lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(/N=C\C23c4ccccc4C(c4ccccc42)C2C(=O)N(c4ccc(OC)cc4)C(=O)C23)cc1
InChIKey: QEYZTSBBFRRISY-OJYCWLPVSA-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 512.61, ALogP 6.21, HBA 4, HBD 0, PSA 58.97, QED 0.24
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1ccccn1
InChIKey: FYMLWJAMXQEYLH-RIYZIHGNSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 229.24, ALogP 1.75, HBA 4, HBD 1, PSA 67.49, QED 0.64
Compound (SMILES): COc1cc(/C=N/N2CCOCC2)ccc1OCc1ccccc1
InChIKey: OZEUFUXAMRWUMQ-XSFVSMFZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.4, ALogP 2.94, HBA 5, HBD 0, PSA 43.29, QED 0.77
Compound (SMILES): Cc1ccnc(/N=C/c2nc(-c3ccccc3Br)oc2O)c1
InChIKey: SFOJPNZKNUDNME-DJKKODMXSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 358.2, ALogP 4.26, HBA 5, HBD 1, PSA 71.51, QED 0.71
Compound (SMILES): CO/N=C/C(=N\Nc1ccccc1)C(=O)c1ccccc1
InChIKey: OYOVEXCMYICOKQ-XILPRMTJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.32, ALogP 2.97, HBA 5, HBD 1, PSA 63.05, QED 0.5
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c(C)o1
InChIKey: BBIGDQOCZUZLKI-FRKPEAEDSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.29, ALogP 2.39, HBA 5, HBD 1, PSA 73.06, QED 0.69
Compound (SMILES): CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1
InChIKey: NLVYXUSXGODAPD-WYMPLXKRSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 410.86, ALogP 4.42, HBA 5, HBD 2, PSA 96.59, QED 0.48
Compound (SMILES): OC1(c2ccc(F)cc2)CS/C(=N\c2cccnc2)N1Cc1ccco1
InChIKey: ACKLGCIZAVCIRE-PYCFMQQDSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.42, ALogP 3.9, HBA 5, HBD 1, PSA 61.86, QED 0.76
Compound (SMILES): O=C1C(/C=N/c2ccccc2O)=C(O)c2ccccc21
InChIKey: JZLYNIACPQFENR-RQZCQDPDSA-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 265.27, ALogP 3.26, HBA 4, HBD 2, PSA 69.89, QED 0.82
Compound (SMILES): O=C(CNc1cccc2ccccc12)N/N=C/c1cccc(Oc2ccccc2)c1
InChIKey: DXFTWWXWGYWTGV-WPWMEQJKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.46, ALogP 5.19, HBA 4, HBD 2, PSA 62.72, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)N/N=C/C2=Cc3ccccc3OC2C)cc1
InChIKey: CLSZALQGDDDUFT-UDWIEESQSA-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 306.37, ALogP 3.58, HBA 3, HBD 1, PSA 50.69, QED 0.7
Compound (SMILES): COc1ccc2cc(/C(C)=N/NC(=O)c3cc(-c4cccnc4)nc4ccccc34)ccc2c1
InChIKey: SOXLRTQJSXQUBN-FDAWAROLSA-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 446.51, ALogP 5.61, HBA 5, HBD 1, PSA 76.47, QED 0.28
Compound (SMILES): Fc1cccc(/C=N/Nc2nc3ccccc3[nH]2)c1
InChIKey: YLUFEGJYBQSZHC-CXUHLZMHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 254.27, ALogP 3.15, HBA 3, HBD 2, PSA 53.07, QED 0.56
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc3c(c2)OCO3)s1
InChIKey: YMZGYSUDWBXNFP-IFRROFPPSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 438.43, ALogP 1.76, HBA 12, HBD 2, PSA 155.57, QED 0.35
Compound (SMILES): COc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIKey: CSTULWDXJNUOOL-UFFVCSGVSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 386.48, ALogP 2.5, HBA 5, HBD 3, PSA 97.97, QED 0.38
Compound (SMILES): Cc1cc(N/N=C/c2cccc(Br)c2)nc2ccccc12
InChIKey: AJRBETIWQJTFET-YBFXNURJSA-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 340.22, ALogP 4.75, HBA 3, HBD 1, PSA 37.28, QED 0.55
Compound (SMILES): COc1ccccc1/C=C/C=N/n1c(S)nnc1-c1cc(C)[nH]n1
InChIKey: HMGGNGFWZMVINS-VZGLCWHJSA-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 340.41, ALogP 2.82, HBA 7, HBD 2, PSA 80.98, QED 0.55
Compound (SMILES): CCOC(=O)c1c(N)sn(-c2ccccc2C)c1=S
InChIKey: JUUUHEFFBUDHAX-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 294.4, ALogP 3.34, HBA 6, HBD 1, PSA 57.25, QED 0.7
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2Cl)c1COc1ccc(F)cc1
InChIKey: DQYQFQMKQDPCAA-NUGSKGIGSA-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 456.83, ALogP 2.37, HBA 10, HBD 2, PSA 146.34, QED 0.32
Compound (SMILES): COc1cccc(/C=N/NC(=O)C(=O)N/N=C/c2cccc(OC)c2O)c1O
InChIKey: HGGFKPNZBFGOHM-LQGKIZFRSA-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 386.36, ALogP 0.72, HBA 8, HBD 4, PSA 141.84, QED 0.33
Compound (SMILES): CCOC(=O)/C(=N\Nc1c(Br)cc(Br)cc1Br)C(C)=O
InChIKey: IJMPACAHCDZPTA-YBEGLDIGSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.94, ALogP 3.89, HBA 5, HBD 1, PSA 67.76, QED 0.31
Compound (SMILES): CCc1nnc(N/N=C/c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)n1N
InChIKey: RRIABCVKWRTOMY-YBFXNURJSA-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 372.43, ALogP 2.14, HBA 9, HBD 2, PSA 127.5, QED 0.34
Compound (SMILES): COc1ccc(OC)c(/C=N/c2ccccc2-c2nc3ccccc3[nH]2)c1
InChIKey: GUGBGOIMSXTDFF-OEAKJJBVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.41, ALogP 5, HBA 4, HBD 1, PSA 59.5, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)Cc1cccn1C)c1ccc([N+](=O)[O-])cc1
InChIKey: LHOOBSWKIAQHPY-LFIBNONCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.32, ALogP 2.02, HBA 5, HBD 1, PSA 89.53, QED 0.52
Compound (SMILES): Cc1cc(-c2ccccc2)nc(N/N=C/c2ccc([N+](=O)[O-])cc2)n1
InChIKey: YZEUWNDTGFSRCI-XDHOZWIPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 333.35, ALogP 3.81, HBA 6, HBD 1, PSA 93.31, QED 0.44
Compound (SMILES): COc1cccc(NC(=O)C(=O)N/N=C/c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)c1
InChIKey: RMECFAWLSSKPKT-BRJLIKDPSA-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 459.33, ALogP 4.5, HBA 5, HBD 2, PSA 84.72, QED 0.33
Compound (SMILES): C(=N/Nc1nc2ccccc2[nH]1)\C1CCCCC1
InChIKey: SMWMWPMXBMSTCX-XNTDXEJSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 242.33, ALogP 3.54, HBA 3, HBD 2, PSA 53.07, QED 0.64
Compound (SMILES): CSC(=S)N/N=C/c1c[nH]c2ccccc12
InChIKey: MQILUGFUDMJLIX-NTUHNPAUSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 249.36, ALogP 2.74, HBA 3, HBD 2, PSA 40.18, QED 0.49
Compound (SMILES): Oc1nncc(N/N=C/c2ccco2)n1
InChIKey: YCCWLJGKOCGSMA-RUDMXATFSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 205.18, ALogP 0.62, HBA 7, HBD 2, PSA 96.43, QED 0.56
Compound (SMILES): O=C(CCc1ccccc1)N/N=C\c1cc2c(cc1Br)OCO2
InChIKey: QASYTPOBTLLTQP-GRSHGNNSSA-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 375.22, ALogP 3.26, HBA 4, HBD 1, PSA 59.92, QED 0.64
Compound (SMILES): CCOP(=O)(OCC)/C(C#N)=C/c1ccc([N+](=O)[O-])cc1
InChIKey: QODUPRCGIMGYHT-UKTHLTGXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.25, ALogP 3.73, HBA 6, HBD 0, PSA 102.46, QED 0.33
Compound (SMILES): Oc1ccc(/C=N/Nc2cccc3cccnc23)c(O)c1
InChIKey: XHFHISCLVHPFPB-VCHYOVAHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.3, ALogP 3.09, HBA 5, HBD 3, PSA 77.74, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccco1)NCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: GBSXMMBDXQPZFT-SAWMHMBASA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.31, ALogP 1.47, HBA 6, HBD 2, PSA 126.84, QED 0.34
Compound (SMILES): O=C(N/N=C/CCc1ccccc1)c1ccc(CN2c3cccc4cccc(c34)S2(=O)=O)cc1
InChIKey: ZHBQTUBHGCAOLL-MTDXEUNCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 469.57, ALogP 4.9, HBA 4, HBD 1, PSA 78.84, QED 0.31
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)c1csc(Nc2ccccc2)n1
InChIKey: AAMBFOICAXXPQH-ULJHMMPZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 400.89, ALogP 4.92, HBA 7, HBD 2, PSA 75.61, QED 0.33
Compound (SMILES): O=C(CCC(=O)N/N=C/c1cc(Cl)cc(Cl)c1O)NCc1ccccc1
InChIKey: AAMXQDYDIBXIKU-SSDVNMTOSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 394.26, ALogP 3.25, HBA 4, HBD 3, PSA 90.79, QED 0.5
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)cc1
InChIKey: YBKIZAPVQRKDPU-JVWAILMASA-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 471.54, ALogP 4.32, HBA 5, HBD 1, PSA 88.07, QED 0.34
Compound (SMILES): C/N=C1/S/C(=C\c2ccc(O)c(Br)c2)C(=O)N1C
InChIKey: RDTYDARNDCRSJY-NVWBTOBJSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  42030 nM (pChEMBL 4.375999927520752)
Descriptors: MW 327.2, ALogP 2.69, HBA 4, HBD 1, PSA 52.9, QED 0.81
Compound (SMILES): CC1(C)C2C/C(=N\O)C(C)(/[N+]([O-])=C/c3cccc([N+](=O)[O-])c3)CC21
InChIKey: IAEAEBWWPMMKPU-KVKBGZNUSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.37, ALogP 3.18, HBA 5, HBD 1, PSA 101.8, QED 0.23
Compound (SMILES): CCOc1ccc(/C=C\C(C)=N\O)cc1
InChIKey: PQHBUKNDCJQQME-GNPUEAEQSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 205.26, ALogP 2.95, HBA 3, HBD 1, PSA 41.82, QED 0.47
Compound (SMILES): CCC/C(=N\NC(=O)c1ccccc1C)c1ccccc1
InChIKey: CXNHOIMOVHPRAE-HTXNQAPBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 280.37, ALogP 3.93, HBA 2, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): CC1CCCC(C)N1C(=O)c1cccc2c1-c1ccccc1/C2=N/O
InChIKey: RWNPHXLIAIBUGH-XDOYNYLZSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 334.42, ALogP 4.3, HBA 3, HBD 1, PSA 52.9, QED 0.53
Compound (SMILES): CC1(C)CC(=O)C/C(=N\NC(=O)C2CC2c2ccccc2)C1.I
InChIKey: LKUNTPUFODUNMD-XTWSRORZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.39, ALogP 3.04, HBA 3, HBD 1, PSA 58.53, QED 0.87
Compound (SMILES): COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc1
InChIKey: QRTOSCUDQPVJFY-PXLXIMEGSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 389.46, ALogP 3.67, HBA 8, HBD 2, PSA 87.56, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: IMZIFRKFRVCUCI-PTGBLXJZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 11499.75 nM (pChEMBL 4.940000057220459)
Descriptors: MW 350.51, ALogP 3.68, HBA 4, HBD 0, PSA 22.08, QED 0.71
Compound (SMILES): Cc1ccc(/C(O)=C/C=N/c2ccccc2C(N)=O)o1
InChIKey: JLJGRGSHBKRMBW-WZLMRBOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 270.29, ALogP 2.99, HBA 4, HBD 2, PSA 88.82, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)O/N=C(\c1ccccc1)c1ccccn1
InChIKey: FNWSGRZAEJCCPI-RELWKKBWSA-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.35, ALogP 4.08, HBA 4, HBD 1, PSA 63.58, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)s1)c1ccccc1Br
InChIKey: BVXJYLXSHDCPGP-WOJGMQOQSA-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 394.29, ALogP 3.11, HBA 5, HBD 1, PSA 53.93, QED 0.64
Compound (SMILES): O=C(CO/N=C/c1cccc([N+](=O)[O-])c1)NC1CCCCC1
InChIKey: ZOJLPCMKJPNPRE-MHWRWJLKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.33, ALogP 2.39, HBA 5, HBD 1, PSA 93.83, QED 0.5
Compound (SMILES): C/N=C1\S/C(=C/c2cn(CC(=O)OC)c3ccccc23)C(=O)N1C
InChIKey: BZGBLPFHHQXHSJ-VJEQILROSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 343.41, ALogP 2.35, HBA 6, HBD 0, PSA 63.9, QED 0.63
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/C=C/c1ccccc1
InChIKey: NKSCAPIRAWUWPL-FPQBULDBSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.46, ALogP 4.17, HBA 6, HBD 2, PSA 71.75, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)N/N=C/c3ccc(OC(F)F)cc3OC(F)F)cc2)cc1
InChIKey: CCMGSJUWOVIJBX-AMVVHIIESA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 553.53, ALogP 4.78, HBA 6, HBD 1, PSA 97.3, QED 0.21
Compound (SMILES): Sc1nnc(-c2ccccn2)n1/N=C/c1ccc(Cl)c(Cl)c1
InChIKey: DESNBABIUQXMHZ-QGMBQPNBSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 350.23, ALogP 3.82, HBA 6, HBD 1, PSA 55.96, QED 0.58
Compound (SMILES): C/C(=N\Nc1nncc2ccccc12)c1ccc(O)cc1
InChIKey: GXCACANPZNAICD-WOJGMQOQSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 278.32, ALogP 3.17, HBA 5, HBD 2, PSA 70.4, QED 0.57
Compound (SMILES): Cc1ccsc1/C=N/NC(=S)NCc1ccccc1
InChIKey: BEBBPHXBUJEGFH-MHWRWJLKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 289.43, ALogP 3.05, HBA 3, HBD 2, PSA 36.42, QED 0.52
Compound (SMILES): Cn1cc(C(=O)N/N=C/C=C/c2ccccc2)ccc1=O
InChIKey: DAPOYUPJCRBBNE-NSYQEJESSA-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 281.31, ALogP 1.81, HBA 4, HBD 1, PSA 63.46, QED 0.69
Compound (SMILES): CC(/C=C/c1ccccc1)=N/NC(=O)c1cnccn1
InChIKey: FTXOZZLAWHTDLI-COKRBVQGSA-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 266.3, ALogP 2.3, HBA 4, HBD 1, PSA 67.24, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)c1
InChIKey: KHXYGMHITFMSSB-KOEQRZSOSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 36127 nM (pChEMBL 4.440000057220459)
Descriptors: MW 476.54, ALogP 4.47, HBA 10, HBD 1, PSA 125.82, QED 0.3
Compound (SMILES): CCc1cccc(NC(=S)N/N=C/c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1
InChIKey: RLWUTYVJWZMEJU-BUVRLJJBSA-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 485.64, ALogP 3.08, HBA 6, HBD 2, PSA 87.96, QED 0.32
Compound (SMILES): C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)c1ccccn1
InChIKey: LPLKLFSFFKIHDD-CIAFOILYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.37, ALogP 1.99, HBA 6, HBD 2, PSA 101.91, QED 0.63
Compound (SMILES): CC1S/C(=N/N=C/c2ccco2)N(Cc2ccccc2)C1=O
InChIKey: MTQSZXLIZBMEJW-NSDISPIVSA-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 313.38, ALogP 3.13, HBA 5, HBD 0, PSA 58.17, QED 0.64
Compound (SMILES): C/C(=N\NC(=S)NCc1ccccc1)c1ccc2ccccc2c1OC(F)F
InChIKey: VYCXRTKGEUOMJG-AFUMVMLFSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 399.47, ALogP 4.83, HBA 3, HBD 2, PSA 45.65, QED 0.35
Compound (SMILES): C=CCOc1ccc(/C=N/NC(=O)C(=O)Nc2ccccn2)cc1OC
InChIKey: JMYUMSXFJOVONL-UDWIEESQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.37, ALogP 1.74, HBA 6, HBD 2, PSA 101.91, QED 0.34
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1cnn(C)c1C
InChIKey: HGEMHQLEZQWHRL-AWNIVKPZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 246.27, ALogP 1.39, HBA 5, HBD 1, PSA 72.42, QED 0.66
Compound (SMILES): O=C(O)c1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1
InChIKey: SAKYBTFUWBZKRG-MONBMGCGSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.46, ALogP 5.19, HBA 4, HBD 1, PSA 69.97, QED 0.61
Compound (SMILES): C=C(C)C1CC=C(C)/C(=N/NC(=O)c2ccc(NC(=O)c3cccc(C)c3)cc2)C1
InChIKey: DAEGUDVXADWEEG-SLEBQGDGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 401.51, ALogP 5.27, HBA 3, HBD 2, PSA 70.56, QED 0.53
Compound (SMILES): CC1Oc2ccccc2C=C1/C=N/Nc1ccc(C(=O)O)cc1
InChIKey: FNHWGWGRXLGPPZ-YBFXNURJSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 308.34, ALogP 3.65, HBA 4, HBD 2, PSA 70.92, QED 0.67
Compound (SMILES): O=C(N/N=C/C(Br)=C/c1ccccc1)NC1CCCCC1
InChIKey: XKHDFIMXKSAKST-OIKHISIKSA-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 350.26, ALogP 4.04, HBA 2, HBD 2, PSA 53.49, QED 0.62
Compound (SMILES): C=C(C)CNC(=S)N/N=C/C1=CCC2CC1C2(C)C
InChIKey: IQSLDDYNERHBRA-RQZCQDPDSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 277.44, ALogP 3, HBA 2, HBD 2, PSA 36.42, QED 0.36
Compound (SMILES): COc1cccc(/C=N/NC(=O)CN2CC(c3ccccc3)CC2=O)c1OC
InChIKey: DDUSADGRHUBCNZ-WSDLNYQXSA-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 381.43, ALogP 2.17, HBA 5, HBD 1, PSA 80.23, QED 0.59
Compound (SMILES): CC(/C=C/c1ccccc1)=N/NC(=O)c1cccc(Br)c1
InChIKey: BAPJYUTWLYSJMH-SOXNPBTNSA-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 343.22, ALogP 4.27, HBA 2, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): COC(=O)c1ccc(COc2ccccc2/C=N/Nc2cccc(C(=O)O)c2)cc1
InChIKey: CQRUSXVIVMXCTG-ZVHZXABRSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.42, ALogP 4.2, HBA 6, HBD 2, PSA 97.22, QED 0.33
Compound (SMILES): O=C1c2ccccc2C(=O)N1/N=C/c1ccc(O)c(O)c1
InChIKey: USSATTYXZDPCRA-LZYBPNLTSA-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 282.26, ALogP 1.73, HBA 5, HBD 2, PSA 90.2, QED 0.5
Compound (SMILES): Sc1nnc(-c2ccccc2Cl)n1/N=C/C=C/c1ccco1
InChIKey: QFMFTZZSXAUUED-AHEHSYJASA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 330.8, ALogP 4.03, HBA 6, HBD 1, PSA 56.21, QED 0.58
Compound (SMILES): COc1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccc(Cl)cc1
InChIKey: LSPXVQZWGIOBAR-FKTOWYLZSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.87, ALogP 4.44, HBA 6, HBD 1, PSA 52.3, QED 0.53
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: WOALSWYXEIKQDA-VUTHCHCSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 434.5, ALogP 4.62, HBA 4, HBD 2, PSA 83.45, QED 0.33
Compound (SMILES): CC1CCN(c2ccc(/C=N\Nc3nncn3N)cc2[N+](=O)[O-])CC1
InChIKey: IRJMGSJJRXHZQS-MFOYZWKCSA-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 344.38, ALogP 1.58, HBA 9, HBD 2, PSA 127.5, QED 0.36
Compound (SMILES): CCc1cccc(NC(=S)N/N=C/c2cn(CC)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1
InChIKey: NRVGQEGJOVOVGX-PCLIKHOPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 499.66, ALogP 3.57, HBA 6, HBD 2, PSA 87.96, QED 0.29
Compound (SMILES): Cc1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1
InChIKey: QBTUPSGXVQCSGW-XMHGGMMESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.38, ALogP 2.55, HBA 4, HBD 0, PSA 31.73, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(/N=C/C=C\c2ccccc2[N+](=O)[O-])CC1
InChIKey: HYPBSHMDVBZDKD-MMVUNSMLSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.42, ALogP 3.42, HBA 6, HBD 0, PSA 71.21, QED 0.44
Compound (SMILES): COc1ccc(C(=O)/C=C(\C)Nc2ccc3c(c2)OCO3)cc1
InChIKey: PXGIFHBWESHBNQ-FMIVXFBMSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 311.34, ALogP 3.62, HBA 5, HBD 1, PSA 56.79, QED 0.67
Compound (SMILES): CCOC(=O)c1c(C)nc2c(c1C)/C(=N/O)CC(C)(C)C2
InChIKey: QZADYVKCOXLBRV-LDADJPATSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.36, ALogP 3.03, HBA 5, HBD 1, PSA 71.78, QED 0.52
Compound (SMILES): CC(/C=C/c1ccccc1)=N/NC(=O)c1nc2nc(C)cc(C)n2n1
InChIKey: JPKHRLMFFDMVNL-RTLHQRDBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.38, ALogP 2.56, HBA 6, HBD 1, PSA 84.54, QED 0.59
Compound (SMILES): COC(=O)N/N=C/c1ccc(-c2cccc(Cl)c2)o1
InChIKey: UGDNGOGKQGVKFB-OVCLIPMQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 278.7, ALogP 3.29, HBA 4, HBD 1, PSA 63.83, QED 0.69
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1F)c1ccccn1
InChIKey: HICWLIRXXOHZKD-LICLKQGHSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 257.27, ALogP 2.37, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): NNC(=O)/C(=N/Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ALDHXMYCWAIJGB-ZHZULCJRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.25, ALogP 2.18, HBA 6, HBD 3, PSA 113.65, QED 0.25
Compound (SMILES): C/C(=N\NC(=O)c1c(Cl)cnn1C)c1cccc(NC(=O)COc2ccccc2)c1
InChIKey: XLNLFKUQTGIGBS-AFUMVMLFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.88, ALogP 3.25, HBA 6, HBD 2, PSA 97.61, QED 0.45
Compound (SMILES): Cn1/c(=N/NC(=O)c2ccccc2F)sc2ccccc21
InChIKey: LFQVGKLEZVKKKR-SDXDJHTJSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.35, ALogP 2.62, HBA 4, HBD 1, PSA 46.39, QED 0.73
Compound (SMILES): CC(/C=N/NC(=O)c1ccc(CN2c3cccc4cccc(c34)S2(=O)=O)cc1)c1ccccc1
InChIKey: VFRYNDGIUVMCLO-OGLMXYFKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.57, ALogP 5.07, HBA 4, HBD 1, PSA 78.84, QED 0.32
Compound (SMILES): COc1ccc(OC)c(C2C3=C(N=c4s/c(=C\c5cccc(O)c5)c(=O)n42)c2ccccc2CC3)c1
InChIKey: CLHCQUDCQDMFRG-MYYYXRDXSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 496.59, ALogP 4.04, HBA 7, HBD 1, PSA 73.05, QED 0.46