lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)CCSc1ccccc1Cl
InChIKey: OBEORLGSSRCOKE-ZHACJKMWSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 338.82, ALogP 2.69, HBA 6, HBD 1, PSA 93.18, QED 0.36
Compound (SMILES): COc1cccc(/C=N/NC(=S)NC2CC3CCC2C3)c1OC
InChIKey: ZWERSZHUAAXQIO-VCHYOVAHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.46, ALogP 2.69, HBA 4, HBD 2, PSA 54.88, QED 0.49
Compound (SMILES): C=CCN1C(=O)/C(=C2\C(=O)Nc3ccccc32)S/C1=N/c1ccc(O)cc1
InChIKey: RJFWCGLEYWNSGE-HIASSRJUSA-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 377.43, ALogP 3.5, HBA 5, HBD 2, PSA 82, QED 0.63
Compound (SMILES): O=C(N/N=C1\C/C(=N\NC(=O)c2ccncc2)c2ccccc21)c1ccncc1
InChIKey: CNHYVFLAIWMBDE-SIHVKLMXSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.4, ALogP 2.15, HBA 6, HBD 2, PSA 108.7, QED 0.67
Compound (SMILES): Oc1c(/C=N/Cc2ccncc2)sc2ccccc12
InChIKey: NXBQPZFAKSWFHS-LICLKQGHSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 268.34, ALogP 3.62, HBA 4, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): Cn1c(/N=C/c2ccc3c(c2)OCO3)nc2ccccc21
InChIKey: SHYOKWAAVFJTPP-RQZCQDPDSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 279.3, ALogP 3.05, HBA 5, HBD 0, PSA 48.64, QED 0.68
Compound (SMILES): COc1ccccc1N/N=C/c1ccc2c(c1)OCO2
InChIKey: USRZNASKEMTBOX-CXUHLZMHSA-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 270.29, ALogP 2.87, HBA 5, HBD 1, PSA 52.08, QED 0.69
Compound (SMILES): COC(=O)/C(=C\C(=O)c1ccccc1)Nc1ccc(OC)cc1
InChIKey: IBUDLKNNFYJYFA-FOWTUZBSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.34, ALogP 3.05, HBA 5, HBD 1, PSA 64.63, QED 0.5
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C/c2cc3ccccc3nc2Cl)cc1
InChIKey: SECKQDLXVSJOAO-SSDVNMTOSA-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 352.83, ALogP 3.76, HBA 4, HBD 2, PSA 66.38, QED 0.42
Compound (SMILES): CC/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1
InChIKey: YXRSTZXRGIBZBD-KNTRCKAVSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 21335 nM (pChEMBL 4.670000076293945)
Descriptors: MW 297.43, ALogP 4.1, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccccc1
InChIKey: GTLZQVGIRQXKBP-PDDUZAPNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.39, ALogP 3.69, HBA 7, HBD 1, PSA 86.21, QED 0.33
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)c1O
InChIKey: JOYULQKGXNJTQA-YAXRCOADSA-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 333.3, ALogP 0.47, HBA 8, HBD 6, PSA 155.5, QED 0.27
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc(-c3ccccc3Cl)o2)cc1
InChIKey: CYMUQTPZTOXBNG-RGVLZGJSSA-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 340.77, ALogP 4.74, HBA 4, HBD 2, PSA 74.83, QED 0.52
Compound (SMILES): CCN(/N=C/c1ccc(N(C)C)cc1)c1nc2ccccc2[nH]1
InChIKey: OPBVBRUMDWNZAN-CPNJWEJPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.4, ALogP 3.49, HBA 4, HBD 1, PSA 47.52, QED 0.58
Compound (SMILES): Cc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)o1
InChIKey: PTTFBJMAXQDBBB-LFVJCYFKSA-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 357.46, ALogP 4.31, HBA 4, HBD 0, PSA 31.98, QED 0.65
Compound (SMILES): COc1ccc(C2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccco4)c(=O)n32)c(OC)c1
InChIKey: VKBBWNTVKIRGEM-WQRHYEAKSA-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 424.48, ALogP 2.43, HBA 8, HBD 0, PSA 83.03, QED 0.63
Compound (SMILES): COc1cccc(/C=N/n2c(C)nc3ccccc3c2=O)c1O
InChIKey: JSCDLDXDDDPKAE-VCHYOVAHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 309.33, ALogP 2.3, HBA 6, HBD 1, PSA 76.71, QED 0.75
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Br)cc1)c1ccccc1
InChIKey: DAUZENYQSSSBNF-GZTJUZNOSA-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 317.19, ALogP 3.6, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N/C(=O)c1ccco1
InChIKey: ZGWZBRKZMLCRST-LKUDQCMESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.45, ALogP 2.82, HBA 8, HBD 0, PSA 108.17, QED 0.35
Compound (SMILES): O=C(CNC(=O)C1COc2ccccc2O1)N/N=C/c1ccc(O)cc1O
InChIKey: YPJXIHQWOKEBEG-DNTJNYDQSA-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 371.35, ALogP 0.5, HBA 7, HBD 4, PSA 129.48, QED 0.45
Compound (SMILES): Cn1c(-c2ccccc2)c(/C=N/NC(=O)c2ccc(O)cc2)c2ccccc21
InChIKey: REAWROSCJLHEGO-BUVRLJJBSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.42, ALogP 4.31, HBA 4, HBD 2, PSA 66.62, QED 0.42
Compound (SMILES): Cc1ccc2nc(SCC(=O)N/N=C/c3ccco3)cc(C)c2c1
InChIKey: CPYTXWFFFQKUDP-VXLYETTFSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 339.42, ALogP 3.69, HBA 5, HBD 1, PSA 67.49, QED 0.44
Compound (SMILES): Cc1cc(N/N=C/c2ccc(Cl)cc2Cl)nc(NCc2ccccc2)n1
InChIKey: BOZKDGCBYCTNAJ-FSJBWODESA-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 386.29, ALogP 5.15, HBA 5, HBD 2, PSA 62.2, QED 0.45
Compound (SMILES): Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1c[nH]c2ccccc12
InChIKey: XPDHPIQEOSLORD-JFLMPSFJSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 408.46, ALogP 4.65, HBA 5, HBD 1, PSA 72.27, QED 0.43
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=S)NCCc2ccccc2)c1
InChIKey: PIPVFDJAVUYZSX-XDHOZWIPSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 329.43, ALogP 2.44, HBA 4, HBD 3, PSA 65.88, QED 0.43
Compound (SMILES): CCOc1cc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)ccc1OCc1ccccc1Cl
InChIKey: QBRUIKYPTZKOAV-FOKLQQMPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 461.93, ALogP 3.71, HBA 7, HBD 2, PSA 109.58, QED 0.43
Compound (SMILES): Cc1sc2ncnc(N/N=C/c3ccccc3O)c2c1C
InChIKey: GUXSDTCRRCSSAE-CNHKJKLMSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.37, ALogP 3.46, HBA 6, HBD 2, PSA 70.4, QED 0.57
Compound (SMILES): CCn1c2c(c3cc(Br)ccc31)CCC/C2=N\O
InChIKey: CVRPKMBHUHDGNF-FOWTUZBSSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.19, ALogP 3.94, HBA 3, HBD 1, PSA 37.52, QED 0.63
Compound (SMILES): Cc1ccccc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: DBVTXTMIOWGNNH-PTGBLXJZSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 > 69500 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 408.5, ALogP 4.43, HBA 5, HBD 1, PSA 75.6, QED 0.69
Compound (SMILES): CCNC(=S)N/N=C(\C)c1ccc(Cl)s1
InChIKey: RMUZOSQPLOBSMG-WUXMJOGZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 261.8, ALogP 2.61, HBA 3, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(O)c(/N=C/c2cc(Br)ccc2O)c1
InChIKey: HNBDVDUJBHDDSE-VXLYETTFSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.24, ALogP 4.91, HBA 3, HBD 2, PSA 52.82, QED 0.76
Compound (SMILES): COc1cccc(-c2c(C(=O)N/N=C/c3ccc(C)o3)nnn2-c2nonc2N)c1
InChIKey: GAMLSOROXNRSAZ-AWQFTUOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.38, ALogP 1.57, HBA 11, HBD 2, PSA 159.48, QED 0.36
Compound (SMILES): C/C(=N\Nc1cccc2cccnc12)c1ccccc1O
InChIKey: CMMMSEIGVZJLMS-XDHOZWIPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.33, ALogP 3.78, HBA 4, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): NNC(=O)/C(=N/Nc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BDHAVMZIEHDUSJ-RGEXLXHISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.8, ALogP 1.53, HBA 6, HBD 3, PSA 113.65, QED 0.25
Compound (SMILES): Cc1ccc(/C=N/n2cc(-c3ccccc3)nc2S)s1
InChIKey: HMLVXDCXWMVCJC-CXUHLZMHSA-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 299.42, ALogP 4.09, HBA 5, HBD 1, PSA 30.18, QED 0.57
Compound (SMILES): O=C(/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnnn1-c1ccccc1)c1ccccc1
InChIKey: POKHPRPLADBXNI-BSYVCWPDSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 445.46, ALogP 3.97, HBA 10, HBD 1, PSA 128.2, QED 0.11
Compound (SMILES): Clc1ccccc1/C=N/Nc1nc2c(s1)CCCC2
InChIKey: WWCLQNCIACIDSZ-CXUHLZMHSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.81, ALogP 4.12, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N\NC(=O)C2COc3ccccc3O2)c1O
InChIKey: GKLIPLBJOGUXHG-LSCVHKIXSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 373.32, ALogP 1.6, HBA 8, HBD 2, PSA 132.52, QED 0.46
Compound (SMILES): Oc1[nH]c2ccccc2c1/C=N/c1ccc2c(c1)OCO2
InChIKey: NGXUWAROBJWYLJ-CAOOACKPSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 280.28, ALogP 3.35, HBA 4, HBD 2, PSA 66.84, QED 0.71
Compound (SMILES): C/C(=N/NC(=O)c1cc(Cl)ccc1O)C12CC3CC(CC(C3)C1)C2
InChIKey: XXCBCFIKWJSURA-NHDPSOOVSA-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 = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.86, ALogP 4.37, HBA 3, HBD 2, PSA 61.69, QED 0.63
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(/C=N/N=C(N)N)cc1
InChIKey: SBDIXHSCQKEGEH-UDWIEESQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.39, ALogP 2.32, HBA 3, HBD 2, PSA 80, QED 0.49
Compound (SMILES): Cc1ccc(-c2nnc(S)n2/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIKey: DHOLMHFYXLBMEV-RGRGLRPZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.42, ALogP 4, HBA 7, HBD 1, PSA 86.21, QED 0.32
Compound (SMILES): Br.CCCC(=O)Nc1ccc(-c2csc(N/N=C\c3ccncc3)n2)cc1
InChIKey: GFTJPDIIBWKVHE-SDKPGJOKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.46, ALogP 4.39, HBA 6, HBD 2, PSA 79.27, QED 0.48
Compound (SMILES): Oc1oc(-c2ccccc2)nc1/C=N/c1cccc2ccccc12
InChIKey: KXHHCQOZNPUQAB-FYJGNVAPSA-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 314.34, ALogP 4.95, HBA 4, HBD 1, PSA 58.62, QED 0.54
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccc(OCC(=O)Nc2ccccc2)cc1
InChIKey: AZCDZRAYTSMSSH-VULFUBBASA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 467.98, ALogP 4.74, HBA 5, HBD 2, PSA 79.79, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2cc(Br)ccc2O)cn1
InChIKey: BXRMBOLPJUXGLR-CAOOACKPSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2476 nM (pChEMBL 5.610000133514404)
Descriptors: MW 334.17, ALogP 2.62, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)o1)c1ccccc1[N+](=O)[O-]
InChIKey: GTFMHBZLVDXJST-GZTJUZNOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.33, ALogP 1.79, HBA 7, HBD 1, PSA 110.21, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(COCC(F)(F)C(F)F)c3)c3ccccc3n2)c(OC)c1
InChIKey: WSVVVAIRIWTYGE-PTEHHBOZSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 585.55, ALogP 6.11, HBA 7, HBD 1, PSA 91.27, QED 0.12
Compound (SMILES): CCOc1cc(/C=N/O)cc(Cl)c1OC
InChIKey: KSIQIJQOBJLICW-WUXMJOGZSA-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 229.66, ALogP 2.56, HBA 4, HBD 1, PSA 51.05, QED 0.49
Compound (SMILES): N#C/C(=N\Nc1cccc2ccccc12)c1nnc2n1CCCCC2
InChIKey: MCVZVEMOWAUZTH-OQKWZONESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.4, ALogP 3.5, HBA 6, HBD 1, PSA 78.89, QED 0.59
Compound (SMILES): COC1=C/C(=C/c2c(O)c(C#N)c3ccccn23)C=CC1=O
InChIKey: ZEGYTRAGABKOSZ-DHZHZOJOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.29, ALogP 2.57, HBA 5, HBD 1, PSA 74.73, QED 0.92
Compound (SMILES): Cn1c(N2CCOCC2)c(/C=N/OC(=O)c2cccnc2Cl)c2ccccc21
InChIKey: LWJBOBCDIKRMDV-YDZHTSKRSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 398.85, ALogP 3.25, HBA 7, HBD 0, PSA 68.95, QED 0.29
Compound (SMILES): COc1cc(/C=N/Nc2nncn2N)ccc1OCc1c(C)no[n+]1[O-]
InChIKey: AORSYQZJVXHKOP-OMCISZLKSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 360.33, ALogP -0.04, HBA 11, HBD 2, PSA 152.55, QED 0.26
Compound (SMILES): CSc1ccccc1NC(=S)N/N=C/c1cccn1Cc1cccc(C)c1
InChIKey: RQLATJOOUIIUNG-HYARGMPZSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.57, ALogP 4.89, HBA 4, HBD 2, PSA 41.35, QED 0.27
Compound (SMILES): COCc1cc(C)nc(OCC(=O)N/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1C#N
InChIKey: FHUPAPHVLROOHX-BHGWPJFGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 449.42, ALogP 3.11, HBA 9, HBD 1, PSA 152.88, QED 0.3
Compound (SMILES): O=S(=O)(N/N=C\c1ccc(-c2ccccc2Cl)o1)c1ccccc1
InChIKey: NMHUJRNAZBKVGE-UNOMPAQXSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 360.82, ALogP 3.91, HBA 4, HBD 1, PSA 71.67, QED 0.55
Compound (SMILES): COc1ccc(OC)c(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)c1
InChIKey: VPFUWGGRSSAAIQ-ZMOGYAJESA-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 388.38, ALogP 5.44, HBA 7, HBD 0, PSA 94.03, QED 0.41
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1cc(O)c(O)c(O)c1
InChIKey: MZZRQZGJKHZGRP-VIZOYTHASA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 273.25, ALogP 0.96, HBA 6, HBD 4, PSA 115.04, QED 0.38
Compound (SMILES): Nc1nnnn1/N=C/c1ccccc1OCc1ccc(Cl)cc1Cl
InChIKey: QUVAZGORKGQISZ-UFWORHAWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.21, ALogP 3.02, HBA 7, HBD 1, PSA 91.21, QED 0.7
Compound (SMILES): CC(C)Oc1ccc(/C=N/NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1
InChIKey: JHHBSGKHGCAVIJ-YZSQISJMSA-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 465.58, ALogP 4.2, HBA 5, HBD 1, PSA 88.07, QED 0.38
Compound (SMILES): CCCCCCCCO/C(O)=C1\C(C)=Nc2nnnn2C1c1cccs1
InChIKey: DMHYOXQNXFIKKQ-BMRADRMJSA-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 375.5, ALogP 4.58, HBA 8, HBD 1, PSA 85.42, QED 0.51
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: YZFJDSWCMPWWSG-LPYMAVHISA-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 414.87, ALogP 3.3, HBA 5, HBD 2, PSA 100.52, QED 0.48
Compound (SMILES): COCCNC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc12
InChIKey: FQDRGFPEMWRYKM-SSDVNMTOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 11198.21 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.46, ALogP 2.49, HBA 8, HBD 2, PSA 107.42, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S)n2/N=C/c2ccc(C(=O)OC)cc2)c1
InChIKey: YVOXJUJCHARNBE-HYARGMPZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 473.58, ALogP 2.93, HBA 9, HBD 1, PSA 106.75, QED 0.31
Compound (SMILES): CN(C)c1cc(N/N=C/c2ccc(Cl)cc2)nc(N(C)C)n1
InChIKey: MZVDBDZUJDCBSC-LICLKQGHSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 14180 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.81, ALogP 2.71, HBA 6, HBD 1, PSA 56.65, QED 0.68
Compound (SMILES): O=C(O/N=C(\c1ccccc1)c1ccccn1)c1cccc2ccccc12
InChIKey: SEZNZZNGJOKCKO-YYDJUVGSSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 352.39, ALogP 4.84, HBA 4, HBD 0, PSA 51.55, QED 0.3
Compound (SMILES): COc1ccc(/N=C/c2c(O)[nH]c3ccccc23)cc1OC
InChIKey: LMGWAAJVIRQZTB-VCHYOVAHSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 296.33, ALogP 3.64, HBA 4, HBD 2, PSA 66.84, QED 0.72
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: JOQSPBHDPMUPDB-ZMOGYAJESA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 374.83, ALogP 4.65, HBA 3, HBD 2, PSA 70.14, QED 0.4
Compound (SMILES): Nc1nonc1N/N=C/c1c(O)ccc2ccccc12
InChIKey: QQNWJPFMAYYSPQ-VIZOYTHASA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 269.26, ALogP 1.96, HBA 7, HBD 3, PSA 109.56, QED 0.49
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3o2)cc1O
InChIKey: OOAQOQQMVJTXIL-CXUHLZMHSA-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 283.29, ALogP 2.99, HBA 6, HBD 2, PSA 79.88, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc3s/c(=C\c4ccco4)c(=O)n3n2)cc1
InChIKey: QGJPSKVEPWIBTQ-LCYFTJDESA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 309.35, ALogP 2.27, HBA 6, HBD 0, PSA 60.4, QED 0.57
Compound (SMILES): COc1nc(N/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)nc(N2CCOCC2)n1
InChIKey: PIQGWKMAZBGVPA-UDWIEESQSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.41, ALogP 2.33, HBA 11, HBD 1, PSA 141.04, QED 0.34
Compound (SMILES): CCOc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1O
InChIKey: GWSYJRBJNMBXTL-KGENOOAVSA-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 397.48, ALogP 2.62, HBA 9, HBD 2, PSA 99, QED 0.54
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N/N=C/c2sccc2C)c2ccccc2n1
InChIKey: DNYGCFCSLRQZIP-ZVHZXABRSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 401.49, ALogP 5.04, HBA 5, HBD 1, PSA 63.58, QED 0.38
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C(O)=C(\C#N)c2nc3ccccc3n2C)cc1
InChIKey: PTDSKEPUQZDKMD-JZJYNLBNSA-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 410.5, ALogP 3.55, HBA 6, HBD 1, PSA 99.22, QED 0.49
Compound (SMILES): O=C(O)c1ccc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIKey: RIQJRDLUIUGNFI-PCKQUGLBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.3, ALogP 3.4, HBA 5, HBD 2, PSA 104.83, QED 0.48
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Br)cc1)C1C(=O)c2ccccc2C1=O
InChIKey: TZUWUFWHLZKQBU-KEBDBYFISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.22, ALogP 3.25, HBA 4, HBD 1, PSA 75.6, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1O)c1ccc(Br)s1
InChIKey: AUHFAVGFRNBQSW-OVCLIPMQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 339.21, ALogP 3.37, HBA 4, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): Cc1ccccc1N/N=C1\CCCNC1=O
InChIKey: IDMYZZXLGGLCOS-RVDMUPIBSA-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 217.27, ALogP 1.67, HBA 3, HBD 2, PSA 53.49, QED 0.74
Compound (SMILES): Cc1cccc(N/N=C/c2ccccc2O)c1
InChIKey: BYWBTFMAPMSBSB-XNTDXEJSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 226.28, ALogP 3.15, HBA 3, HBD 2, PSA 44.62, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(Cc4ccccc4)CC3)C(=O)c3ccccc3C2=O)cc1
InChIKey: UNYWPVHQAQLYED-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 544.63, ALogP 3.03, HBA 7, HBD 2, PSA 115.89, QED 0.47
Compound (SMILES): CCOc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(OCC(=O)O)c4)c(=O)n32)cc1
InChIKey: PGJHPHPFFIQELK-KOEQRZSOSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 569.64, ALogP 3.74, HBA 8, HBD 2, PSA 119.22, QED 0.32
Compound (SMILES): COc1cc(/C=N/NC(=O)Nc2cccc3nsnc23)cc(OC)c1OC
InChIKey: QKDUTIJNYHZOPW-GIJQJNRQSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.42, ALogP 2.87, HBA 8, HBD 2, PSA 106.96, QED 0.5
Compound (SMILES): C(=N/Nc1ccccn1)\c1ccc2c(c1)OCCO2
InChIKey: MTOAUEAVMNQCJU-MHWRWJLKSA-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 255.28, ALogP 2.3, HBA 5, HBD 1, PSA 55.74, QED 0.68
Compound (SMILES): COc1ccc(Cc2nnc(N/N=C/c3ccc(O)cc3O)nc2O)cc1OC
InChIKey: CMPAUHRNQHFETD-KEBDBYFISA-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 397.39, ALogP 2.04, HBA 10, HBD 4, PSA 142.21, QED 0.35
Compound (SMILES): CCOCCO/C(O)=C1/Sc2cc(C)ccc2N=C1C
InChIKey: VWGXEKBLZBTYKZ-CCEZHUSRSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.39, ALogP 3.97, HBA 5, HBD 1, PSA 51.05, QED 0.66
Compound (SMILES): Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc23)c1
InChIKey: HHPHIXZDSKXPNI-CVKSISIWSA-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 441.52, ALogP 4.19, HBA 7, HBD 1, PSA 103.23, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(C2CCCC/C2=N/OCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIKey: YVLYOZLSBBAAJJ-UZYVYHOESA-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 387.37, ALogP 4.87, HBA 6, HBD 0, PSA 107.87, QED 0.52
Compound (SMILES): Clc1ccc(-c2csc(N/N=C/c3cccnc3)n2)c(Cl)c1
InChIKey: STHOOYABVADJOH-UFWORHAWSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 349.25, ALogP 4.96, HBA 5, HBD 1, PSA 50.17, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(/N=C/c2nc(-c3ccc(C)cc3)oc2O)cc1
InChIKey: FYOFTVHQQBLAOR-RGVLZGJSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 8195.18 nM (pChEMBL 5.090000152587891)
Descriptors: MW 335.36, ALogP 4.06, HBA 5, HBD 2, PSA 87.72, QED 0.7