lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: LAQLCMYZQGUKFA-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 325.76, ALogP 3.37, HBA 6, HBD 1, PSA 82.76, QED 0.62
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)c1
InChIKey: VMEOMLASMUENSD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 444.55, ALogP 2.69, HBA 5, HBD 0, PSA 76.15, QED 0.71
Compound (SMILES): Cn1cnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIKey: SHFGSJOGLFGDSJ-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 291.33, ALogP 1.56, HBA 7, HBD 0, PSA 66.24, QED 0.63
Compound (SMILES): NNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1cccs1
InChIKey: WFBCTDHOBSETFR-DHZHZOJOSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 366.24, ALogP 2.27, HBA 4, HBD 3, PSA 84.22, QED 0.34
Compound (SMILES): Nc1[nH]nc2ccccc12
InChIKey: YDTDKKULPWTHRV-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 133.15, ALogP 1.15, HBA 2, HBD 2, PSA 54.7, QED 0.57
Compound (SMILES): O=C(O)CC1=C(Nc2ccccc2)C(=O)N(c2ccccc2)C1c1ccc(Cl)cc1
InChIKey: IIQDAYIWPCEPHY-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 418.88, ALogP 5.27, HBA 3, HBD 2, PSA 69.64, QED 0.57
Compound (SMILES): COc1cc(NC(=O)Cc2ccccc2)ccc1NC(=O)c1ccco1
InChIKey: VRNNTOYEOBJJEW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 350.37, ALogP 3.72, HBA 4, HBD 2, PSA 80.57, QED 0.71
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccc2c(c1)C(=O)NC2=O
InChIKey: CCXQUMMYLDNTFF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.34, ALogP 2.9, HBA 3, HBD 2, PSA 75.27, QED 0.73
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)ccc1NC(=O)C(C)C
InChIKey: ZWVOGUDXQIIQPK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.32, ALogP 5.56, HBA 4, HBD 2, PSA 80.57, QED 0.51
Compound (SMILES): C[C@@H](C(=O)NCCc1c[nH]c2ccccc12)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: UUWFXVCDGCPIOF-GFVQMLFXSA-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 509.65, ALogP 6.16, HBA 3, HBD 3, PSA 83.22, QED 0.24
Compound (SMILES): CCCn1nnnc1NCc1c(Cl)cccc1Cl
InChIKey: ZXLDEEPNRCDGOZ-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 286.17, ALogP 3, HBA 5, HBD 1, PSA 55.63, QED 0.92
Compound (SMILES): COc1cccc(NC(=O)N(Cc2c[nH]c3ccccc23)C2CCCCCC2)c1
InChIKey: GBDDESMXHWFXMC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.52, ALogP 5.93, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCC(C(N)=O)CC2)cc1
InChIKey: GCRWPGKAGKMKMM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 420.54, ALogP 1.31, HBA 8, HBD 1, PSA 124.07, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)CN(c1ncccc1[N+](=O)[O-])CC2
InChIKey: CTHUZLIUSZTHMB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.33, ALogP 2.57, HBA 6, HBD 0, PSA 77.73, QED 0.64
Compound (SMILES): COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: AXZMYXVZGXLQOY-KPKJPENVSA-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 355.31, ALogP 1.77, HBA 6, HBD 2, PSA 122.01, QED 0.37
Compound (SMILES): CCS(=O)(=O)N1CCc2cc(C(=O)Nc3cccc(C(C)=O)c3)ccc21
InChIKey: PTDWFWZOFDXOSV-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.45, ALogP 2.85, HBA 4, HBD 1, PSA 83.55, QED 0.82
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(-c3nnnn3C)ccc2OC)cc1
InChIKey: QIIKBUSMDFGTAL-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.41, ALogP 1.7, HBA 8, HBD 1, PSA 108.23, QED 0.7
Compound (SMILES): COc1ccc(Cc2noc(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC
InChIKey: ITJQWAPFYOTFMJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.32, ALogP 3.25, HBA 7, HBD 0, PSA 100.52, QED 0.5
Compound (SMILES): Cc1cccc(C2=NN(c3ccccc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccc(F)cc2)c1
InChIKey: YIQWXZCKYSISSR-ISKFKSNPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 443.48, ALogP 4.49, HBA 5, HBD 0, PSA 62.21, QED 0.6
Compound (SMILES): O=C(O)C1Nc2c(F)cccc2C2C=CCC12
InChIKey: LXSOGZGNQOAWFM-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 233.24, ALogP 2.36, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): CCOc1ccc(NC(=O)CCNS(=O)(=O)c2cccs2)cc1
InChIKey: WFRQIPBXUIAUKW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.45, ALogP 2.45, HBA 5, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): CCC#CCOCC(=S)Nc1ccccc1
InChIKey: UVJZDHGRQNYRIP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.34, ALogP 2.86, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): CCC(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)O
InChIKey: NCZOQPHQZJOIEL-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 316.31, ALogP 2.12, HBA 4, HBD 3, PSA 108.64, QED 0.76
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nsnc12)Nc1ccc2c(c1)OCCO2
InChIKey: FUIBYMAVVIPLDO-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 420.47, ALogP 1.77, HBA 8, HBD 2, PSA 119.51, QED 0.62
Compound (SMILES): O=C(Nc1ccc(F)cc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: MRDPRCNTZZFMET-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.54, ALogP 3.61, HBA 7, HBD 2, PSA 96.39, QED 0.52
Compound (SMILES): O=C(NCc1ccccc1Cl)NCc1ccccc1Cl
InChIKey: NNEWTFYPGINMGI-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 309.2, ALogP 3.99, HBA 1, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): COc1ccc(C2(N3CCN(c4cccc(C)c4C)CC3)C(=O)c3ccccc3C2=O)cc1
InChIKey: BTARDGRZSMPISR-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 440.54, ALogP 4.41, HBA 5, HBD 0, PSA 49.85, QED 0.56
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3n(c2=O)CCS3)cc1
InChIKey: GEPFOJGQUAGBAE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.37, ALogP 1.29, HBA 6, HBD 1, PSA 73.22, QED 0.86
Compound (SMILES): COc1cc(OC)cc(C(=O)n2nc(C)cc2C)c1
InChIKey: WZKXIRZYCVLIHB-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50  7888.5 nM (pChEMBL 5.103000164031982)
Descriptors: MW 260.29, ALogP 2.21, HBA 5, HBD 0, PSA 53.35, QED 0.85
Compound (SMILES): SC1=NCCc2ccccc2C1c1ccccc1Cl
InChIKey: NLOAXZFZIURKOM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 287.81, ALogP 4.36, HBA 1, HBD 1, PSA 12.36, QED 0.75
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2
InChIKey: RVNIUCRTBTYTAO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.55, ALogP 5.27, HBA 3, HBD 0, PSA 36.44, QED 0.59
Compound (SMILES): O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)Nc1ccc2c(c1)OCO2
InChIKey: OZZFFBQVBZCHNC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.9, ALogP 1.89, HBA 8, HBD 1, PSA 120.47, QED 0.62
Compound (SMILES): Cc1nc2ccccc2c2c1C(=O)N(CCC1=CCCCC1)C2=O
InChIKey: KZSLTCCXVXTCOE-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 320.39, ALogP 4.03, HBA 3, HBD 0, PSA 50.27, QED 0.63
Compound (SMILES): CCN(CC)CCC(c1ccc2c(c1)OCO2)c1c(OC)cc(OC)c2c(-c3ccccc3)cc(=O)oc12
InChIKey: DLUMNNFOTOWHGY-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 515.61, ALogP 6.07, HBA 7, HBD 0, PSA 70.37, QED 0.24
Compound (SMILES): COc1ccccc1CNC(=O)C1CCCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)C1
InChIKey: IKNPHJJJFISHDW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 465.55, ALogP 4.14, HBA 7, HBD 1, PSA 71.76, QED 0.46
Compound (SMILES): CN(C)c1ccc(P(=O)(Nc2cccc(C(F)(F)F)c2)N2CCOCC2)c(NC(=O)c2cccs2)c1
InChIKey: WQUJYKZQNJONJV-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 538.53, ALogP 5.35, HBA 5, HBD 2, PSA 73.91, QED 0.4
Compound (SMILES): CCC(CC)C(=O)c1c[nH]c(C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: SLDYQESYGOANSV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.47, ALogP 3.6, HBA 3, HBD 1, PSA 56.41, QED 0.81
Compound (SMILES): CCCN(CCC)CC(O)CN1C(=O)N(CN2C(=O)N(CC(O)CN(CCC)CCC)C(=O)C2(C)C)C(C)(C)C1=O
InChIKey: CAYUBHBMCOYMMJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 582.79, ALogP 2, HBA 8, HBD 2, PSA 128.18, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(=O)n(C(=O)C3CC3)s2)cc1
InChIKey: KIIPOIJIJIQCCN-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 303.34, ALogP 1.92, HBA 6, HBD 1, PSA 81.06, QED 0.94
Compound (SMILES): CC1(C)CC2C1CCC1(O)CC2(C)CCC1N(O)c1ccc(C(=O)NCCO)cn1
InChIKey: PRTWBOPTBXPVPM-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 417.55, ALogP 2.75, HBA 6, HBD 4, PSA 105.92, QED 0.55
Compound (SMILES): O=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccccc2)C(C(F)(F)F)(C(F)(F)F)N1
InChIKey: SKYDCFJLHBKZCB-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 394.23, ALogP 1.98, HBA 4, HBD 3, PSA 95.99, QED 0.65
Compound (SMILES): CCOCCCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CC
InChIKey: GHGNJLOTGNIBJY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.45, ALogP 1.69, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CCCCSCCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O
InChIKey: DALZUWQKJSUEIX-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 495.67, ALogP 2.7, HBA 7, HBD 1, PSA 97.71, QED 0.48
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1cccnc1
InChIKey: MAMXMFXRLGXJEW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.77, ALogP 3.63, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)NCC2CCOCC2)cc1C
InChIKey: GZJYUQIVPYGYEW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 389.5, ALogP 1.24, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): Cc1cc(=O)n2c3ccccc3n(CC(O)CN3CCC(C)CC3)c2c1C#N
InChIKey: KFHVOZHVWAANSU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.48, ALogP 2.53, HBA 6, HBD 1, PSA 73.67, QED 0.76
Compound (SMILES): COc1ccc(C(=O)c2ccccc2)cc1Br
InChIKey: SGPFOQDTPIYOFM-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 291.14, ALogP 3.69, HBA 2, HBD 0, PSA 26.3, QED 0.81
Compound (SMILES): CC(C)CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1F
InChIKey: UFRDRUHXXDFRBJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 379.41, ALogP 4.55, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1OC
InChIKey: BVAIVGXZBLKFNF-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 467.47, ALogP 5.28, HBA 7, HBD 1, PSA 86.48, QED 0.26
Compound (SMILES): CC(C)c1ccc(NC(=O)C2CC3CCC2C3)cc1
InChIKey: QZBXORJMNFUQQM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 257.38, ALogP 4.18, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccc(C(C)(C)C)cc1
InChIKey: PIGAVMPGGQBFFK-LULLPPNCSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.48, ALogP 3.26, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): Cc1ccc(-c2cn3nc(-c4ccccc4)c(-c4ccccc4)nc3n2)cc1
InChIKey: PSTITRYDAFFGSV-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 362.44, ALogP 5.43, HBA 4, HBD 0, PSA 43.08, QED 0.43
Compound (SMILES): O=C(CSc1nccn1-c1ccccc1)c1ccc(Br)cc1
InChIKey: JIOJKGCMYISMSZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.27, ALogP 4.61, HBA 4, HBD 0, PSA 34.89, QED 0.48
Compound (SMILES): CC(=O)Nc1nc2c(ccc3ccccc32)s1
InChIKey: VHOMPDNBVNOAKT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 242.3, ALogP 3.41, HBA 3, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): COc1ccc(CCNC(=O)C2(C)CCC(=O)N2Cc2ccc(C)cc2)cc1OC
InChIKey: ABRLRYYNWXKJHO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.51, ALogP 3.25, HBA 4, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): CC(=O)c1cn(CC(=O)Nc2ccc(C)c(C)c2)c2ccccc12
InChIKey: VJLONGAKINUBAA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 320.39, ALogP 4.1, HBA 3, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): COC(=O)c1cc(-c2ccc(Br)cc2)on1
InChIKey: QDMKBPFKVHCOEZ-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 282.09, ALogP 2.89, HBA 4, HBD 0, PSA 52.33, QED 0.79
Compound (SMILES): Oc1c2c(nc3cc(-c4cccc(Cl)c4)nn13)CCC2
InChIKey: VBYONGOUHSHGSV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.73, ALogP 3.24, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1
InChIKey: MPYFCIXEKJFZLE-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 345.23, ALogP 3.8, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): O=C(c1cc2ccccc2s1)N1CCOCC1
InChIKey: BQBXBCPUICXXRC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 247.32, ALogP 2.37, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCCCCCC(=O)Oc1ccc(N2C(=O)CCC2=O)cc1
InChIKey: WRJYENHIJRQRFF-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 303.36, ALogP 3.22, HBA 4, HBD 0, PSA 63.68, QED 0.34
Compound (SMILES): CC(C)c1ccc(O)c(NC(=O)c2nc[nH]n2)c1
InChIKey: DBQOJGRDUAVBEQ-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 = 15727.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.27, ALogP 1.89, HBA 4, HBD 3, PSA 90.9, QED 0.72
Compound (SMILES): O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: AEVQUNYDBXFHOP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 456.52, ALogP 2.7, HBA 6, HBD 0, PSA 101.06, QED 0.49
Compound (SMILES): CNS(=O)(=O)c1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)cc1
InChIKey: KYDXOETYMSFDFZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.46, ALogP 3.49, HBA 6, HBD 2, PSA 105.46, QED 0.46
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1N=C(S)NC
InChIKey: GHUNMSMWUMHIJJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 320.44, ALogP 3.73, HBA 4, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): COc1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1OC
InChIKey: LRJYNNMGVQTTRS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.35, ALogP 2.17, HBA 7, HBD 1, PSA 78.27, QED 0.93
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)Cn1cc2c(n1)CCCC2
InChIKey: KOZOEBOPDTXVRQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 303.79, ALogP 3.36, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): CCCN1Cc2cccc(C(=O)NC(CC(=O)OCC)c3ccc(OCC)c(OC)c3)c2C1=O
InChIKey: UWQCYMYNOXIFCJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.55, ALogP 3.88, HBA 6, HBD 1, PSA 94.17, QED 0.5
Compound (SMILES): Cc1ccc(C(C)C)cc1OCCN1CCCC1
InChIKey: WXJQPCRWHIIFSP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 247.38, ALogP 3.59, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Cc1c(CCO)c(O)oc2nnc(-c3ccccc3)c1-2.Cl
InChIKey: KEBAFRKBSICYBU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.29, ALogP 2.39, HBA 5, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)Cc1cccc(OC)c1
InChIKey: XKLSLQRIDUZKNN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.48, ALogP 4.52, HBA 6, HBD 2, PSA 99.03, QED 0.48
Compound (SMILES): Cc1cc(C)c2c(N)c3ccccc3nc2n1
InChIKey: TZNYLDDNIITWPM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 223.28, ALogP 2.98, HBA 3, HBD 1, PSA 51.8, QED 0.6
Compound (SMILES): COc1ccc(-c2csc(Nc3ccc(C)cn3)n2)cc1
InChIKey: VEQFWDSQSORWQK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.38, ALogP 4.27, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): O=C(O)c1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1
InChIKey: KOYVJIGBLQRTRF-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 233.18, ALogP 1.68, HBA 4, HBD 2, PSA 109.12, QED 0.62
Compound (SMILES): COc1ccc(C2CC(=O)c3c([nH]c(C(=O)OC4CCCC4)c3C)C2)cc1OC
InChIKey: BDEYONAFDVSRTP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.47, ALogP 4.35, HBA 5, HBD 1, PSA 77.62, QED 0.76
Compound (SMILES): COCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1c[nH]c2ccccc12
InChIKey: RINLZTLPHNYQHV-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 465.54, ALogP 3.57, HBA 8, HBD 2, PSA 103.29, QED 0.38
Compound (SMILES): C[As+](C)(c1ccc(Br)c([N+](=O)[O-])c1)c1ccc(Br)c([N+](=O)[O-])c1.O=[N+]([O-])O
InChIKey: QIRTZFGQAVHKFZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 506.99
Compound (SMILES): Cl.O=C(NCc1ccccc1)N1CCNCC1
InChIKey: YASPZEOFWKIMAU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 219.29, ALogP 0.8, HBA 2, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): O=C(NCC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)C(=O)Nc1ccccc1
InChIKey: JBNKWZALIFLPMA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 410.43, ALogP 2.2, HBA 5, HBD 2, PSA 121.65, QED 0.44
Compound (SMILES): CC(CC(=O)Nc1nncs1)c1ccccc1
InChIKey: WTGIKFBKHNYLOG-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 247.32, ALogP 2.67, HBA 4, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): CCn1cc(C(=O)N[C@H](C(=O)NCCCN2CCOCC2)C(C)C)c(=O)c2cc3c(cc21)OCO3
InChIKey: XCBKRSOISFLSKT-QFIPXVFZSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 486.57, ALogP 1.34, HBA 8, HBD 2, PSA 111.13, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CC2
InChIKey: YSAGJEYBYODZGD-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 554.64, ALogP 4.45, HBA 6, HBD 0, PSA 85.38, QED 0.41
Compound (SMILES): C=CCNc1nc(-c2ccc(O)c(C(N)=O)c2)cs1.Cl
InChIKey: WLGBVLSVHFCNEN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.33, ALogP 2.21, HBA 5, HBD 3, PSA 88.24, QED 0.73
Compound (SMILES): CC(C)c1ccc(NC(=O)COC(=O)/C=C/c2cccc(Br)c2)cc1
InChIKey: DWMOMMVGJHACRO-IZZDOVSWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.29, ALogP 4.77, HBA 3, HBD 1, PSA 55.4, QED 0.56
Compound (SMILES): CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\c1ccc(Cl)cc1.c1ccncc1
InChIKey: CTCVSQWKASZIQY-HYMQDMCPSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 455.92
Compound (SMILES): CC(=O)Oc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCN(c2ncccn2)CC1
InChIKey: RSGCRDWFUOFDES-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 463.49, ALogP 1.61, HBA 9, HBD 0, PSA 109.08, QED 0.32
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)n2CCN2CCOCC2)cc1
InChIKey: GBDOHTMVCUBAKN-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 365.43, ALogP 2.4, HBA 6, HBD 0, PSA 56.59, QED 0.69