lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(C)c(C)c1CN(C)C(=O)C1c2ccccc2Oc2ccccc21
InChIKey: QMMJBGXVWOAXFF-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 15534 nM (pChEMBL 4.809999942779541)
Descriptors: MW 361.45, ALogP 3.93, HBA 4, HBD 0, PSA 47.36, QED 0.71
Compound (SMILES): C=CCN1C(=O)N(/C=C/C)c2cccc3cccc1c23
InChIKey: NPEYKIQWQKYYPX-UUILKARUSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.33, ALogP 4.31, HBA 1, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): Nc1cc(-c2nn[nH]n2)ccc1F
InChIKey: SPFBMNKRQFPDGH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 858.95 nM (pChEMBL 6.070000171661377)
Descriptors: MW 179.16, ALogP 0.59, HBA 4, HBD 2, PSA 80.48, QED 0.63
Compound (SMILES): CCCN1CCN(C(c2cc3cc(OC)ccc3nc2O)c2nnnn2C2CCCCC2)CC1
InChIKey: VJUKKUAJWBATMG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 465.6, ALogP 3.56, HBA 9, HBD 1, PSA 92.43, QED 0.57
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(C(=O)O)o3)c(C)c2oc1=O
InChIKey: GBLVKBRGKYZKBV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.32, ALogP 3.59, HBA 5, HBD 1, PSA 89.88, QED 0.74
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NC(CC(C)C)C(=O)N3CCc4ccccc4C3)ccc21
InChIKey: KITLJADJBCOBFB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.61, ALogP 2.87, HBA 4, HBD 1, PSA 86.79, QED 0.7
Compound (SMILES): Nc1c(C(=O)c2ccccc2)sc2nsc(SCCN3CCCC3)c12
InChIKey: ZOKBHFIHDFACHC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.57, ALogP 4.36, HBA 7, HBD 1, PSA 59.22, QED 0.5
Compound (SMILES): N=C(NOC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccccn1
InChIKey: PNQCPIOPGWASOW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 368.22, ALogP 3.62, HBA 5, HBD 2, PSA 84.3, QED 0.35
Compound (SMILES): CCN(Cc1ccccc1)Cc1c(F)cccc1F
InChIKey: GHGXISCVVAWUCM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 261.31, ALogP 3.99, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1CCc1ccccc1
InChIKey: JVJUDVYKKFBEOV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.33, ALogP 2.04, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1Cc1ccccc1
InChIKey: QUYCETSYSJOKIN-XNTDXEJSSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.43, ALogP 3.79, HBA 4, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): Cc1ccc(CN2CC34C=CC(O3)C(C(=O)NCc3ccc5c(c3)OCO5)C4C2=O)cc1
InChIKey: WBPHWHPHHILKKP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 432.48, ALogP 2.32, HBA 5, HBD 1, PSA 77.1, QED 0.73
Compound (SMILES): CNC(=O)C1CC(=O)N(c2ccc(C)cc2)C1
InChIKey: GHFNWUSSYHRTDE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 232.28, ALogP 1.09, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCc1ccccc1N1CC(c2nc3ccccc3n2CCCCOc2ccccc2OC)CC1=O
InChIKey: ZCVLACAWCLNOML-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 483.61, ALogP 5.99, HBA 5, HBD 0, PSA 56.59, QED 0.26
Compound (SMILES): Cc1cc(C)c(C#N)c(NCCCN2CCOCC2)n1
InChIKey: IFGDZGMJCVOVLP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.37, ALogP 1.7, HBA 5, HBD 1, PSA 61.18, QED 0.83
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CCOCC3)n2)cc1OC
InChIKey: PYAAODFFUMGGDG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 443.45, ALogP 3.13, HBA 7, HBD 0, PSA 73.78, QED 0.5
Compound (SMILES): Cc1cc(C(=O)c2ccc(C(C)(C)C)cc2)c(NC(=O)CCl)s1
InChIKey: AXWMALUHKXRUHD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 349.88, ALogP 4.76, HBA 3, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): CC(C)OC(=O)c1ccc(Cn2nnc3ccccc3c2=O)cc1
InChIKey: PWCBUWOCFHHGET-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 323.35, ALogP 2.4, HBA 6, HBD 0, PSA 74.08, QED 0.69
Compound (SMILES): CSc1ccccc1NS(=O)(=O)c1ccccc1
InChIKey: JSCSMOFJCMEVRP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.39, ALogP 3.21, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): Cc1cc(C)nc(Nc2nc(=O)c3ccccc3s2)n1
InChIKey: ZRTNXVKCKMCNAU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 284.34, ALogP 2.81, HBA 6, HBD 1, PSA 67.77, QED 0.78
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(C)cc2C)c1C
InChIKey: HWTACWHZJPRIKR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.39, ALogP 3.68, HBA 3, HBD 2, PSA 71.19, QED 0.85
Compound (SMILES): N#Cc1ccc(OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIKey: PAPRENWADBKPJQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.28, ALogP 3.1, HBA 7, HBD 0, PSA 115.08, QED 0.52
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1cccc(-c2cn3ccsc3n2)c1
InChIKey: PLOXDZXTLWSQPX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 379.44, ALogP 4.33, HBA 6, HBD 1, PSA 64.86, QED 0.56
Compound (SMILES): Cc1cc(C)nc(NC(=N)Nc2ccc(CC(=O)OC(C)C)cc2)n1
InChIKey: OHBHFJWVCSTFER-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.42, ALogP 3.05, HBA 5, HBD 3, PSA 99.99, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(N3CCOCC3)n2)cc1OC
InChIKey: JKHKQIAYPUWKIB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.34, ALogP 3.02, HBA 6, HBD 0, PSA 56.71, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)C1(CCCC1)CNC2c1cccc([N+](=O)[O-])c1
InChIKey: OGIKRJOSUWITTI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 368.43, ALogP 4.12, HBA 5, HBD 1, PSA 73.63, QED 0.65
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)NC(c1ccco1)=N2
InChIKey: INGIGKYMXPJJPC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.32, ALogP 3.18, HBA 6, HBD 2, PSA 92.39, QED 0.59
Compound (SMILES): COc1ccc(-c2csc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)cc1
InChIKey: OLISDKRFKNKYQH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.5, ALogP 3.58, HBA 7, HBD 1, PSA 89.99, QED 0.64
Compound (SMILES): CCOC1(C)OCC(=O)[C@]2(CCC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC32C)O1
InChIKey: KPMVTEIRVTYPFF-UHGOVRSYSA-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 428.53, ALogP 3.54, HBA 6, HBD 0, PSA 78.9, QED 0.67
Compound (SMILES): CCCN(Cc1cc2ccc(C)cc2nc1O)C(=O)c1ccccn1
InChIKey: XLYAGNZIBZOLQP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.41, ALogP 3.7, HBA 4, HBD 1, PSA 66.32, QED 0.77
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CCCOc2cccc(C)c2)cc1
InChIKey: KUFVMVTZVVGGHY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 340.47, ALogP 4.64, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C(C)(c2ccco2)S1
InChIKey: TVFJJLYNFOQVCF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 267.31, ALogP 1.45, HBA 5, HBD 1, PSA 74.91, QED 0.84
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cnn(-c4ccc(C)cc4)c3)C2=O)cc1
InChIKey: RDHJDHXLBBQNDF-ODLFYWEKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.41, ALogP 3.16, HBA 5, HBD 1, PSA 84.3, QED 0.55
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: UVIFVTUCLYJQDF-FVFAMLIJSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 548.71, ALogP 7.31, HBA 3, HBD 2, PSA 75.27, QED 0.21
Compound (SMILES): c1cc(-c2noc(CCC3CCCC3)n2)ccn1
InChIKey: BSCJAMRKMQGARO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 243.31, ALogP 3.25, HBA 4, HBD 0, PSA 51.81, QED 0.83
Compound (SMILES): CSc1nc(C)c(C(=O)Nc2ccccc2)c(C)c1C#N
InChIKey: KJJDYOHIROOAMK-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 297.38, ALogP 3.54, HBA 4, HBD 1, PSA 65.78, QED 0.88
Compound (SMILES): CCCCN1C(=O)/C(=C/Nc2cc([N+](=O)[O-])ccc2OC)C(=O)N(CCCCl)C1=O
InChIKey: MQERXXWLFLZNSD-OWBHPGMISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.87, ALogP 3.12, HBA 7, HBD 1, PSA 122.09, QED 0.2
Compound (SMILES): COC(=O)c1ccccc1N=C(S)NC(NC(=O)COc1ccccc1)C(Cl)(Cl)Cl
InChIKey: RBQHYBSCVAKXHE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 490.8, ALogP 3.87, HBA 5, HBD 3, PSA 89.02, QED 0.14
Compound (SMILES): O=Nc1c(O)c2ccccc2c2ccccc12
InChIKey: HMJPSXRANHDJOF-UHFFFAOYSA-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 = 7112 nM (pChEMBL 5.150000095367432)
Descriptors: MW 223.23, ALogP 4.1, HBA 3, HBD 1, PSA 49.66, QED 0.5
Compound (SMILES): COc1ccc2c(c1)c(C(=O)CNc1nc(C)cs1)c(C)n2C.I
InChIKey: BQNUFJICYGYJBN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.43, ALogP 3.56, HBA 6, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): COc1ccc2c(c1)c(=O)c(Br)c(C)n2Cc1ccccc1
InChIKey: RHADBTTXJSAXKF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.24, ALogP 4.13, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): C=CCOC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1C
InChIKey: XMLQMAOHZGXAPK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.33, ALogP 2.83, HBA 5, HBD 0, PSA 65.74, QED 0.48
Compound (SMILES): CCC(=O)Nc1c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc2n1C(C)c1ccccc1
InChIKey: JZEMMKFRHGNPBJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 498.61, ALogP 5.68, HBA 6, HBD 1, PSA 93.95, QED 0.32
Compound (SMILES): COc1nc(C)ccc1-c1noc(-c2ccccn2)n1
InChIKey: AEWGUCSORXEJIR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 268.28, ALogP 2.51, HBA 6, HBD 0, PSA 73.93, QED 0.73
Compound (SMILES): O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)c1cccc2c1OCCO2
InChIKey: HKBHHJVPYDLBNY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 412.43, ALogP 2.18, HBA 10, HBD 0, PSA 97.59, QED 0.46
Compound (SMILES): CCN(CC)CCNc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CC(C)(C)OC3
InChIKey: BQWFNWVMSBKVRK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 428.61, ALogP 4.1, HBA 8, HBD 1, PSA 68.1, QED 0.61
Compound (SMILES): COCc1cc(C)nc(SCC(=O)Nc2ncc(C)s2)c1C#N
InChIKey: GUCGESLUKBUHEX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 348.45, ALogP 2.9, HBA 7, HBD 1, PSA 87.9, QED 0.81
Compound (SMILES): O=C=Nc1ccc(Cl)c(Cl)c1
InChIKey: MFUVCHZWGSJKEQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 188.01, ALogP 2.96, HBA 2, HBD 0, PSA 29.43, QED 0.49
Compound (SMILES): CC(=O)Nc1ccccc1/C=C/c1ccc2c(C)ccc(O)c2n1
InChIKey: UDPDZUOFMXSVGK-CMDGGOBGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.38, ALogP 4.38, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)CSc1nccn1C
InChIKey: ZPCMIXZGXOLGEH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 262.33, ALogP 2.4, HBA 5, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): CC1CCCN(c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2[N+](=O)[O-])C1
InChIKey: NUIZDECRIGAJHW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 383.4, ALogP 3.81, HBA 6, HBD 1, PSA 93.94, QED 0.64
Compound (SMILES): CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(Cc1cccs1)C(=O)c1ccc2c(c1)OCCO2
InChIKey: GIQLGOPORLZYBL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 492.64, ALogP 5.52, HBA 5, HBD 1, PSA 67.87, QED 0.45
Compound (SMILES): Cc1cc(C)nc(Nc2ncc(O)n2-c2ccc(C)c(Cl)c2)n1
InChIKey: OXJCWLLYGNSLBU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.79, ALogP 3.69, HBA 6, HBD 2, PSA 75.86, QED 0.77
Compound (SMILES): COc1cc(C(=S)N2CCCC2)cc(OC)c1O
InChIKey: GFDYLKPRANHQGO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.35, ALogP 2.18, HBA 4, HBD 1, PSA 41.93, QED 0.85
Compound (SMILES): CC(=O)c1cc(C#N)c(SCC(=O)Nc2nccs2)nc1C
InChIKey: QLBISPJNSJUCIM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 332.41, ALogP 2.65, HBA 7, HBD 1, PSA 95.74, QED 0.67
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: GHPPFLCBLQBVTN-RZBJZMOUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 541.65, ALogP 3.28, HBA 6, HBD 1, PSA 92.08, QED 0.46
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc2c(O)nc3ccccc3c2s1
InChIKey: WYHQVGUULLBUKN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.46, ALogP 2.61, HBA 6, HBD 2, PSA 74.69, QED 0.67
Compound (SMILES): O=C(CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)Nc1ccc(Br)cc1
InChIKey: FHZUXRNYSWADLO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 558.33, ALogP 4.46, HBA 7, HBD 1, PSA 107.48, QED 0.45
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(N)n1
InChIKey: RROKIMRDEZUQOY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 316.41, ALogP 3.41, HBA 6, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): c1cnc2c(OCc3nc4ccccc4[nH]3)cccc2c1
InChIKey: ZDSIGETWGZSWBK-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 7551.87 nM (pChEMBL 5.119999885559082)
Descriptors: MW 275.31, ALogP 3.69, HBA 3, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)o1
InChIKey: PXARBOYBUDCCSQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 395.37, ALogP 4.07, HBA 6, HBD 2, PSA 123.71, QED 0.48
Compound (SMILES): CCN(CC)C(=O)c1sc(NC(=O)c2cccnc2)c(C(=O)OC)c1C
InChIKey: JCVYDCOUFAAQSM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.45, ALogP 2.97, HBA 6, HBD 1, PSA 88.6, QED 0.78
Compound (SMILES): CCc1cc(C(c2ccccn2)N2CCN(C)CC2)c(NC(=O)c2ccccc2)s1
InChIKey: IIYDJCWOXXIPMK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 420.58, ALogP 4.29, HBA 5, HBD 1, PSA 48.47, QED 0.65
Compound (SMILES): Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)OCCN(C)C)cc12.O=C(O)CCC(=O)O
InChIKey: WKXJTOAURXDJHE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.46, ALogP 4.02, HBA 4, HBD 0, PSA 34.47, QED 0.63
Compound (SMILES): Cc1nc2cc(-c3cccc(F)c3)nn2c(N2CCN(C(=O)c3ccco3)CC2)c1C
InChIKey: ISRDOTRRUXXYDX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.46, ALogP 3.71, HBA 6, HBD 0, PSA 66.88, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(CNCc2ccccc2Cl)NC(=O)NC1c1ccc2c(c1)OCO2
InChIKey: GGXCXLFUDAFLPL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 443.89, ALogP 3.03, HBA 6, HBD 3, PSA 97.92, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(-c3ccc(Br)o3)nc2c1
InChIKey: SBCKMOXRURGLGK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.15, ALogP 3.54, HBA 3, HBD 2, PSA 70.92, QED 0.76
Compound (SMILES): Cc1ccc(N2CCOCC2)c2c1C(=O)c1ccccc1C2=O
InChIKey: CFDWVLUCOSBPRG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 307.35, ALogP 2.61, HBA 4, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1
InChIKey: VFSYJUUTWVSCJC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.34, ALogP 4.03, HBA 3, HBD 2, PSA 71.34, QED 0.76
Compound (SMILES): COc1ccc(-n2cnc3cc(NS(=O)(=O)c4ccc(C)cc4)ccc32)cc1
InChIKey: VNPZELIQHSJNSP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.47, ALogP 4.14, HBA 5, HBD 1, PSA 73.22, QED 0.55
Compound (SMILES): CC(C)C(C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O
InChIKey: BPOVXPPWINEUBC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 421.52, ALogP 4.15, HBA 5, HBD 1, PSA 90.27, QED 0.59
Compound (SMILES): CN(C)Cc1cc(O)c(CN(C)C)cc1O
InChIKey: QAPHUXJGSNSWPK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 224.3, ALogP 1.22, HBA 4, HBD 2, PSA 46.94, QED 0.75
Compound (SMILES): COc1ccc(Cn2c(SCc3ccc(C(=O)NC4CCCCC4)cc3)nc3cccnc32)cc1
InChIKey: UKDJFCKBKKSEQR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 486.64, ALogP 5.84, HBA 6, HBD 1, PSA 69.04, QED 0.32
Compound (SMILES): COc1cccc(C(=O)NCCC2=CCCCC2)c1
InChIKey: GMNVFEWSZLMHGA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 259.35, ALogP 3.32, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): Cc1ccc2[nH]c(S(=O)(=O)O)nc2c1
InChIKey: VYVPLRUXEMIVCN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 212.23, ALogP 1.12, HBA 3, HBD 2, PSA 83.05, QED 0.69
Compound (SMILES): O=C(Oc1cccc2cccnc12)c1ccc2c(c1)OCCO2
InChIKey: KAIWANJOKAFZJG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.31, ALogP 3.23, HBA 5, HBD 0, PSA 57.65, QED 0.54
Compound (SMILES): O=C1COc2ccc(C(=O)CSc3nnc(Cc4cccs4)n3-c3ccccc3)cc2N1
InChIKey: VUDAGXHYIKEAJT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.56, ALogP 4.23, HBA 8, HBD 1, PSA 86.11, QED 0.33
Compound (SMILES): CSc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1.[Cl-]
InChIKey: MFXBSJCZJNBVBS-UHFFFAOYSA-M
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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 376.53, ALogP 5.55, HBA 4, HBD 1, PSA 28.8, QED 0.37
Compound (SMILES): CCc1nc2ccccc2n1CCC(C)C
InChIKey: RMDRCMAZBSLCAJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 216.33, ALogP 3.64, HBA 2, HBD 0, PSA 17.82, QED 0.76
Compound (SMILES): Cc1ccccc1NC(=O)CC1SCCNC1=O
InChIKey: DMUXIRFITAAQKZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.35, ALogP 1.56, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc2c3ccccc3nc-2c(-c2cccc(Br)c2)[nH]1
InChIKey: XSMQKIDAEVUBHU-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 493.41, ALogP 4.55, HBA 4, HBD 2, PSA 70.25, QED 0.39
Compound (SMILES): CCCOc1ccc(OCCSc2ncccn2)cc1
InChIKey: VQSLXTREUCUJHH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 290.39, ALogP 3.44, HBA 5, HBD 0, PSA 44.24, QED 0.42
Compound (SMILES): CCN(CCNc1ccc([N+](=O)[O-])c2cccnc12)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BHINKXRDEGYZGR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.91, ALogP 3.92, HBA 6, HBD 1, PSA 105.44, QED 0.43
Compound (SMILES): O=C(NN1C(=O)C2CC=C(Cl)CC2C1=O)c1ccncc1
InChIKey: JUGWUSGMZHMWEB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.72, ALogP 1.24, HBA 4, HBD 1, PSA 79.37, QED 0.83
Compound (SMILES): N=C(NOC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: KSUOQVLUPQLNQH-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) 
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 309.15, ALogP 3.68, HBA 3, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): CCCCc1c(C)c2ccc(OCC(C)=O)cc2oc1=O
InChIKey: PHJZSKMSOOLLJS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.34, ALogP 3.41, HBA 4, HBD 0, PSA 56.51, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3cccs3)SC2=S)cc1
InChIKey: YPWLBUPPYWZWNP-LCYFTJDESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  35260 nM (pChEMBL 4.453000068664551)
Descriptors: MW 396.54, ALogP 3.15, HBA 6, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): O=C(Oc1ccc(N2C(=O)CCC2=O)cc1)c1ccco1
InChIKey: HAZAUKRJIIRAEV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 285.25, ALogP 2.15, HBA 5, HBD 0, PSA 76.82, QED 0.49
Compound (SMILES): CC1=NN(c2ccc(C(=O)OC(C)C)cc2)C(=O)/C1=C\C=C\c1ccco1
InChIKey: BVASLSKDOFWFFT-AGASNCOBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.4, ALogP 4.21, HBA 5, HBD 0, PSA 72.11, QED 0.59