lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(=O)cc(OCC(=O)Nc2ccc(OC)c(OC)c2)c2ccccc21
InChIKey: ODRBMIAMTBSJNH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.42, ALogP 3.06, HBA 6, HBD 1, PSA 78.79, QED 0.68
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1/C=C1\NC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O
InChIKey: WIVJIVIQFZZXKH-MOSHPQCFSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 438.46, ALogP 2.5, HBA 5, HBD 2, PSA 90.98, QED 0.55
Compound (SMILES): COc1cc(C(Nc2ccccn2)c2c(NC(=O)c3ccco3)sc(C)c2C)cc(OC)c1OC
InChIKey: DQPIGCMFIDWNOK-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 493.59, ALogP 5.83, HBA 8, HBD 2, PSA 94.85, QED 0.3
Compound (SMILES): CC(=O)[C@@H]1[C@@H](C(=O)c2ccc(C)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12
InChIKey: GFCNEFJUJNWCDF-GFQWBHFJSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 466.51, ALogP 4.7, HBA 4, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): COc1cccc(C2C(C#N)=C(N)Oc3cc(C)nc(O)c32)c1OC
InChIKey: XSGBYRDMEONAGX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.35, ALogP 2.33, HBA 7, HBD 2, PSA 110.62, QED 0.88
Compound (SMILES): Cc1cc2c3c(c1)C(C)CC(C)(C)N3C(=O)C2=C(C#N)C#N
InChIKey: UNTXAUIZMPXMMI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.35, ALogP 3.43, HBA 3, HBD 0, PSA 67.89, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)NN2C(=O)c3ccccc3NC2c2ccccc2O)cc1
InChIKey: NGDXXAMCXAVZJP-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 409.47, ALogP 3.16, HBA 5, HBD 3, PSA 98.74, QED 0.61
Compound (SMILES): COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)cc1
InChIKey: SQDDPOSVHIWNSW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.01, ALogP 3.7, HBA 5, HBD 2, PSA 93.73, QED 0.54
Compound (SMILES): CC1CN(CCCOc2ccc([N+](=O)[O-])cc2)CC(C)O1.O=C(O)C(=O)O
InChIKey: BFXIVBUGLSLBBL-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 294.35, ALogP 2.47, HBA 5, HBD 0, PSA 64.84, QED 0.46
Compound (SMILES): NN1C(=O)/C(=C\c2ccco2)SC1=S
InChIKey: CKJIJKBWEPBBIS-GQCTYLIASA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 226.28, ALogP 1.35, HBA 5, HBD 1, PSA 59.47, QED 0.34
Compound (SMILES): CCOc1ccccc1C(=O)Oc1ccc2ccc(=O)oc2c1
InChIKey: SJWJKJXUZNXTSN-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 310.31, ALogP 3.41, HBA 5, HBD 0, PSA 65.74, QED 0.42
Compound (SMILES): CCN=C(S)Nc1ccc(Cc2nc3ccccc3[nH]2)cc1
InChIKey: SWXYHDSHJUYQPZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.43, ALogP 3.87, HBA 2, HBD 3, PSA 53.07, QED 0.39
Compound (SMILES): CCCN1CCC(=O)N([C@H](CSc2ccc(Br)cc2)c2ccccc2)CC1
InChIKey: OZCKZSBDMAXLIS-OAQYLSRUSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.44, ALogP 5.23, HBA 3, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Cl)nc3ccccc23)n1
InChIKey: CYBPDEKRJMSSCD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 297.75, ALogP 3.84, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): CC(=O)N(c1ccccc1)c1nnc(-c2cnc(C)cn2)s1
InChIKey: ASPJMGRASOJFRV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 311.37, ALogP 2.99, HBA 6, HBD 0, PSA 71.87, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(COc1ccc(OC)cc1)n2CC
InChIKey: OBYLCHJXSDPSBD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 354.41, ALogP 3.82, HBA 6, HBD 0, PSA 62.58, QED 0.6
Compound (SMILES): Cc1ccc(/C=[N+](\[O-])c2ccc(N(C)C)cc2)c2nsnc12
InChIKey: IDCZJPWZYLBBCY-JMIUGGIZSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 312.4, ALogP 3.33, HBA 5, HBD 0, PSA 55.09, QED 0.32
Compound (SMILES): CCCCc1c(O)cc(C)nc1O
InChIKey: YESBFODHRKRYPI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 181.24, ALogP 2.14, HBA 3, HBD 2, PSA 53.35, QED 0.75
Compound (SMILES): Cc1ccc(F)cc1NC(=O)c1c(-c2ccccc2)noc1C
InChIKey: CTRWJELSCYXVLU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.33, ALogP 4.35, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): Cc1cc(-c2nnc3n2N=C(c2ccccc2Br)CS3)[nH]n1
InChIKey: PIYRAEYXBCCVLW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.26, ALogP 3.1, HBA 6, HBD 1, PSA 71.75, QED 0.75
Compound (SMILES): Cc1ccc(SCCNCc2ccco2)cc1.Cl
InChIKey: JKSTTWWFFGEDAE-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 247.36, ALogP 3.47, HBA 3, HBD 1, PSA 25.17, QED 0.62
Compound (SMILES): Cc1ccccc1NC(=O)CC1SC(=O)N(c2ccccc2)C1=O
InChIKey: RKKBKFJEZACNKO-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 340.4, ALogP 3.59, HBA 4, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccc3ccccc3n2)cc1
InChIKey: WFDUUVQMEYMIMC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 341.39, ALogP 1.81, HBA 4, HBD 2, PSA 102.15, QED 0.76
Compound (SMILES): CCOc1ccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)cc1
InChIKey: PLZOILDJLIRGRA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 347.42, ALogP 4.72, HBA 3, HBD 2, PSA 63.25, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)Cc2ccccc2)cn1
InChIKey: VIOXEJGYJLWFDX-UHFFFAOYSA-N
Target: Female germline-specific tumor suppressor gld-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q17339
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of GLD-1 protein - TGE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2280, AID2290, AID2459]
Measurement: IC50 = 15120 nM (pChEMBL 4.820000171661377)
Descriptors: MW 242.28, ALogP 2.27, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): COc1cc(NC(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)c(OC)cc1Cl
InChIKey: SOINLPPCOULWLA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.81, ALogP 4.55, HBA 6, HBD 1, PSA 77.75, QED 0.63
Compound (SMILES): C=CCn1c(SCC#N)nc2sc(CC)cc2c1=O
InChIKey: CTEQCDVQLGSRLC-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 291.4, ALogP 2.82, HBA 6, HBD 0, PSA 58.68, QED 0.48
Compound (SMILES): CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(OC)ccc1OC
InChIKey: UCWYGRNGEGKHKP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 458.54, ALogP 3.63, HBA 9, HBD 1, PSA 96.73, QED 0.44
Compound (SMILES): CCCc1ccc(-c2cc(NC(=O)CSc3nnc(N)s3)n(-c3ccccc3)n2)cc1
InChIKey: GCFPQEXHGOHJGR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 450.59, ALogP 4.66, HBA 8, HBD 2, PSA 98.72, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(N)s2)c([N+](=O)[O-])cc1C
InChIKey: DKUXDICLAGEQET-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 339.4, ALogP 2.38, HBA 8, HBD 2, PSA 124.04, QED 0.49
Compound (SMILES): Cc1ccc(-c2nc(N)sc2CC(=O)OCC(=O)N2C(C)CCCC2C)cc1
InChIKey: OOYHHUNRQPNUKT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 401.53, ALogP 3.58, HBA 6, HBD 1, PSA 85.52, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=NCc2ccccc2Cl)cc1
InChIKey: BBTISSBFBMGXGA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.87, ALogP 2.89, HBA 3, HBD 3, PSA 84.55, QED 0.45
Compound (SMILES): CC(C)(C)CC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
InChIKey: BLBWJDCJZROASU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of TEM-1 serine-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 384.55, ALogP 3.38, HBA 7, HBD 2, PSA 83.98, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2C)cc1[N+](=O)[O-]
InChIKey: WLOBIKJUNBYPDB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.36, ALogP 2.47, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): COc1ccc2c(CC(=O)OCC(=O)Nc3sc4c(c3C#N)CCC(C)C4)coc2c1
InChIKey: AYUGRVDJVGJBDL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.51, ALogP 4.22, HBA 7, HBD 1, PSA 101.56, QED 0.58
Compound (SMILES): O=C1NC(=S)N(Cc2ccc(F)cc2)C(=O)/C1=C/NN1CCCCCC1
InChIKey: DFBPQRDACLHYPY-RVDMUPIBSA-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 376.46, ALogP 1.83, HBA 5, HBD 2, PSA 64.68, QED 0.48
Compound (SMILES): CCCNS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1
InChIKey: QMNPUQACTFMSDF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.36, ALogP 1.41, HBA 5, HBD 1, PSA 109.62, QED 0.63
Compound (SMILES): O=C(COC(=O)/C=C/c1ccccc1Cl)NC(=O)Cc1ccccc1
InChIKey: MVBHVIBRDKGHCB-ZHACJKMWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.79, ALogP 2.78, HBA 4, HBD 1, PSA 72.47, QED 0.64
Compound (SMILES): CC(C)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: CQORCWLHDBINJD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.39, ALogP 3.15, HBA 3, HBD 0, PSA 54.45, QED 0.87
Compound (SMILES): COc1ccc(C(=O)NC(C)CCc2ccccc2)c(OC)c1
InChIKey: PRYLIKPIDNXNRQ-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 313.4, ALogP 3.45, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): Cc1nc(NC(=O)COC(=O)C(NC(=O)c2ccco2)C(C)C)c(Cl)cc1Cl
InChIKey: OHLNZCWBKREKPR-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 428.27, ALogP 3.23, HBA 6, HBD 2, PSA 110.53, QED 0.66
Compound (SMILES): CC(C)OC(=O)CSc1n[nH]c(-c2cccnc2)n1
InChIKey: WXZAEBWRTYVRRS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 278.34, ALogP 1.91, HBA 6, HBD 1, PSA 80.76, QED 0.66
Compound (SMILES): Nc1[nH]cnc2nc(SCCc3ccccc3)nc1-2
InChIKey: BVIPAPIEARDVLI-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 271.35, ALogP 2.22, HBA 5, HBD 2, PSA 80.48, QED 0.71
Compound (SMILES): Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)N1CCC2(CC1)OCCO2
InChIKey: PGDZCJLKJHLRIA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.91, ALogP 4.84, HBA 4, HBD 0, PSA 51.66, QED 0.59
Compound (SMILES): Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCSCC2)cc1
InChIKey: KVVOJXFKKJUPJS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.47, ALogP 3, HBA 6, HBD 0, PSA 46.84, QED 0.69
Compound (SMILES): CCCC1(c2ccccc2)NC(=O)N(CC(=O)NCc2ccc(C)cc2)C1=O
InChIKey: MYSNECXVQLAGMN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.46, ALogP 2.86, HBA 3, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)NCC(=O)OC(C)(C)C)cc1
InChIKey: MFRQDVASFLITHO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.43, ALogP 1.91, HBA 7, HBD 3, PSA 139.48, QED 0.59
Compound (SMILES): CSc1nnc2ccc(-c3ccccn3)nn12
InChIKey: HTZZGYVXYFOCPP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 243.29, ALogP 1.91, HBA 6, HBD 0, PSA 55.97, QED 0.64
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(NC3=NCCCS3)cc2)cc1OC
InChIKey: LPEUDECWYKGQSK-ONNFQVAWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.49, ALogP 4.5, HBA 6, HBD 1, PSA 59.92, QED 0.59
Compound (SMILES): Cn1c(SCc2c(F)cccc2Cl)nc2c(c1=O)SCC2
InChIKey: IGQDDGBPQUBHFV-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 342.85, ALogP 3.51, HBA 5, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): COc1ccc(-c2csc(C)n2)cc1
InChIKey: OVKCVKLSCKKRJY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 205.28, ALogP 3.13, HBA 3, HBD 0, PSA 22.12, QED 0.75
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2nc3ccccc3n2C1c1ccccc1
InChIKey: QWTWYRCZPUSJKB-HTXNQAPBSA-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 333.39, ALogP 4.54, HBA 5, HBD 1, PSA 59.64, QED 0.72
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3CCOCC3)cccc12
InChIKey: BMPMMAGFHGAYLM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.41, ALogP 1.93, HBA 4, HBD 0, PSA 49.85, QED 0.87
Compound (SMILES): COc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])s3)C2=O)c1
InChIKey: UMWKECNWLQGLGP-WQLSENKSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.35, ALogP 2.33, HBA 7, HBD 1, PSA 118.85, QED 0.38
Compound (SMILES): CC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O
InChIKey: KCQAJLHKKNNARQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 287.34, ALogP 2.21, HBA 6, HBD 0, PSA 64.85, QED 0.72
Compound (SMILES): COc1ccc(Nc2ncc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc23)cc1
InChIKey: HIKAZOMISGCQRE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.48, ALogP 3.97, HBA 6, HBD 1, PSA 72.92, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(S(=O)(=O)Cc2cccc(F)c2)o1
InChIKey: VCSNQZGUMMNBJW-SFHVURJKSA-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 461.52, ALogP 3.99, HBA 7, HBD 1, PSA 111.39, QED 0.57
Compound (SMILES): COc1ccccc1C1CC(c2ccccc2)Nc2ncnn21
InChIKey: IMAZCCKGMHERPG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 3.43, HBA 5, HBD 1, PSA 51.97, QED 0.81
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12
InChIKey: DXMGLLMYIKNFJL-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 398.49, ALogP 3.49, HBA 7, HBD 1, PSA 101.47, QED 0.79
Compound (SMILES): CC1CCCCN1CCn1cnc2c3ccccc3nc-2c1O
InChIKey: GBSVIOCOLDTUTQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.4, ALogP 3.12, HBA 5, HBD 1, PSA 54.18, QED 0.81
Compound (SMILES): COc1cccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)c1
InChIKey: HZRVEOJTZWRRTQ-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 336.44, ALogP 2.87, HBA 5, HBD 0, PSA 58.97, QED 0.86
Compound (SMILES): CCc1nc(SCC(=O)NNC(=O)C(C)C)c2ccccc2n1
InChIKey: RANCGPUEMGNWHP-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 332.43, ALogP 2.09, HBA 5, HBD 2, PSA 83.98, QED 0.5
Compound (SMILES): Cn1c(C(=O)NCCN2CCCCCC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: LGNCXAFZGQXOJZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.49, ALogP 2.64, HBA 5, HBD 1, PSA 59.27, QED 0.76
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1c1ccc(OC)cc1
InChIKey: MAWIFHIWFBKKPU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 507.56, ALogP 4.38, HBA 9, HBD 0, PSA 99.21, QED 0.38
Compound (SMILES): CCOCCn1c(CN2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: LBOVTWKJRKTBQC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.44, ALogP 0.46, HBA 8, HBD 0, PSA 74.29, QED 0.71
Compound (SMILES): COC(=O)Cn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: VARFPAFYNBDAST-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 444.47, ALogP 0.07, HBA 10, HBD 0, PSA 94.6, QED 0.51
Compound (SMILES): O=C(O)CC(CC(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)c1ccccc1
InChIKey: GHAINZBBGUFURP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.39, ALogP 4.48, HBA 4, HBD 2, PSA 84.22, QED 0.59
Compound (SMILES): COc1cc(C(=O)N2CCN(c3ccc(C)cc3C)CC2)cc(OC)c1OC
InChIKey: DUKVGVACMPFMCR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 384.48, ALogP 3.29, HBA 5, HBD 0, PSA 51.24, QED 0.79
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3c(cc2C#N)C(=O)CCC3)c1
InChIKey: DCOYJAHNTIMGED-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 478.98, ALogP 3.11, HBA 7, HBD 1, PSA 120.23, QED 0.63
Compound (SMILES): Cc1ccccc1N1CCN(C2CCCN(C(=O)c3noc4c3CCCC4)C2)CC1
InChIKey: XDFMDZGQYKLCOQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.55, ALogP 3.29, HBA 5, HBD 0, PSA 52.82, QED 0.78
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)cc1.Cl
InChIKey: WDZDGBNSPSQMNT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 431.54, ALogP 4.8, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): Cc1nnsc1SC(C)C(=O)O
InChIKey: JFZLTSZKHXCPCB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 204.28, ALogP 1.41, HBA 5, HBD 1, PSA 63.08, QED 0.75
Compound (SMILES): O=C(c1ccccc1NS(=O)(=O)c1ccc(F)cc1)N1CCCC1
InChIKey: PRSBEULKOIGSMW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.4, ALogP 2.86, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): O=C(CCN1CCCCC1c1cccnc1)NCc1ccccc1
InChIKey: HSOJWICESYHYSM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.44, ALogP 3.32, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): Cc1ccc(N(CC(O)CN(C)C)S(=O)(=O)c2ccccc2)cc1.Cl
InChIKey: PDMGPUIUTBWLHA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 348.47, ALogP 2.11, HBA 4, HBD 1, PSA 60.85, QED 0.83
Compound (SMILES): Cc1ccc(-c2nnc(N(C)C(=O)c3ccncc3)s2)cn1
InChIKey: FHCPDJZTULYJOP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.37, ALogP 2.58, HBA 6, HBD 0, PSA 71.87, QED 0.74
Compound (SMILES): Fc1cccc(NCc2cn3ccccc3n2)c1
InChIKey: GVMHVUWEQLFKAJ-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 241.27, ALogP 3.09, HBA 3, HBD 1, PSA 29.33, QED 0.76
Compound (SMILES): Cc1ccnc(NC(c2ccsc2)c2ccc3ccc(C)nc3c2O)c1
InChIKey: YTLGWADVUKISIA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.47, ALogP 5.22, HBA 5, HBD 2, PSA 58.04, QED 0.52
Compound (SMILES): CC1=C(Cl)C2=NS(=O)(=O)CCN2C=C1Cl
InChIKey: KMEXIKPMKHWFMT-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 267.14, ALogP 1.64, HBA 3, HBD 0, PSA 49.74, QED 0.67
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NCCc1ccccn1
InChIKey: HXCHPKVCNIAEPC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 305.83, ALogP 3.79, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3c4ccc(C)cc4C4CN(C)CCC43)cc2)cc1
InChIKey: GTPVVSLQHUGVDB-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 549.69, ALogP 4.43, HBA 6, HBD 0, PSA 79.39, QED 0.41
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)c1ccco1
InChIKey: HPPAPDPGFXUTLQ-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 270.12, ALogP 3.52, HBA 2, HBD 1, PSA 42.24, QED 0.93
Compound (SMILES): COc1ccc(-n2ncc3c(N4CCC(C)CC4)ncnc32)cc1
InChIKey: WKGBBISQZMLDOJ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 323.4, ALogP 3.06, HBA 6, HBD 0, PSA 56.07, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(OC(C)C)cc1
InChIKey: KEHQSVKKPGGFDW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.5, ALogP 4.51, HBA 7, HBD 1, PSA 81.41, QED 0.53
Compound (SMILES): CCCCc1ccc(NC(=O)COc2ccc(C(=O)Nc3ccccc3OCC)cc2)cc1
InChIKey: FLKLDMSOWVGRJX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.55, ALogP 5.7, HBA 4, HBD 2, PSA 76.66, QED 0.4
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1Br
InChIKey: NPTZSEVMQXDFAA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.15, ALogP 3.07, HBA 5, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): O=C(NCC1CCCO1)c1cc(-c2ccc(F)cc2)no1
InChIKey: RKEUOVRLWNZDAG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.29, ALogP 2.39, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): Cc1ccc(CN2CCN(Cc3cccn3-c3nccs3)CC2CCO)cc1
InChIKey: ZPLZCDCUJLVZAX-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 396.56, ALogP 3.31, HBA 6, HBD 1, PSA 44.53, QED 0.67
Compound (SMILES): Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)C1(C)CC(=O)N=C2C=CC=CN21
InChIKey: MVYXOCUPLWEESU-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 420.51, ALogP 2.86, HBA 4, HBD 1, PSA 82.08, QED 0.79
Compound (SMILES): O=C1CC(N2CCN(c3ccccc3Cl)CC2)C(=O)N1c1cccc(F)c1
InChIKey: KWWYLBZSERMXHT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.84, ALogP 2.93, HBA 4, HBD 0, PSA 43.86, QED 0.76