lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccccc1)n1nc(-c2ccco2)nc1SCc1ccccc1
InChIKey: VOMCIQDADOVMPY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.45, ALogP 4.71, HBA 6, HBD 0, PSA 60.92, QED 0.46
Compound (SMILES): O=C1/C(=C/C=C/C=C/Nc2ccccc2)SC(=S)N1Cc1ccccc1
InChIKey: PELKFTHIRBHGRQ-YGDSPFDBSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.52, ALogP 5.11, HBA 4, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: PBCVFPLNIAEGRZ-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 = 6275 nM (pChEMBL 5.199999809265137)
Descriptors: MW 531.63, ALogP 3.77, HBA 5, HBD 0, PSA 95.07, QED 0.47
Compound (SMILES): CCCC(=O)N1c2ccc(-c3csc(N)n3)cc2CC1C
InChIKey: AEDOIDKXRHGTQB-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 301.42, ALogP 3.47, HBA 4, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)c(C)c1
InChIKey: YKKZJHWXDWCMIW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.45, ALogP 3.88, HBA 4, HBD 1, PSA 80.31, QED 0.57
Compound (SMILES): NC(=O)c1cccnc1Nc1cccc([N+](=O)[O-])c1
InChIKey: GZFVXWJVRLWUKL-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 258.24, ALogP 1.83, HBA 5, HBD 2, PSA 111.15, QED 0.64
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(N(C)C)cc2)c1OC
InChIKey: ZXAPPNXXBOJWLT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.36, ALogP 3.02, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccc(N3CCCC3)cc2)cc(C)c1Cl
InChIKey: PXSLRESASRTRRI-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.87, ALogP 4.57, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)cc1CNc1ccc(F)c(F)c1
InChIKey: OKWKUHCNDYJOAV-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 298.68, ALogP 4.14, HBA 3, HBD 1, PSA 55.17, QED 0.68
Compound (SMILES): O.S=C1NC=NC2N=CNC12
InChIKey: IFEFZCPXSZSSQI-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assay for Modulators of Hemoglobin Beta Chain Splicing at IVS2 705 locus. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 154.2, ALogP -0.73, HBA 4, HBD 2, PSA 48.78, QED 0.45
Compound (SMILES): COc1ccc(OC)c(C(c2nnnn2C2CCCC2)N2CCc3ccccc3C2)c1
InChIKey: FJBYQCDEDRMELR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.53, ALogP 3.95, HBA 7, HBD 0, PSA 65.3, QED 0.6
Compound (SMILES): Cc1cc(C)n2nc(C(=O)Nc3ccc4c(c3)OCO4)cc2n1
InChIKey: NPHUWKLTZRMZBE-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 310.31, ALogP 2.33, HBA 6, HBD 1, PSA 77.75, QED 0.79
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)C/C=C\[C@@H](C)[C@@H](CO)OC
InChIKey: NCQCXDWCUSQRSR-HKRAXMBVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.43, ALogP 1.48, HBA 5, HBD 2, PSA 84.86, QED 0.49
Compound (SMILES): COc1ccc(CN(C(=O)c2cccs2)C(C(=O)NC2CCCCC2)c2ccc3ncccc3c2)cc1
InChIKey: ZLDUCYHRINOJTK-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 513.66, ALogP 6.14, HBA 5, HBD 1, PSA 71.53, QED 0.31
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCCSc1nnnn1-c1ccccc1
InChIKey: JJGDZUPNMLDCEM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 481.59, ALogP 1.96, HBA 11, HBD 1, PSA 119.52, QED 0.31
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)c1
InChIKey: IPMUYBILLXKKCI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.5, ALogP 2.41, HBA 7, HBD 1, PSA 100.85, QED 0.54
Compound (SMILES): CSc1nc(-c2ccccc2)nc(N2CCCC2)c1C(C)=O
InChIKey: XTJRMLAYKWEMFA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.43, ALogP 3.67, HBA 5, HBD 0, PSA 46.09, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccccc1)C1C(=O)c2ccccc2C1=O
InChIKey: YXFGAICZGGUTCL-ZHACJKMWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.29, ALogP 2.96, HBA 3, HBD 0, PSA 51.21, QED 0.64
Compound (SMILES): NC(=S)N=Nc1c(O)[nH]c2ccccc12
InChIKey: PEYNLAQGUNUQLY-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 220.26, ALogP 2.2, HBA 3, HBD 3, PSA 86.76, QED 0.51
Compound (SMILES): O=c1c(Cl)c(N2CCCCC2)cnn1-c1nc2ccccc2[nH]1
InChIKey: XLJIOWGHEOBBIN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.79, ALogP 2.75, HBA 5, HBD 1, PSA 66.81, QED 0.78
Compound (SMILES): CN1C(=O)C(=C(Nc2ccccc2)SCc2ccccc2Cl)C(=O)N(C)C1=O
InChIKey: PBNWZMPSMRXQGO-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 415.9, ALogP 3.95, HBA 5, HBD 1, PSA 69.72, QED 0.59
Compound (SMILES): COCCCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)nc2ccccc2c1=O
InChIKey: KYMREDBJGGETLU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 522.58, ALogP 4.02, HBA 9, HBD 2, PSA 124.69, QED 0.17
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(NC3CCCCC3)nc(N3CCCC3)n2)cc1
InChIKey: WKITUBGDGDTMFC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 383.46, ALogP 3.87, HBA 8, HBD 2, PSA 109.11, QED 0.57
Compound (SMILES): CC(=O)c1ccc2c(c1)C1C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC1C(c1ccccc1)N2
InChIKey: BGFCFSUMQMMXNS-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 479, ALogP 6.84, HBA 5, HBD 1, PSA 72.24, QED 0.19
Compound (SMILES): C1=Nc2c(Nc3ccccc3)ncnc2Oc2ccccc21
InChIKey: SINOSSINPUUMEM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.31, ALogP 4.08, HBA 5, HBD 1, PSA 59.4, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)c2cccs2)cc1
InChIKey: DTHZTXGJRSLGFS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 17395 nM (pChEMBL 4.760000228881836)
Descriptors: MW 233.29, ALogP 3.01, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): COc1cccc(F)c1C(=O)NC(=O)Nc1ccc2nc(C)oc2c1
InChIKey: JDAOPSSSJDAFQN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.31, ALogP 3.25, HBA 5, HBD 2, PSA 93.46, QED 0.76
Compound (SMILES): Cc1ccccc1Cn1ccc(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)n1
InChIKey: FJCYEZWIBUQBRS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466.42, ALogP 4.81, HBA 7, HBD 1, PSA 90.25, QED 0.4
Compound (SMILES): CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: DQYILCRYEVYZBN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 407.51, ALogP 3.64, HBA 5, HBD 0, PSA 56.47, QED 0.59
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: PWWHZOQXRNMTRH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.73, ALogP 4.19, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): Cc1occc1-c1nc(-c2ccccn2)no1
InChIKey: KDRWFTBQORSHMJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 227.22, ALogP 2.7, HBA 5, HBD 0, PSA 64.95, QED 0.67
Compound (SMILES): Cc1cc(NC(=O)c2cc(C(C)C)on2)no1
InChIKey: JHLLHZZTXIRHMN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 235.24, ALogP 2.35, HBA 5, HBD 1, PSA 81.16, QED 0.88
Compound (SMILES): CCCCCCSC1=C(C#N)C(c2ccc(C)o2)CC(=O)N1
InChIKey: GZQWTMNUGUESAA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.44, ALogP 4.24, HBA 4, HBD 1, PSA 66.03, QED 0.76
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(N4CCCC4)c1c23
InChIKey: ULIAXSNTGOPPCA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.32, ALogP 3.64, HBA 4, HBD 0, PSA 46.34, QED 0.54
Compound (SMILES): CCOc1cc(CNc2ccccc2)cc(Br)c1OCc1ccccc1F
InChIKey: AGBSPJWMWCKPTN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 430.32, ALogP 6.18, HBA 3, HBD 1, PSA 30.49, QED 0.46
Compound (SMILES): CC(C)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3
InChIKey: AXKFCVCCISFWBQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 278.74, ALogP 3.72, HBA 3, HBD 0, PSA 39.44, QED 0.79
Compound (SMILES): COc1cccc(NCc2cc3c(C(C)(C)C)nn(-c4ccccc4)c3nc2O)c1
InChIKey: SXWMIGLTDPJSFQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 5.04, HBA 6, HBD 2, PSA 72.2, QED 0.49
Compound (SMILES): Cl.c1ccc(N2CCN(c3nc(NCc4ccco4)c4ccccc4n3)CC2)cc1
InChIKey: CNXUBVFHCOZPCR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.47, ALogP 4.16, HBA 6, HBD 1, PSA 57.43, QED 0.56
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: RNOQQHRHOFZNBY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.3, ALogP 2.41, HBA 5, HBD 2, PSA 80.64, QED 0.51
Compound (SMILES): COc1cc2c(-c3ccc(O)cc3)nc3c(c(C)nn3-c3ccccc3)c2cc1OC
InChIKey: IAPHBOSWRVYHSF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 411.46, ALogP 5.27, HBA 6, HBD 1, PSA 69.4, QED 0.44
Compound (SMILES): Brc1ccc2c(c1)C(OC1CN3CCC1CC3)c1ccccc1CS2.O=C(O)/C=C\C(=O)O
InChIKey: HIQLIJNQONFAKG-BTJKTKAUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.38, ALogP 5.26, HBA 3, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): CCn1c(SCc2ccc(Cl)cc2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F
InChIKey: XRRMBLGHXUZKKW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 463.92, ALogP 6.12, HBA 6, HBD 0, PSA 48.53, QED 0.32
Compound (SMILES): COc1cc(OC)c(N(C)C(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)cc1Cl
InChIKey: QSRIWRGQGZFGJB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.94, ALogP 4.05, HBA 7, HBD 0, PSA 73.66, QED 0.6
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)NC1CC1)CCCCCC2)c1ccco1
InChIKey: WAXNSAUEGUCFGA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.46, ALogP 4.14, HBA 4, HBD 2, PSA 71.34, QED 0.86
Compound (SMILES): Cc1nn(Cc2ccc(C(=O)Nc3nccs3)cc2)c(C)c1Cl
InChIKey: QXGQILWUEPFTRO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.84, ALogP 3.91, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1cccc[n+]1[O-]
InChIKey: UPVAMOSEJFBYAL-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.53, ALogP 2.68, HBA 7, HBD 1, PSA 86.97, QED 0.37
Compound (SMILES): Cc1c(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cccc1-c1nc2cc(Cl)ccc2o1
InChIKey: QTYJFMVTLNYJFR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 473.87, ALogP 6.88, HBA 6, HBD 1, PSA 111.41, QED 0.22
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O/N=C(\C)CCC(=O)OC[C@@H]2O[C@H](C#Cc3ccccc3)C=C[C@@H]2Oc2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: OKKFEPPEZMREDB-HSLRYKKOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 763.79, ALogP 3.92, HBA 15, HBD 0, PSA 180.78, QED 0.07
Compound (SMILES): CC(=O)Nc1c(C(=O)Nc2cccc(C)c2)nnn1-c1ccc(C)cc1
InChIKey: UORGSDRZBKZJQD-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 349.39, ALogP 3.09, HBA 5, HBD 2, PSA 88.91, QED 0.76
Compound (SMILES): COc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: MZWNMPVRUFGZKY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 225.25, ALogP 2.4, HBA 4, HBD 0, PSA 39.42, QED 0.67
Compound (SMILES): COc1ccccc1CNC(=O)c1oc2ccc(S(=O)(=O)N3CCCC3)cc2c1C
InChIKey: PYWVAXQAFHOZLV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 428.51, ALogP 3.46, HBA 5, HBD 1, PSA 88.85, QED 0.65
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: GUCYXFLYVUTKGY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.37, ALogP 4.45, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(CC(O)COc2ccc3cc(Br)ccc3c2)CC1
InChIKey: KCHWYKWDELVQRY-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 472.41, ALogP 1.77, HBA 5, HBD 1, PSA 73.32, QED 0.67
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)c3ccco3)c2C(N)=O)C1
InChIKey: GCVZSLMMPOUFRW-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 346.45, ALogP 3.84, HBA 4, HBD 2, PSA 85.33, QED 0.89
Compound (SMILES): CCOc1cc(C=O)ccc1OCCSc1ccc(C)cc1
InChIKey: CSWFAWIUYNQZLI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 316.42, ALogP 4.38, HBA 4, HBD 0, PSA 35.53, QED 0.41
Compound (SMILES): COc1cccc(-c2cc3c(=O)n(-c4ccccc4)c(=S)[nH]c3s2)c1
InChIKey: ISDMPOJYBIUHNC-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. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.47, ALogP 4.79, HBA 5, HBD 1, PSA 47.02, QED 0.53
Compound (SMILES): O=C(NNC(=O)c1cccnc1SCc1cccc([N+](=O)[O-])c1)c1ccccn1
InChIKey: OZMSWBYUKJPBDK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 409.43, ALogP 2.75, HBA 7, HBD 2, PSA 127.12, QED 0.36
Compound (SMILES): C=CCNc1nc(N(c2ccccc2)c2ccccc2)nc(-n2ccnc2)n1
InChIKey: XNMNTOFNEHOCDS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.43, ALogP 4.13, HBA 7, HBD 1, PSA 71.76, QED 0.49
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccsc4Br)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: FBSDYUYEHKFKMC-MZNNHXJSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 646.61, ALogP 5.63, HBA 6, HBD 0, PSA 71.85, QED 0.24
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(C)n2)cc1
InChIKey: CTJZPELGYIEQAN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 256.3, ALogP 3.04, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): COc1ccc(/C=C/c2n[nH]c(-c3ccccc3O)n2)cc1OC
InChIKey: BVFYQEXFUILUIC-CSKARUKUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.35, ALogP 3.36, HBA 5, HBD 2, PSA 80.26, QED 0.75
Compound (SMILES): OCC[n+]1c2ccccc2nc2ccc(N3CCOCC3)cc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WMRQNJSFDYKMES-UHFFFAOYSA-M
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 310.38, ALogP 1.5, HBA 4, HBD 1, PSA 49.47, QED 0.59
Compound (SMILES): Cc1ccc(-n2c([S-])c(C(=O)Nc3ccc(OC(F)F)cc3)[n+]3ccc(C(=O)NCCO)cc23)cc1C
InChIKey: GJOJUPDTVUNMCX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 526.57, ALogP 3.31, HBA 6, HBD 3, PSA 96.69, QED 0.24
Compound (SMILES): Brc1ccc(Oc2nsnc2N2CCOCC2)cc1
InChIKey: KZEJHALBAYTKSG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.22, ALogP 2.93, HBA 6, HBD 0, PSA 47.48, QED 0.86
Compound (SMILES): C=CCNc1cnn(-c2ccc(C)cc2)c(=O)c1Cl
InChIKey: ZFFLMXFLQCQDAX-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 275.74, ALogP 2.79, HBA 4, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1ccco1
InChIKey: CLGGIBKTTYRBJG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.33, ALogP 3.51, HBA 5, HBD 2, PSA 89.8, QED 0.75
Compound (SMILES): COCCn1nnnc1C(c1cccs1)N1CCN(c2cc(C)ccc2C)CC1.Cl
InChIKey: KOBSBJDSVWPQMA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.56, ALogP 2.91, HBA 8, HBD 0, PSA 59.31, QED 0.59
Compound (SMILES): N#Cc1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: XANVKORFTYYQCZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.44, ALogP 5.15, HBA 5, HBD 1, PSA 62.7, QED 0.55
Compound (SMILES): O=C(Nc1scc(-c2cccs2)c1C(=O)O)c1cccs1
InChIKey: AHBCTZJURANERV-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 335.43, ALogP 4.49, HBA 5, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): CCOc1ccc(Cn2c(SCCCCC#N)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC
InChIKey: BXEMEFJBLWPSKU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 471.58, ALogP 3.07, HBA 10, HBD 0, PSA 104.07, QED 0.31
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: DUJZAUWVEVOHFR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.5, ALogP 4.96, HBA 3, HBD 3, PSA 91.06, QED 0.34
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)ccc1Cl
InChIKey: WVGHXNLCEMICDU-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 535.53, ALogP 4.95, HBA 8, HBD 1, PSA 84.3, QED 0.34
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCN(C)CC4)nc3n(CCc3ccccc3)c2=O)cc1
InChIKey: FYMNGHSBEWEEMA-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 456.55, ALogP 2.86, HBA 8, HBD 0, PSA 76.38, QED 0.44
Compound (SMILES): Cc1cc2ncc(-c3ncc(C(F)(F)F)cc3Cl)cn2n1
InChIKey: MADVGTOBEDITFO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 312.68, ALogP 3.77, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(=O)c1ccccc1O
InChIKey: XQJNIXGRPDHYCN-ZHACJKMWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.28, ALogP 2.36, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): Cc1cccc(-n2nnnc2SC(C)C(=O)NCCC2=CCCCC2)c1
InChIKey: REIJURHIXDNECH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.51, ALogP 3.46, HBA 6, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): c1ccc2c(c1)OCCOCCOCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIKey: GLWJYTMHGPSPNN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 536.62, ALogP 3.02, HBA 10, HBD 0, PSA 92.3, QED 0.5
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2NCCO)C(=O)c2ccccc2C3=O)CC1
InChIKey: RHTBAZIQWXIZIT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.46, ALogP 2.74, HBA 5, HBD 2, PSA 86.71, QED 0.71
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C(C)N1CCc2cc(OC)c(OC)cc2C1
InChIKey: NFVPGJVINOYYRR-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 469.51, ALogP 3.89, HBA 6, HBD 2, PSA 92.89, QED 0.51
Compound (SMILES): Cc1ccc(C(c2c(O)n3c(nc2=O)SCC3)c2c(O)n3c(nc2=O)SCC3)cc1
InChIKey: GAMFZWDDKFRMRS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 442.52, ALogP 1.91, HBA 10, HBD 2, PSA 110.24, QED 0.59
Compound (SMILES): Cc1nn(-c2cccc(Cl)c2)c2c1C(c1ccncc1)C(C#N)=C(N)O2
InChIKey: VCXICXJQDSXXEZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.81, ALogP 3.45, HBA 6, HBD 1, PSA 89.75, QED 0.75
Compound (SMILES): Cc1ccoc1C(=O)Nc1cccc(Oc2ccccc2)c1
InChIKey: UKGKYXWGVPAVKV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.32, ALogP 4.63, HBA 3, HBD 1, PSA 51.47, QED 0.76
Compound (SMILES): COc1ccc(-c2cc3nc4ccccc4n3c(N)c2C#N)cc1
InChIKey: YBIXMOPQHGILHP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.35, ALogP 3.62, HBA 5, HBD 1, PSA 76.34, QED 0.61
Compound (SMILES): NC(=O)/C(=C\c1ccncc1)c1cccc2ccccc12
InChIKey: OZICVIHHJDBMNI-ATVHPVEESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 274.32, ALogP 3.26, HBA 2, HBD 1, PSA 55.98, QED 0.75
Compound (SMILES): C=CCn1c(SCc2csc(-c3ccc(Cl)cc3)n2)nnc1-c1ccccc1OC
InChIKey: ZPGIAYXQLTVUBN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.01, ALogP 6.21, HBA 7, HBD 0, PSA 52.83, QED 0.23
Compound (SMILES): CC(=O)N(CCC(Cc1ccccc1)c1ccco1)Cc1ccco1
InChIKey: FEFIQTAHTILAMN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.42, ALogP 4.64, HBA 3, HBD 0, PSA 46.59, QED 0.6
Compound (SMILES): O=C(Nc1ccc2nsnc2c1)NC1CCCCC1
InChIKey: XPTCSEGXLJSYKX-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 276.37, ALogP 3.15, HBA 4, HBD 2, PSA 66.91, QED 0.89
Compound (SMILES): O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCc1nc2ccccc2s1
InChIKey: QJHCRQKVOCZVDC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 446.55, ALogP 2.99, HBA 7, HBD 0, PSA 85.8, QED 0.52
Compound (SMILES): COc1cccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc(O)c3cnn(-c4ccc(F)cc4)c3n2)c1OC
InChIKey: WRPQOSPYXMAFJL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 590.66, ALogP 5.21, HBA 11, HBD 1, PSA 114.96, QED 0.19
Compound (SMILES): Cc1cccc(-c2noc(CCc3ccccc3)n2)c1
InChIKey: ZRRGWMZHAFEENQ-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 264.33, ALogP 3.83, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): O=C(c1ccc(F)cc1)n1ccc(-c2cnc(-c3ccccc3)s2)n1
InChIKey: IFOCPCKYUOWVCL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.39, ALogP 4.5, HBA 5, HBD 0, PSA 47.78, QED 0.55
Compound (SMILES): COC(=O)c1cccc([N+](=O)[O-])c1CN1CCN(c2c(C)cccc2C)CC1
InChIKey: GECZCJFICUIMSI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.45, ALogP 3.32, HBA 6, HBD 0, PSA 75.92, QED 0.45
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC=C1C(=O)NC(=S)NC1=O
InChIKey: MRAINDNXXUSXSU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 353.43, ALogP 1.31, HBA 7, HBD 3, PSA 96.53, QED 0.32