lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1csc(C(c2nnnn2C2CCCCC2)N2CCN(c3nc4ccccc4s3)CC2)c1
InChIKey: IMPGZDABPXUFHX-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 465.65, ALogP 4.76, HBA 9, HBD 0, PSA 62.97, QED 0.42
Compound (SMILES): O=C(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)c1cccc(C(F)(F)F)c1
InChIKey: UIWWULKMPQIARK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 459.47, ALogP 2.73, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): O=C(CN1C(=O)C2(OCCCO2)c2ccccc21)NCc1ccccc1
InChIKey: NGNUERXJCIVELA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.39, ALogP 1.94, HBA 4, HBD 1, PSA 67.87, QED 0.91
Compound (SMILES): COc1ccc(OC)c(-c2cc(C3CCN(c4cc(Cl)nc(N)n4)CC3)[nH]n2)c1
InChIKey: DTBCAHAQPHLERZ-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 414.9, ALogP 3.5, HBA 7, HBD 2, PSA 102.18, QED 0.62
Compound (SMILES): COc1ccc(OCC(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1
InChIKey: WSLWYEIOWDHLCS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 420.42, ALogP 3.66, HBA 5, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): CCNC(=O)COc1ccc(-c2ccccc2)cc1
InChIKey: AFHZCUJMXKVMSF-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 255.32, ALogP 2.87, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)CC3)cc2CC1C
InChIKey: XYZZSEFVOZAVHO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 545.11, ALogP 3.39, HBA 5, HBD 0, PSA 81.24, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(C)CC3)C(=O)c3ccccc3C2=O)cc1
InChIKey: QGZJJVMTJMWGFO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 468.54, ALogP 1.46, HBA 7, HBD 2, PSA 115.89, QED 0.68
Compound (SMILES): CCC(C)c1ccc(OCC(=O)Nc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: YQERBOXQFUDIAV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.5, ALogP 4.05, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): Sc1ncnc2c1cnn2-c1ccccc1
InChIKey: ZWJJSSALBGCODZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 228.28, ALogP 2.1, HBA 5, HBD 1, PSA 43.6, QED 0.51
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC1=NS(=O)(=O)c2ccccc21
InChIKey: NMIZJKJUCUHEJT-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 426.52, ALogP 4.46, HBA 6, HBD 1, PSA 84.83, QED 0.62
Compound (SMILES): CCCCOc1ccc(-c2nc(-c3cccnc3)no2)cc1
InChIKey: NAUYBPDIGLSRCN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.34, ALogP 3.98, HBA 5, HBD 0, PSA 61.04, QED 0.64
Compound (SMILES): O=C(CNc1ccc(F)cc1F)NC(=O)NCc1ccco1
InChIKey: QPLVUPCUJKWIAC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.27, ALogP 2, HBA 4, HBD 3, PSA 83.37, QED 0.79
Compound (SMILES): c1csc(-c2nnc3ccccn23)c1
InChIKey: UGOSYCFERMLZKB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 201.25, ALogP 2.46, HBA 4, HBD 0, PSA 30.19, QED 0.61
Compound (SMILES): CCOC(=O)c1sc2nc3c(cc2c1N)COC(C)(C)C3
InChIKey: OXTDIDZHDPESOG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.39, ALogP 2.91, HBA 6, HBD 1, PSA 74.44, QED 0.86
Compound (SMILES): CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1
InChIKey: LQWQRAGLAHVVTI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 414.48, ALogP 2.42, HBA 5, HBD 2, PSA 73.91, QED 0.69
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccc(CO)cc2)c(C)n1CC1COc2ccccc2O1
InChIKey: GHWIDOPAXYVAFG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.48, ALogP 3.48, HBA 7, HBD 1, PSA 86.99, QED 0.45
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CNCc2ccccn2)c(C(=O)OCC)c1C
InChIKey: HKJUYDIDBIUBLJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.48, ALogP 2.53, HBA 8, HBD 2, PSA 106.62, QED 0.62
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: ZQEJYTZMWPPNAW-FNORWQNLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 277.28, ALogP 3.18, HBA 4, HBD 0, PSA 59.32, QED 0.64
Compound (SMILES): Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NCc3ccccc3F)cc12
InChIKey: LLBGDKJNXRPOLW-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 386.47, ALogP 5.38, HBA 2, HBD 1, PSA 34.03, QED 0.49
Compound (SMILES): Cc1cc(C)cc(Nc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c1
InChIKey: XJIGWDXRGZQUIF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.33, ALogP 1.32, HBA 6, HBD 2, PSA 84.71, QED 0.75
Compound (SMILES): O=C(CSc1nnc2ccccn12)Nc1nsc(-c2ccccc2)n1
InChIKey: DUSVKYPBTYVAAS-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 368.45, ALogP 2.98, HBA 8, HBD 1, PSA 85.07, QED 0.55
Compound (SMILES): O=C(NCCN1Cc2ccccc2C1=O)c1cccs1
InChIKey: UUHJXWBNVSFOBU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.36, ALogP 2.13, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): Cc1oc(-c2ccccc2)nc1C[S+]([O-])CC(=O)NC1CCCC1
InChIKey: MYPAKTKUYQANAQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.45, ALogP 2.96, HBA 4, HBD 1, PSA 78.19, QED 0.82
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=C3/NC(=O)N(Cc4ccccc4)C3=O)ccc21
InChIKey: BIVUMHXAGLRMSK-XNTDXEJSSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 1.97, HBA 5, HBD 1, PSA 76.34, QED 0.57
Compound (SMILES): Cc1cnc(C(=O)NC2CCSc3ccccc32)cn1
InChIKey: VABYIDOPXBEMDK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 285.37, ALogP 2.75, HBA 4, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(Cl)=C(Cl)Cl
InChIKey: HGLOUHOKJPJCIB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.57, ALogP 4.13, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): C[C@H]1CCC[C@@]2(O[C@@H](CCO)C[C@@H](O)[C@@H]2O)O1
InChIKey: ZNKRNBMMTYREOQ-SVNGYHJRSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 246.3, ALogP 0.16, HBA 5, HBD 3, PSA 79.15, QED 0.65
Compound (SMILES): Nc1nonc1C(=O)NCCNCc1ccccc1F
InChIKey: CKAUIEWZWLAVJV-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 279.27, ALogP 0.31, HBA 6, HBD 3, PSA 106.07, QED 0.66
Compound (SMILES): Cc1ccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(N3CCOCC3)n2)cc1
InChIKey: FVFOZCBFMTVJII-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 437.34, ALogP 3.63, HBA 7, HBD 1, PSA 72.4, QED 0.72
Compound (SMILES): NC(=O)NC(Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: GMSMPQIOCMLLTB-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 450.95, ALogP 1.45, HBA 4, HBD 2, PSA 112.81, QED 0.69
Compound (SMILES): Cc1ccc(N2CCCn3c2cc(C)c(C#N)c3=O)cc1C
InChIKey: PEFIKNONXVSXLP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.37, ALogP 3.19, HBA 4, HBD 0, PSA 49.03, QED 0.81
Compound (SMILES): CCCCSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
InChIKey: LLLVSPRXWANBCX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 414.6, ALogP 4.85, HBA 7, HBD 0, PSA 51.14, QED 0.34
Compound (SMILES): COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)cc1OC
InChIKey: IBCHTWWTIMJOBA-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 571.68, ALogP 2.87, HBA 9, HBD 2, PSA 122.98, QED 0.3
Compound (SMILES): Cc1ccc(-n2nnnc2Sc2nc([N+](=O)[O-])nn2C)cc1C
InChIKey: JIOIWTLYQWYRTR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.35, ALogP 1.47, HBA 10, HBD 0, PSA 117.45, QED 0.52
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)CCN3CCCC3=O)C2)cc1OC
InChIKey: YXZHYYYIVOOVTA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.47, ALogP 2.12, HBA 5, HBD 1, PSA 71.11, QED 0.79
Compound (SMILES): CCCCn1c(CCC(=O)O)ccc1-c1cccs1
InChIKey: PXNZZPCFTJABRU-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.39, ALogP 4.03, HBA 3, HBD 1, PSA 42.23, QED 0.83
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccco2)cc1
InChIKey: XKVZKEPQGBNCNA-RMKNXTFCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 334.35, ALogP 1.76, HBA 5, HBD 2, PSA 105.48, QED 0.81
Compound (SMILES): Cc1ccc(N2CCN(CC(O)COc3cccc(C)c3)CC2)cc1
InChIKey: ZULLGVYRLVMVGA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.47, ALogP 2.87, HBA 4, HBD 1, PSA 35.94, QED 0.88
Compound (SMILES): CN1C(=O)C(=Cc2c[nH]c3ccc(Br)cc23)C(=O)N(C)C1=O
InChIKey: VLWRYYQXYUVZDZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.18, ALogP 2.36, HBA 3, HBD 1, PSA 73.48, QED 0.63
Compound (SMILES): COc1ccc(CN2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2ccc(O)cc2)cc1
InChIKey: SPEMHYHCFUPRPR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 431.42, ALogP 4.39, HBA 5, HBD 1, PSA 79.98, QED 0.52
Compound (SMILES): Cc1cc(C)n2nc(N)c(N=Nc3ccccc3)c2n1
InChIKey: XZQIKWYPMKXWAY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 266.31, ALogP 3.34, HBA 6, HBD 1, PSA 80.93, QED 0.72
Compound (SMILES): Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1
InChIKey: DENNUHSWWQXUEW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.45, ALogP 2.52, HBA 4, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): COc1ccc(OC)c(C2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)c1
InChIKey: ZCADHEMQUCMJDQ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 399.5, ALogP 4.14, HBA 7, HBD 2, PSA 64.52, QED 0.65
Compound (SMILES): N#Cc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: HDGOXKZWMUEJFP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.33, ALogP 3.02, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): NC(S)=NN=C1C2CC3CC(C2)CC1C3
InChIKey: GTQQBRFIPRJNNW-RAXLEYEMSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 223.34, ALogP 2.04, HBA 2, HBD 2, PSA 50.74, QED 0.3
Compound (SMILES): Cc1cc(NC(=O)CSc2nccn2-c2ccc(Cl)cc2)no1
InChIKey: CFAUJEGCQVNHAC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 348.82, ALogP 3.55, HBA 6, HBD 1, PSA 72.95, QED 0.71
Compound (SMILES): O=C(COC(=O)C1COc2ccccc2O1)NC1CCS(=O)(=O)C1
InChIKey: ZPVTXGQBHABREJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.37, ALogP -0.33, HBA 7, HBD 1, PSA 108, QED 0.74
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCc2ccccc21)c1cccc(Br)c1
InChIKey: GOKQXLVVWBNCNO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 422.33, ALogP 4.38, HBA 3, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)c2cc3c(cc2N)OCCO3)cc1
InChIKey: DYFLIZDYFKXDTR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.3, ALogP 2.58, HBA 4, HBD 1, PSA 61.55, QED 0.67
Compound (SMILES): Cc1ccc(NC2SC(=O)N(CC(=O)O)C2=O)cc1
InChIKey: ADTBADZKVHGQJQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 280.31, ALogP 1.51, HBA 5, HBD 2, PSA 86.71, QED 0.87
Compound (SMILES): CN1CCN(C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1
InChIKey: CDHHLPQLLDETPF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.53, ALogP 1.54, HBA 7, HBD 0, PSA 70.39, QED 0.77
Compound (SMILES): Nc1nc(CN2CCN(c3ccc(F)cc3)CC2)nc(N2CCCc3ccccc32)n1
InChIKey: AILWUYINOMCJRG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 419.51, ALogP 3, HBA 7, HBD 1, PSA 74.41, QED 0.7
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccccc3)CCCC2)cc1OC
InChIKey: SMMHUAXSCQRSQN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 339.44, ALogP 3.95, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): O=C(OCC(=O)N1CCCc2ccccc21)c1cnc(Cl)c(Cl)c1
InChIKey: HICLTUUCICGFFR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.22, ALogP 3.52, HBA 4, HBD 0, PSA 59.5, QED 0.62
Compound (SMILES): O=C(CCSc1ccc(Br)cc1)c1ccc(O)cc1
InChIKey: XKRQCXFHCLCIBC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.24, ALogP 4.52, HBA 3, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CC(=O)NC(CC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIKey: DIYQTNBLPJIVET-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 353.59, ALogP 3.04, HBA 4, HBD 1, PSA 89.31, QED 0.38
Compound (SMILES): O=C(Cn1nc([N+](=O)[O-])nc1Br)NC(c1ccccc1)c1ccccc1
InChIKey: VKACHKKCPNPLIZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.24, ALogP 2.85, HBA 6, HBD 1, PSA 102.95, QED 0.49
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCCC3
InChIKey: HANAZUJOOOAHLP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.53, ALogP 4.65, HBA 2, HBD 1, PSA 53.17, QED 0.65
Compound (SMILES): COc1ccc2c(c1)sc(N)[n+]2Cc1cc(C)cc2cccnc12.[Br-]
InChIKey: XBJWJLBOSJUSKB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.44, ALogP 3.68, HBA 4, HBD 1, PSA 52.02, QED 0.58
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc(Cl)cc1
InChIKey: ISHOLCAWHYRDDF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 381.89, ALogP 2.39, HBA 4, HBD 1, PSA 71.41, QED 0.86
Compound (SMILES): CCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)O)cc1
InChIKey: QIFRYXOWETUXID-OUKQBFOZSA-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 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 332.4, ALogP 4.26, HBA 3, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): CC1=C(C(N)=O)C(c2ccccc2Br)n2ncnc2N1
InChIKey: PGDQWKGNWYOUDE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.18, ALogP 1.81, HBA 5, HBD 2, PSA 85.83, QED 0.88
Compound (SMILES): CCCc1nnc(SCC(=O)N2CCOCC2)n1C
InChIKey: HUNJTJXOJCUSSR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 284.38, ALogP 0.72, HBA 6, HBD 0, PSA 60.25, QED 0.75
Compound (SMILES): COC(=O)c1ccc2oc(=O)c(S(=O)(=O)c3ccc(C)cc3)cc2c1
InChIKey: DRYUFXZMJKRORR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 358.37, ALogP 2.72, HBA 6, HBD 0, PSA 90.65, QED 0.53
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)C(C)CC)nn3)CC2)n1.Cl
InChIKey: LEKPHDDWKFFLKG-YPTPMFJHSA-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 959.17, ALogP 0.96, HBA 21, HBD 5, PSA 279.41, QED 0.04
Compound (SMILES): COC(=O)CC1C(=O)NCCN1C(=O)CSc1nnnn1-c1ccc(OC)cc1
InChIKey: CFDMUYMBGJQWEW-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 420.45, ALogP -0.35, HBA 10, HBD 1, PSA 128.54, QED 0.47
Compound (SMILES): Cc1cccnc1N=C(S)Nc1ccc(Br)cc1Cl
InChIKey: KEAKWJXFKMKZFP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.68, ALogP 4.84, HBA 2, HBD 2, PSA 37.28, QED 0.46
Compound (SMILES): CC(=O)c1ccc(Nc2nc(C)nc3c2oc2ccccc23)cc1.Cl
InChIKey: CFHQXBYTFYVWFW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.35, ALogP 4.63, HBA 5, HBD 1, PSA 68.02, QED 0.56
Compound (SMILES): COc1ccc(CCNC(=O)C2CC(c3ccc([N+](=O)[O-])cc3)=NO2)cc1
InChIKey: CFCJVSNCKGAAIN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.38, ALogP 2.46, HBA 6, HBD 1, PSA 103.06, QED 0.6
Compound (SMILES): COC(=O)CC1Nc2ccccc2SC1=O
InChIKey: PAEFXQBNXDGIGO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 237.28, ALogP 1.66, HBA 5, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): Cc1ccc(/C=C(\CCC(=O)O)c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIKey: XEFQYEIZGTWFCR-GXDHUFHOSA-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 368.41, ALogP 4.92, HBA 5, HBD 1, PSA 93.33, QED 0.49
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)OCO2
InChIKey: YXKSPPTZMGGTFN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.42, ALogP 2.45, HBA 5, HBD 1, PSA 84.94, QED 0.89
Compound (SMILES): CCCN(N=Nc1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIKey: BIEKBOAPWJBVSP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.32, ALogP 4.42, HBA 6, HBD 0, PSA 114.24, QED 0.42
Compound (SMILES): O=C(CSc1ccccc1)N1CCc2ccccc21
InChIKey: ZJXSCVDERLYXLA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.37, ALogP 3.37, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): COc1cccc2c(=O)cc(C)n(CC(=O)Nc3ccccc3C)c12
InChIKey: HZUAEVRWHHKQTB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.39, ALogP 3.27, HBA 4, HBD 1, PSA 60.33, QED 0.8
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)O)c(C)n1C1CCCCC1
InChIKey: HWBTWVUHTVFVLY-NTEUORMPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 272.35, ALogP 3.6, HBA 3, HBD 1, PSA 66.02, QED 0.67
Compound (SMILES): Cc1ccc(O)c(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)[nH]n2)c1
InChIKey: SZXGIQIJKTZNPF-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 351.36, ALogP 2.75, HBA 5, HBD 3, PSA 96.47, QED 0.67
Compound (SMILES): COc1ccc(-n2c(CNc3ccc(C)cc3)nnc2SCC(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: KPTPNGXHQXSYLV-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
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 = 21850 nM (pChEMBL 4.659999847412109)
Descriptors: MW 542.69, ALogP 6.05, HBA 9, HBD 2, PSA 93.96, QED 0.21
Compound (SMILES): CCSc1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: KBSRJCKRTGVLKD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 384.5, ALogP 3.49, HBA 5, HBD 0, PSA 42.01, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(c2ccccc2)c2ccco2)cc1
InChIKey: JAOSEIAJTQKXPZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.46, ALogP 4.09, HBA 3, HBD 1, PSA 59.31, QED 0.69
Compound (SMILES): Cc1nc2nc(-c3cccs3)cn2nc1C
InChIKey: QGCRDDQZBYEZLR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 230.3, ALogP 2.47, HBA 5, HBD 0, PSA 43.08, QED 0.64
Compound (SMILES): COc1ccc(-n2c(Cn3nnc4ccccc43)nnc2SCC(=O)O)cc1
InChIKey: ZRUBJKZIHHVZQD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.43, ALogP 2.25, HBA 9, HBD 1, PSA 107.95, QED 0.47
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CN2CCN(c3cccc(C)c3)CC2)c1.Cl
InChIKey: CQGUVGVKDOCXTE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.52, ALogP 3.55, HBA 5, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): Cc1nnc(NNS(=O)(=O)c2ccc(Cl)cc2)nc1O
InChIKey: WYZRZYWWYZTXPS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 315.74, ALogP 0.84, HBA 7, HBD 3, PSA 117.1, QED 0.72
Compound (SMILES): CCn1c(SCC(=O)c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)nnc1-c1cccnc1
InChIKey: MIMYRWXDGHHRJG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 475.57, ALogP 4.53, HBA 9, HBD 0, PSA 91.9, QED 0.21
Compound (SMILES): Cc1nn(C)c2ncc(C(N)=O)c(Oc3ccc(Cl)cc3)c12
InChIKey: SJZZXLIAMAIGRA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.75, ALogP 2.82, HBA 5, HBD 1, PSA 83.03, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nnc(-c4cccnc4)n3-c3ccc(F)cc3)CC2)cc1
InChIKey: WGSSWAYQHLWFNC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 504.59, ALogP 3.92, HBA 8, HBD 0, PSA 76.38, QED 0.35
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)N1CCCC1
InChIKey: BZKXKANMTZBKDQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 391.32, ALogP 3.02, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=O)Nc3ccc(O)cc3)cc2)c1
InChIKey: URXIMWYTVPYVGI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.39, ALogP 4.21, HBA 3, HBD 3, PSA 78.43, QED 0.62
Compound (SMILES): O=C(NCc1nnc(S)n1Cc1ccccc1)c1ccc(Cl)cc1Cl
InChIKey: ZZUTUWOMGRMNDM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.3, ALogP 3.85, HBA 5, HBD 2, PSA 59.81, QED 0.65