lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)NC2=NCCS2)oc2ccccc12
InChIKey: TXQDHEIXMMNOAS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 260.32, ALogP 2.57, HBA 4, HBD 1, PSA 54.6, QED 0.86
Compound (SMILES): O=C(/C=C/c1cn(CC(O)CN2CCCCCC2)c2ccccc12)c1ccccc1
InChIKey: ISHIIOXYAYRKQF-CCEZHUSRSA-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 402.54, ALogP 4.77, HBA 4, HBD 1, PSA 45.47, QED 0.46
Compound (SMILES): N#CC1=C(N)Nc2nc3ccccc3n2C1c1ccc(Cl)cc1
InChIKey: PKSICNCDUOITAL-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 321.77, ALogP 3.4, HBA 5, HBD 2, PSA 79.66, QED 0.72
Compound (SMILES): Cc1nc(C)c(-c2ccc(SCc3ccccc3F)nn2)s1
InChIKey: GLLCDGFKTKAHBI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 331.44, ALogP 4.65, HBA 5, HBD 0, PSA 38.67, QED 0.65
Compound (SMILES): CC(=O)c1cc(-c2ccccc2)n(CC(=O)NC2CCCCC2)c1C
InChIKey: BPANUONLBCBVKR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 338.45, ALogP 4.12, HBA 3, HBD 1, PSA 51.1, QED 0.83
Compound (SMILES): O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(F)c(F)c3)c21
InChIKey: QAVQAMKPPPJUMK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.3, ALogP 3.83, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): COc1ccc(C2=NN(C(=O)CN3CCOCC3)C(c3nc4ccccc4[nH]3)C2)cc1
InChIKey: SMNBPDOERUHGEL-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 419.49, ALogP 2.58, HBA 6, HBD 1, PSA 83.05, QED 0.69
Compound (SMILES): O=C1NC(=O)C(=NNc2ccc([N+](=O)[O-])cc2)C(=O)N1
InChIKey: JPJTXLMEYXEHES-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 277.2, ALogP -0.27, HBA 7, HBD 3, PSA 142.8, QED 0.51
Compound (SMILES): COc1ccc(OC)c(C2NC(=O)NC(C)=C2C(=O)OC2CCCCC2)c1
InChIKey: DYARXUSDXAWXPJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 374.44, ALogP 3.21, HBA 5, HBD 2, PSA 85.89, QED 0.77
Compound (SMILES): Cc1ccccc1NC(S)=NNC(=O)c1csc2c1CCC(C)C2
InChIKey: WYGLDQSIGUKXSP-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 < 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 359.52, ALogP 4.22, HBA 3, HBD 3, PSA 53.49, QED 0.33
Compound (SMILES): C=CC[n+]1c(C)csc1Nc1ccc(C(=O)O)cc1.[Br-]
InChIKey: GWBYDMSOYDTCTI-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 275.35, ALogP 2.97, HBA 3, HBD 2, PSA 53.21, QED 0.65
Compound (SMILES): COc1ccc(CN(C)CC(=O)N2CCc3ccccc3C2)cc1
InChIKey: DKUBBFRXGFQXFP-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 324.42, ALogP 2.71, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): COc1ccc(C(=O)NCCc2csc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: XOFYUFGNERPKOL-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 372.88, ALogP 4.44, HBA 4, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): CC(Sc1nc(NCc2ccccc2)nc(N(C)C)n1)C(=O)Nc1ccccc1
InChIKey: XCLLLKLWRRBCEG-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 408.53, ALogP 3.67, HBA 7, HBD 2, PSA 83.04, QED 0.55
Compound (SMILES): CC(=O)c1ccc2noc(-c3cccc(C)c3)c2c1
InChIKey: ZLHMKRNGPZHAOX-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 251.28, ALogP 4.01, HBA 3, HBD 0, PSA 43.1, QED 0.65
Compound (SMILES): Cc1nn(C(C)(C)C)c(OC(=O)c2cccs2)c1S(=O)(=O)c1ccccc1
InChIKey: PZGCKLOJJASBEA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.51, ALogP 4.06, HBA 7, HBD 0, PSA 78.26, QED 0.61
Compound (SMILES): Cc1ccccc1NC(=O)C1c2ccccc2Oc2ccccc21
InChIKey: JKFAMTPOFUYCDT-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 315.37, ALogP 4.87, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): CCOC(=O)C(=Cc1ccccc1)C(=O)OCC
InChIKey: VUWPIBNKJSEYIN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.28, ALogP 2.2, HBA 4, HBD 0, PSA 52.6, QED 0.35
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(C)=O)c1C
InChIKey: ZCNAULQFSXEJTD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 209.24, ALogP 2.01, HBA 3, HBD 1, PSA 59.16, QED 0.61
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)N(CCO)Cc1ccccc1)OCC(=O)N2
InChIKey: ANNXSRRRUFQJNU-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 376.43, ALogP 1.51, HBA 5, HBD 2, PSA 95.94, QED 0.8
Compound (SMILES): COC(=O)c1cc(C)nc(Sc2ccccc2N)n1
InChIKey: QAUJLCZVDJWYBL-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 275.33, ALogP 2.31, HBA 6, HBD 1, PSA 78.1, QED 0.53
Compound (SMILES): COc1cccc(CNCCSc2nnnn2C)c1OCc1ccc(Cl)cc1Cl
InChIKey: PVLAYILHXSAUPN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.38, ALogP 3.99, HBA 8, HBD 1, PSA 74.09, QED 0.37
Compound (SMILES): O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(F)cc1)NCc1ccc(F)cc1
InChIKey: CBGZBSHGTZJTGR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 476.51, ALogP 4.55, HBA 5, HBD 2, PSA 79.78, QED 0.28
Compound (SMILES): COc1ccc(OC)c(C2CC(c3c(O)nc4ccc(Cl)cc4c3-c3ccccc3)=NN2S(C)(=O)=O)c1
InChIKey: XQUUEDZHVNSTCV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 538.03, ALogP 5.39, HBA 7, HBD 1, PSA 101.32, QED 0.35
Compound (SMILES): O=C(C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(c2ccccc2)CC1
InChIKey: ZICGCNZDPNILAU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.47, ALogP 2.16, HBA 5, HBD 0, PSA 62.32, QED 0.78
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)Nc1ccc(C(N)=O)cc1
InChIKey: XRIARKLYVYHBHC-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 = 10 nM (pChEMBL 8)
Descriptors: MW 303.75, ALogP 3.39, HBA 2, HBD 3, PSA 84.22, QED 0.81
Compound (SMILES): CN(C)c1nc(-c2ccccc2)ncc1S(=O)(=O)c1ccccc1
InChIKey: DTWXHGYNVUCCSA-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 339.42, ALogP 3.04, HBA 5, HBD 0, PSA 63.16, QED 0.73
Compound (SMILES): Cc1ccc2nc(NC(=O)COC(=O)c3ccco3)sc2c1
InChIKey: LTYJZKVRVKNLKU-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 316.34, ALogP 2.99, HBA 6, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): CN(C)c1ccc(NC(=O)CSc2n[nH]c(-c3ccco3)n2)cc1
InChIKey: GJEVGXLHIGZEJB-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 343.41, ALogP 2.86, HBA 6, HBD 2, PSA 87.05, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2noc3c2CCC3)cc1C
InChIKey: PSXXAJCPMIFXQG-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 256.3, ALogP 3.03, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): CCOc1ncccc1C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: IVTRAFIWZPAORP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 421.48, ALogP 1.76, HBA 7, HBD 1, PSA 107.06, QED 0.73
Compound (SMILES): COCCCNC(CC(=O)Nc1ccc(OC)cc1OC)C(=O)O
InChIKey: KYSVTBOALDOMFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.38, ALogP 1.11, HBA 6, HBD 3, PSA 106.12, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1S(=O)(=O)N1CCCCC1
InChIKey: ONMIHPNJBIOSQF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 451.46, ALogP 2.47, HBA 8, HBD 1, PSA 149.06, QED 0.38
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCN3CCOCC3)no2)cc1OC
InChIKey: CVGWINRAEGZCQC-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 361.4, ALogP 1.42, HBA 7, HBD 1, PSA 86.06, QED 0.8
Compound (SMILES): Fc1ccc(COc2cccc3cccnc23)cc1
InChIKey: JAAIESMICFNIBV-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 253.28, ALogP 3.95, HBA 2, HBD 0, PSA 22.12, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCSC2c2ccc(Cl)cc2)cc1
InChIKey: OKYLPGGTLCEBKE-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 396.92, ALogP 3.73, HBA 4, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1
InChIKey: PLLLNFLFRJFHJW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 452.55, ALogP 4.95, HBA 3, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccc(OC)cc1OC)c(=O)n2Cc1cc(C)ccc1C
InChIKey: HFVMJOIQCJMRJC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 535.67, ALogP 4.69, HBA 8, HBD 0, PSA 82.77, QED 0.33
Compound (SMILES): CCCCOC(=O)n1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: NQUPVPHSIRRVMC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.44, ALogP 2.55, HBA 7, HBD 0, PSA 98.82, QED 0.74
Compound (SMILES): CC(C)N1C(=O)/C(=C/c2c[nH]nc2-c2ccccc2)SC1=S
InChIKey: DLPVSEABAWKYJX-JYRVWZFOSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.45, ALogP 3.69, HBA 4, HBD 1, PSA 48.99, QED 0.69
Compound (SMILES): Cl.c1ccc2c(c1)oc1c(Nc3ccc4c(c3)OCCO4)ncnc12
InChIKey: JDBNSLDWJWJVSZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.32, ALogP 3.89, HBA 6, HBD 1, PSA 69.41, QED 0.6
Compound (SMILES): CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCC1CCCO1)c1ccc2ncccc2c1
InChIKey: KFNBCXQKWCDMIF-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 574.66, ALogP 3.45, HBA 9, HBD 3, PSA 162.76, QED 0.26
Compound (SMILES): CC(=O)N1N=C(c2ccc3ccccc3c2)OC12CCCC2
InChIKey: APYHFBAFQUJBOJ-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 294.35, ALogP 3.65, HBA 3, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1Cc1ccc(OC)cc1
InChIKey: REEXVPIVQWLERM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 423.51, ALogP 4.26, HBA 6, HBD 0, PSA 72.91, QED 0.46
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)C2c2ccco2)cc1
InChIKey: HZWLCERKQSGFRA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 424.48, ALogP 4.53, HBA 7, HBD 1, PSA 92.87, QED 0.58
Compound (SMILES): O=C(Nc1cccc(Cl)c1)NC1(C(=O)NCc2cccs2)CCCCC1
InChIKey: BFDCKFJONZWAHX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 391.92, ALogP 4.54, HBA 3, HBD 3, PSA 70.23, QED 0.7
Compound (SMILES): COCCNCCCCSc1ccc(Cl)cc1
InChIKey: ZNGHYOJDCQAVFL-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 273.83, ALogP 3.45, HBA 3, HBD 1, PSA 21.26, QED 0.55
Compound (SMILES): CC(C)c1ccc(Nc2ncccc2C(=O)O)cc1
InChIKey: DCLXMHUTJZKNCY-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 256.31, ALogP 3.65, HBA 3, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): Cc1noc(C)c1CSc1nc2sc3c(c2c(=O)n1C)CCCC3
InChIKey: PFSVSDCQQMVBKB-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 361.49, ALogP 3.77, HBA 7, HBD 0, PSA 60.92, QED 0.52
Compound (SMILES): Cc1nc(-c2nc(-c3c(C(=O)NNC(=O)c4ccc(Cl)cc4)noc3C)cs2)cs1
InChIKey: KMQYFMPYCQFSKO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 459.94, ALogP 4.27, HBA 8, HBD 2, PSA 110.01, QED 0.44
Compound (SMILES): Oc1cc2c(cc1CN1CCN(c3ccccc3F)CC1)OCO2
InChIKey: RVOCFMRPPYTCQT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.36, ALogP 2.58, HBA 5, HBD 1, PSA 45.17, QED 0.94
Compound (SMILES): Cc1c(C(=O)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2n1C
InChIKey: HBTDKZANSFYOCP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 399.47, ALogP 1.68, HBA 5, HBD 2, PSA 111.26, QED 0.49
Compound (SMILES): COc1ccc(CSc2nnc(C)s2)cc1F
InChIKey: HEGQMHYCIFNPEL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 270.35, ALogP 3.29, HBA 5, HBD 0, PSA 35.01, QED 0.8
Compound (SMILES): O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)Nc1c(Cl)cccc1Cl
InChIKey: FFEWWONGQAZICU-KRWDZBQOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.37, ALogP 4.58, HBA 5, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CNCc2cccs2)CC1.O=C(O)C(=O)O
InChIKey: YPHLJIRKPYNUGA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.41, ALogP 1.14, HBA 5, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): CC1=CC2(O)OCCN(CCO)C2=CC1=O
InChIKey: YXMHFHWBMRABDD-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 225.24, ALogP -0.59, HBA 5, HBD 2, PSA 70, QED 0.66
Compound (SMILES): COc1cccc(CN(C(=O)c2oc3cc(C)ccc3c2C)C2CCS(=O)(=O)C2)c1
InChIKey: SWKSEOVXBSPNQG-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 427.52, ALogP 3.89, HBA 5, HBD 0, PSA 76.82, QED 0.62
Compound (SMILES): Cc1cc(C)cc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(C)C3=O)c2C)c1
InChIKey: UEIQGLGPUCOYPS-LICLKQGHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 351.41, ALogP 2.8, HBA 4, HBD 1, PSA 71.41, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)CN2CCC(C)CC2)c1
InChIKey: UNWSRRCOLVZVBC-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 262.35, ALogP 2.37, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC(C)CNC(=O)CC(c1ccccc1)c1c(O)ccc2ccccc12
InChIKey: AGSRGDSSSTYNSQ-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 347.46, ALogP 4.84, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): Cc1c(CCC(=O)N[C@@H](C)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIKey: LVDVELPSMYNOFP-LBPRGKRZSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 397.43, ALogP 3.25, HBA 5, HBD 2, PSA 109.75, QED 0.64
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1
InChIKey: KELQDTDETJCWCH-ZDUSSCGKSA-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 406.51, ALogP 4, HBA 7, HBD 2, PSA 106.35, QED 0.7
Compound (SMILES): CNP1(NC)=NC(C(F)(F)F)=NC(C(F)(F)F)=N1
InChIKey: UJRISZMDRIFQMH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 295.13, ALogP 2.31, HBA 5, HBD 2, PSA 61.14, QED 0.61
Compound (SMILES): Clc1cccc(Cl)c1Cn1cc(Br)cn1
InChIKey: ZJOPOPNUYISZPN-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 305.99, ALogP 4, HBA 2, HBD 0, PSA 17.82, QED 0.82
Compound (SMILES): COc1ccc(N2CCN(c3ccc(C(N)=O)cc3[N+](=O)[O-])CC2)cc1
InChIKey: ZFFGWAUWOWPCBZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 356.38, ALogP 2.03, HBA 6, HBD 1, PSA 101.94, QED 0.65
Compound (SMILES): CC(=O)N=Nc1[nH]c(N)c2ccccc12
InChIKey: BWCZULKQDWRIKN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 202.22, ALogP 2.38, HBA 3, HBD 2, PSA 83.6, QED 0.7
Compound (SMILES): O=C(CCNC(=O)Cn1cnc2ccccc2c1=O)NCCC1=CCCCC1
InChIKey: JNDNFIKLTXLNOO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.46, ALogP 1.91, HBA 5, HBD 2, PSA 93.09, QED 0.68
Compound (SMILES): Cc1ccc(N2CCN(CC(O)COC3CCCCC3)CC2)cc1
InChIKey: UXUFAUJVKULPJG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 332.49, ALogP 2.83, HBA 4, HBD 1, PSA 35.94, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(Br)o1
InChIKey: NHCOEADUQSJZRB-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 405.2, ALogP 4.15, HBA 5, HBD 2, PSA 93.71, QED 0.67
Compound (SMILES): Cc1cc(C(=O)N(C)C)sc1-c1ccccc1
InChIKey: IEFVJIRGOQHYME-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 245.35, ALogP 3.43, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): O=S1(=O)c2ccccc2N(Cc2cccc(Cl)c2)c2ccccc21
InChIKey: WCSSLMYJENCAMG-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 355.85, ALogP 4.82, HBA 3, HBD 0, PSA 37.38, QED 0.66
Compound (SMILES): CCC(C(=O)NCCc1ccc(SC)cc1)n1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O
InChIKey: RIOVNSBSAPQKRA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.65, ALogP 4.54, HBA 7, HBD 1, PSA 81.81, QED 0.37
Compound (SMILES): CSc1ccc(CCNC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)cc1
InChIKey: PPDNDUPXDZINNN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.62, ALogP 4.95, HBA 5, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): CCN(CC)C(=O)Cn1nnc2sc(-c3ccccc3)cc2c1=O
InChIKey: PFVOMKIKSVOCFA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.42, ALogP 2.39, HBA 6, HBD 0, PSA 68.09, QED 0.71
Compound (SMILES): COC(=O)c1ccc(C(/C=C/[C@@H](C)C(=O)NCCN2CCCC2)NC(=O)OCc2ccccc2)cc1
InChIKey: IMAYAYIEWCZMPI-YYVLWCRNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 493.6, ALogP 3.85, HBA 6, HBD 2, PSA 96.97, QED 0.36
Compound (SMILES): O=C1CCN(S(=O)(=O)c2ccccc2)CCN1CCOCc1cccc(F)c1
InChIKey: RPDVXHDPRLXNGS-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 406.48, ALogP 2.27, HBA 4, HBD 0, PSA 66.92, QED 0.66
Compound (SMILES): COC(C(=O)Nc1cccc(F)c1)c1ccccc1
InChIKey: YIFIRDNLFFATRW-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 259.28, ALogP 3.15, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(C(S)=NCc2ccco2)CC1
InChIKey: DANLIXDJQJMOCH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 433.48, ALogP 3.09, HBA 4, HBD 1, PSA 66.12, QED 0.46
Compound (SMILES): O=C1CCCC(=O)C1C1c2ccccc2CCN1C(=O)CCl
InChIKey: HJKHROXVFKTGOV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 319.79, ALogP 2.29, HBA 3, HBD 0, PSA 54.45, QED 0.62
Compound (SMILES): COc1ccccc1CNC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1ccccc1n2C
InChIKey: GKZCPZWORPNLBD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 452.51, ALogP 4.12, HBA 6, HBD 1, PSA 78.15, QED 0.44
Compound (SMILES): COc1cc(CNn2cnnc2)ccc1OCC(=O)NC1CCCCC1
InChIKey: YVLGDTYDTAZMEF-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 359.43, ALogP 1.86, HBA 7, HBD 2, PSA 90.3, QED 0.75
Compound (SMILES): CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)C(C)(C)C
InChIKey: SOFOWFMVIXSHAP-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 = 100 nM (pChEMBL 7)
Descriptors: MW 486.61, ALogP 4.38, HBA 6, HBD 2, PSA 113.77, QED 0.52
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(C(S)=Nc2ccc(Cl)cc2)CC1
InChIKey: XNAOOGKKFRWFSK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 380.95, ALogP 3.06, HBA 3, HBD 2, PSA 61.93, QED 0.48
Compound (SMILES): COC1(NS(=O)(=O)c2ccc(Br)cc2)C(C)=CC(=O)C=C1C
InChIKey: XHPOFHHVNHGCEB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 386.27, ALogP 2.55, HBA 4, HBD 1, PSA 72.47, QED 0.81
Compound (SMILES): COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(CN2CCCCC2)cc1
InChIKey: NPKDDVMQSKZDNJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.31, ALogP 5.24, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(F)c(F)c1
InChIKey: RXLYSKWBMDFPJL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.26, ALogP 3.62, HBA 2, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): CC(C)Cn1c2ccccc2c2cc(C(=O)O)ccc21
InChIKey: KCNXMVJALSOWKK-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 267.33, ALogP 4.15, HBA 2, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1nc[nH]n1
InChIKey: VKXAVGLOVYSXOH-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 236.66, ALogP 1.39, HBA 3, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): CCc1ccccc1NC(=O)NCc1ccc2c(c1)OCO2
InChIKey: ZOLYBNIYYBWSQD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.34, ALogP 3.3, HBA 3, HBD 2, PSA 59.59, QED 0.91
Compound (SMILES): CCOC(=O)C1(C)C=C(Nc2ccc(NC(C)=O)cc2)C(=O)N1c1ccc(NC(C)=O)cc1
InChIKey: USAWDJKSOTXEIP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.5, ALogP 3.27, HBA 6, HBD 3, PSA 116.84, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)nn1C
InChIKey: QUFNYKAUJAMCHA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.5, ALogP 2.66, HBA 8, HBD 2, PSA 128.62, QED 0.5
Compound (SMILES): COc1ccc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: HTEMDPJOFSWYHZ-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 403.5, ALogP 2.16, HBA 5, HBD 1, PSA 78.95, QED 0.8