): C=CCNC(=O)/C(C#N)=C/c1c(C)nn(-c2ccccc2)c1Cl
InChIKey: IUXSSXAYWVSULX-JLHYYAGUSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 326.79, ALogP 3.04, HBA 4, HBD 1, PSA 70.71, QED 0.52
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccccc2)n1)NC(=O)NCc1ccco1
InChIKey: VRXCVKFJHQNQHF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 357.4, ALogP 2.18, HBA 6, HBD 3, PSA 112.91, QED 0.58
Compound (SMILES): CCOc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1O
InChIKey: JWEXVGPAGLVLGN-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.41, ALogP 4.13, HBA 4, HBD 1, PSA 35.94, QED 0.85
Compound (SMILES): CCOC(=O)C1CCN(c2cc(C)nc3cc(-c4cccc(F)c4)nn23)CC1
InChIKey: ZZVPDNHZSJXCLH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.44, ALogP 3.62, HBA 6, HBD 0, PSA 59.73, QED 0.65
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2c(C)nn(C)c2C)cc1
InChIKey: XZCBWTZGDZIMRV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.39, ALogP 2.4, HBA 4, HBD 1, PSA 63.99, QED 0.94
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(O)c3c(C(F)(F)F)cc(-c4cccs4)nc3n2)c(OC)c1
InChIKey: VNKZUIQYDPSIQM-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  4890 nM (pChEMBL 5.310999870300293)
Descriptors: MW 522.53, ALogP 5.23, HBA 9, HBD 2, PSA 106.46, QED 0.25
Compound (SMILES): Cc1csc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1
InChIKey: CBHAZZSTPYAOQK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.28, ALogP 2.52, HBA 7, HBD 1, PSA 128.27, QED 0.68