lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccccc1)c1ccc(OCCn2cnc3ccccc3c2=O)cc1
InChIKey: QEKZNMFPJJLESB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.41, ALogP 3.71, HBA 5, HBD 0, PSA 61.19, QED 0.49
Compound (SMILES): O=C(CSc1nnc(C23CC4CC(CC(C4)C2)C3)o1)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: UWHUPCOSBDHXIN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.04, ALogP 4.76, HBA 7, HBD 1, PSA 80.49, QED 0.59
Compound (SMILES): COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccc(C)c(C)c3)N3CCC[C@@]23C1=O
InChIKey: CFCGEYSSNHFDPN-HWBMXIPRSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 390.53, ALogP 4.25, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3ccccc3)on2)n(-c2ccccc2)n1
InChIKey: ANJOIWRLBINDGZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.37, ALogP 4.09, HBA 5, HBD 1, PSA 72.95, QED 0.61
Compound (SMILES): O=C(c1ccc(F)cc1)c1cn(Cc2ccc(F)cc2)c2cc3c(cc2c1=O)OCCO3
InChIKey: CICLIYILJWEQET-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 433.41, ALogP 4.33, HBA 5, HBD 0, PSA 57.53, QED 0.45
Compound (SMILES): Cc1ccccc1N1Cc2ccccc2C1
InChIKey: LZYOXONVZCNYGR-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 209.29, ALogP 3.52, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CCN1CCN(Cc2c(O)ccc3c(C)c(-c4ccc(OC)cc4)c(=O)oc23)CC1
InChIKey: SDDZKBFECNYQTH-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 408.5, ALogP 3.62, HBA 6, HBD 1, PSA 66.15, QED 0.65
Compound (SMILES): COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(OC(F)(F)F)cc3)=C2)cc1
InChIKey: TUFJRVUXKITINP-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 455.41, ALogP 3.1, HBA 5, HBD 1, PSA 97.3, QED 0.75
Compound (SMILES): CCCOP(=O)(OCCC)C(NC(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccc1
InChIKey: KFOIZAWOWBSQPV-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 465.48, ALogP 5.19, HBA 7, HBD 1, PSA 92.32, QED 0.41
Compound (SMILES): CC(C)C(=O)Nc1c(-c2cccs2)c(=O)c2ccccc2n1C
InChIKey: SSZUXSUXHQNEHY-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 326.42, ALogP 3.86, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccn3)C2=O)cc(OC)c1OC
InChIKey: XMWLPIOEGQCDCV-VBKFSLOCSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.55, ALogP 3.34, HBA 8, HBD 1, PSA 89.99, QED 0.47
Compound (SMILES): O=C1CCCc2[nH]c(=O)c(-c3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc21
InChIKey: GEIFUGUDRGMOME-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 367.39, ALogP 3.59, HBA 6, HBD 1, PSA 105.96, QED 0.56
Compound (SMILES): CCOC(=O)Cn1cc(C(=O)C2CC2)c2ccccc21
InChIKey: JLVKOYSKAUUDHY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 271.32, ALogP 2.8, HBA 4, HBD 0, PSA 48.3, QED 0.62
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)CC2CCOCC2)cc1C
InChIKey: TWTAVPIZSKRVFS-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 403.52, ALogP 1.58, HBA 5, HBD 1, PSA 71.11, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(CCC(=O)NCc2ccccn2)cc(C(C)(C)C)c1O
InChIKey: DNVYELFRSYJSSB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.52, ALogP 4.63, HBA 3, HBD 2, PSA 62.22, QED 0.81
Compound (SMILES): CCOC(=O)c1cc(C)n(CCc2ccccc2)c1C
InChIKey: GTCXPJMNEVMKOO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.36, ALogP 3.52, HBA 3, HBD 0, PSA 31.23, QED 0.78
Compound (SMILES): CC(=O)Nc1ccccc1Sc1ccc2c3c(cccc13)C(=O)N(c1ccc(C)cc1)C2=O
InChIKey: IPCRUEQPMDNBMA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 452.54, ALogP 6.06, HBA 4, HBD 1, PSA 66.48, QED 0.38
Compound (SMILES): COc1cccc(NC(=O)Nc2nc(SC)ns2)c1
InChIKey: GWDBXOFWUUWCRN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.38, ALogP 2.91, HBA 6, HBD 2, PSA 76.14, QED 0.85
Compound (SMILES): Cc1ccc(-n2nnnc2SCn2nnc3ccccc3c2=O)c(C)c1
InChIKey: GGGABHNGOJPZKD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.42, ALogP 2.13, HBA 9, HBD 0, PSA 91.38, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1ccc(F)cc1
InChIKey: MMDYBUVBWUJZLT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 5.42, HBA 4, HBD 1, PSA 59.06, QED 0.48
Compound (SMILES): Cc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(C)n1C(C)C
InChIKey: DQGLNLRLLSVKMR-GZTJUZNOSA-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 323.4, ALogP 3.78, HBA 3, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): Cc1ccc(C2=NN(S(C)(=O)=O)C(c3ccc4c(c3)OCO4)C2)cc1
InChIKey: NCISHZUBYKBAOU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.42, ALogP 2.83, HBA 5, HBD 0, PSA 68.2, QED 0.85
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCc1ccncc1)Cc1ccc(Cl)cc1
InChIKey: QZYGFPXRYNFRMF-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 367.86, ALogP 1.81, HBA 4, HBD 1, PSA 79.37, QED 0.81
Compound (SMILES): O=C(NCc1ccncc1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: PNQHXWOGFHVZAP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 427.45, ALogP 2.82, HBA 4, HBD 1, PSA 79.37, QED 0.8
Compound (SMILES): O=S(=O)(NCc1ccc(F)cc1)c1ccc2[nH]c3c(c2c1)CCCCC3
InChIKey: FBEGPCNCPFPCQX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.47, ALogP 4.05, HBA 2, HBD 2, PSA 61.96, QED 0.68
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1
InChIKey: KVOIKXQTEJKPAY-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 290.36, ALogP 2.33, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(CCC(=O)NC3CCCC3)C2=O)cc(OC)c1OC
InChIKey: SQBLLJAHXHZBKB-ATVHPVEESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 450.58, ALogP 3.36, HBA 7, HBD 1, PSA 77.1, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)ccc1Br
InChIKey: VIAYIOGTVIOEIK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.32, ALogP 5.56, HBA 1, HBD 2, PSA 48.13, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1
InChIKey: XLICKNCKSZNINK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5140 nM (pChEMBL 5.289000034332275)
Descriptors: MW 463.99, ALogP 3.6, HBA 5, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): Cc1ccc(CN2CCN(Cc3ccccc3-c3ccco3)CC2CCO)o1
InChIKey: YGCIICQNESNBAB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.49, ALogP 3.92, HBA 5, HBD 1, PSA 52.99, QED 0.67
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccccc2)sc2c1CC(C)(C)OC2
InChIKey: PXHLZYATKNRUBI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 345.42, ALogP 3.64, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): Nc1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: TXZJXBGDLONQGP-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 182.13, ALogP 0.91, HBA 5, HBD 1, PSA 87.62, QED 0.4
Compound (SMILES): COc1cccc(C2=NOC(C(=O)NCc3ccco3)C2)c1
InChIKey: QXCRACTZJHLBAA-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 300.31, ALogP 2.1, HBA 5, HBD 1, PSA 73.06, QED 0.92
Compound (SMILES): CCN(C(=O)c1noc2c1COc1ccc(C)cc1-2)c1cccc(C)c1
InChIKey: JFFOKZNUZSMKAU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 348.4, ALogP 4.52, HBA 4, HBD 0, PSA 55.57, QED 0.7
Compound (SMILES): Cc1cc(C)c2nc(O)c(CN(Cc3ccco3)C(=O)C3CCCO3)cc2c1
InChIKey: OEEDBHZQBUJUTR-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 380.44, ALogP 3.86, HBA 5, HBD 1, PSA 75.8, QED 0.73
Compound (SMILES): N#CC1=C(N)NC(SCC(=O)c2ccc(Br)cc2)=C(C#N)C12CCCCC2
InChIKey: LNGPKGVQSMWPND-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 443.37, ALogP 4.35, HBA 6, HBD 2, PSA 102.7, QED 0.67
Compound (SMILES): Cc1cc2nccc(-c3ccc(Cl)cc3Cl)n2n1
InChIKey: ZPBUZOUWEAXOGZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 278.14, ALogP 4.01, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): CC1CCc2c(sc(NC(=O)COC(=O)C3CCCO3)c2C#N)C1
InChIKey: QZXQVRLOCPOAQL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.42, ALogP 2.41, HBA 6, HBD 1, PSA 88.42, QED 0.84
Compound (SMILES): CCCCCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc(OC)c(OC)c2)c2ccccc2S1(=O)=O
InChIKey: RYWFNMJDJCKPSI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 534.63, ALogP 4.88, HBA 6, HBD 1, PSA 102.01, QED 0.29
Compound (SMILES): CN=C(S)SCCOc1ccccc1
InChIKey: QNSQVNLKRRVQPK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 227.35, ALogP 2.71, HBA 3, HBD 1, PSA 21.59, QED 0.37
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)NC2CCS(=O)(=O)C2)c(C)c1
InChIKey: VMFDCXFCVWBBCJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.48, ALogP 0.67, HBA 8, HBD 1, PSA 106.84, QED 0.76
Compound (SMILES): O=C1NC(=S)N(C2CC2)C(=O)/C1=C/Nc1ccc2c(c1)OCO2
InChIKey: JOMMASUXUYHPOR-UXBLZVDNSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 331.35, ALogP 1.12, HBA 6, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): COc1cc(OC)c(NC(S)=Nc2cccc(C)c2)cc1Cl
InChIKey: QMDJIJUFLGJONY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.84, ALogP 4.7, HBA 3, HBD 2, PSA 42.85, QED 0.48
Compound (SMILES): COCCN1CCn2c(nc3cc(NS(C)(=O)=O)ccc32)C1
InChIKey: AGJZBDMPURJFQI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 324.41, ALogP 0.87, HBA 6, HBD 1, PSA 76.46, QED 0.88
Compound (SMILES): Clc1ccc2[nH]c(SCc3nnc(-c4ccccc4)o3)nc2c1
InChIKey: LJZDDVXSINJGQT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.81, ALogP 4.56, HBA 5, HBD 1, PSA 67.6, QED 0.55
Compound (SMILES): CCOc1cc(/C=C2\SC(=N)N(c3nccs3)C2=O)ccc1OCCN1CCOCC1
InChIKey: WHLGNMPSQJSTAT-KRCVYAJPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.58, ALogP 3.31, HBA 9, HBD 1, PSA 87.98, QED 0.6
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: FEYULAKGDCUMBJ-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 451.57, ALogP 4.39, HBA 5, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccc(-c2csc(CCn3nc(C)cc3C)n2)cc1
InChIKey: JEFKGPGWVUONSR-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 313.43, ALogP 3.87, HBA 5, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): Cc1ccc(CC(C(=O)O)C(C)C(=O)Nc2ccc(F)cc2)cc1
InChIKey: VZVZQCSDNMAZDA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.37, ALogP 3.65, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Cc1nc2sccn2c(=O)c1S(=O)(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: RCRDPOLWMNJQGD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 406.49, ALogP 1.7, HBA 8, HBD 1, PSA 93.01, QED 0.71
Compound (SMILES): COCCNC(=O)c1ccc2nc(Cc3ccc(OC)c(OC)c3)oc2c1
InChIKey: ZIHWPBJITUMWLA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.41, ALogP 2.81, HBA 6, HBD 1, PSA 82.82, QED 0.61
Compound (SMILES): O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2cccc(COc3ccccc3)c2)c1
InChIKey: NPALJSLZAOJSKJ-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 440.91, ALogP 4.74, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): OC(CSc1ccccc1Cl)CN1CCN(c2ccccc2F)CC1
InChIKey: AJYMPTJHOJJOAX-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 380.92, ALogP 3.75, HBA 4, HBD 1, PSA 26.71, QED 0.77
Compound (SMILES): OCCCCC#Cc1c(-c2ccsc2)sc2ccccc12
InChIKey: HBIMGMZGWDSELX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.46, ALogP 5.14, HBA 3, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): CCOc1ccc(Cl)cc1C1CC(=O)Nc2cc(OC)c(OC)c(OC)c21
InChIKey: MGGKNWNKHZORGA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 391.85, ALogP 4.24, HBA 5, HBD 1, PSA 66.02, QED 0.8
Compound (SMILES): COc1cccc(C(=O)NCCS(=O)(=O)N2CC(C)CC(C)C2)c1
InChIKey: DNVVLGXFGUVSFH-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 354.47, ALogP 1.73, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): O=C(NCc1ccccc1)C1CC(=O)N(C2CCCCCC2)C1
InChIKey: AGKVVDXWBHXMMZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 314.43, ALogP 2.87, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)NC3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: XVFHKYJTPCOZBS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.51, ALogP 3.46, HBA 6, HBD 1, PSA 80.49, QED 0.6
Compound (SMILES): Cc1[nH]c2ccc(C(=O)NCCc3ccccc3Cl)cc2c1C
InChIKey: SZUUKISIVKAYJN-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 326.83, ALogP 4.41, HBA 1, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N\O[C@@H](C)c2cn([C@H](CO)Cc3ccccc3)nn2)cc1
InChIKey: MEYKUISUMFVVRJ-AQZCUSQRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 654.76, ALogP 5.98, HBA 11, HBD 1, PSA 126.52, QED 0.07
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(C(=O)Cc1ccsc1)c1ccc(F)cc1
InChIKey: LCDTZVWYGFPOLV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 468.57, ALogP 5.79, HBA 3, HBD 1, PSA 49.41, QED 0.48
Compound (SMILES): O=C(c1ccccc1)N1CCn2c(nc3ccccc32)C1
InChIKey: GMNKSULOTPEBSC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.33, ALogP 2.69, HBA 3, HBD 0, PSA 38.13, QED 0.69
Compound (SMILES): Cn1ccnc1SCC(=O)c1ccc(OC(F)F)cc1
InChIKey: WDWAZMOJLVSTHF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.31, ALogP 3, HBA 5, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(CC2CC=CCC2)CC1
InChIKey: ZONZVGRQOSCENA-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 298.43, ALogP 2.73, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C(c1cc(=O)c2ccccc2o1)N1CCCc2ccccc21
InChIKey: HNJRSNVHGFAAFV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.33, ALogP 3.39, HBA 3, HBD 0, PSA 50.52, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2nnn(-c3cccc(C(F)(F)F)c3)c2N)cc1
InChIKey: AEBAHDBJCVXPAV-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 361.33, ALogP 3.43, HBA 5, HBD 2, PSA 85.83, QED 0.75
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)o1)Nc1ccccc1F
InChIKey: OABLYVPGXRUUBE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.36, ALogP 3.61, HBA 5, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): CCOC(=O)N1CCN(c2nc(C)c3c(n2)CCCC3=O)CC1
InChIKey: HJYKYJVPULTGEE-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 318.38, ALogP 1.58, HBA 6, HBD 0, PSA 75.63, QED 0.82
Compound (SMILES): O=c1oc2ccccc2c(N2CCOCC2)c1[N+](=O)[O-]
InChIKey: PYOMMFZCTIFHMA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 276.25, ALogP 1.54, HBA 6, HBD 0, PSA 85.82, QED 0.47
Compound (SMILES): NC(=O)c1c(NC(=O)CN2CCCC2)sc2c1CCCC2
InChIKey: RAQMQURPSVUEQI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.42, ALogP 1.76, HBA 4, HBD 2, PSA 75.43, QED 0.89
Compound (SMILES): Cc1cc(=O)oc2c(C(=O)/C=C\c3cccs3)c(O)ccc12
InChIKey: NDWMEOJLAQPTTF-XQRVVYSFSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 312.35, ALogP 3.76, HBA 5, HBD 1, PSA 67.51, QED 0.45
Compound (SMILES): Cc1ccccc1-n1c(SCC(=O)Nc2ccc(Cl)cc2F)nnc1-c1cc2occc2n1C
InChIKey: WEFYAQZAQODUJD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 495.97, ALogP 5.85, HBA 7, HBD 1, PSA 77.88, QED 0.3
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc1N
InChIKey: PVUXQWTVOQMCRC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 417.49, ALogP 1.8, HBA 9, HBD 2, PSA 119.67, QED 0.39
Compound (SMILES): COc1ccccc1CCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: ODXCWFOKLBJQNP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 462.52, ALogP 1.83, HBA 7, HBD 1, PSA 111.24, QED 0.57
Compound (SMILES): CCOC(=O)C(CCCP(=O)(c1ccccc1)c1ccccc1)(NC(C)=O)C(=O)OCC
InChIKey: FZNJAADYVWABRA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.48, ALogP 2.78, HBA 6, HBD 1, PSA 98.77, QED 0.32
Compound (SMILES): CC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: NMDMYKMTJOZMEE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 252.28, ALogP 2.35, HBA 4, HBD 1, PSA 59.29, QED 0.76
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2cc(-c3ccccc3)sc2n1
InChIKey: RYIOABQQQQKPKS-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 324.45, ALogP 3.42, HBA 5, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): CCc1nn(CC(=O)NCc2ccccc2Cl)c(=O)c2cccn12
InChIKey: NNMCTWVXYHSUPA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.8, ALogP 2.03, HBA 5, HBD 1, PSA 68.4, QED 0.77
Compound (SMILES): COc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)N(C(C)C)C(C)C)cc1OC
InChIKey: LXSYZZFQRBBJQK-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 472.54, ALogP 3.52, HBA 7, HBD 1, PSA 103.4, QED 0.5
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)N3CCCCC3)o2)c1
InChIKey: PHOSZOCUNSUZBA-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 347.44, ALogP 3.06, HBA 6, HBD 0, PSA 68.46, QED 0.75
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccc(O)cc1C(=O)O
InChIKey: QAWMLOXTYFEGIH-GZTJUZNOSA-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 442.52, ALogP 3.71, HBA 6, HBD 3, PSA 106.94, QED 0.34
Compound (SMILES): COC(=O)[C@H]1C[C@H]1[C@@H](NC(=O)c1ccc[nH]1)c1ccccc1
InChIKey: QFDNQKXAKOYXLV-IPYPFGDCSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.34, ALogP 2.29, HBA 3, HBD 2, PSA 71.19, QED 0.83
Compound (SMILES): Cc1cc(-c2nnc(S)n2-c2ccc(F)cc2)nn1C
InChIKey: ABBWKGNEUWFUQP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.34, ALogP 2.4, HBA 6, HBD 1, PSA 48.53, QED 0.74
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cccc2c(Cl)cccc12
InChIKey: ULLZYOFYSRQZEE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.84, ALogP 5.62, HBA 4, HBD 1, PSA 59.81, QED 0.42
Compound (SMILES): O=c1c(N2CCN(c3cccc(Cl)c3)CC2)csc2ccccc12
InChIKey: BAIFBVQQSZRNOQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.88, ALogP 4.24, HBA 4, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1C(=O)c1ccccc1
InChIKey: HPMDQAVCKDVNIZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.74, ALogP 4.7, HBA 3, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): COc1cc2cc(C(=O)N3CCc4ccccc4C3)[nH]c2cc1OC
InChIKey: FUUAYDWOKHJATQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.39, ALogP 3.38, HBA 3, HBD 1, PSA 54.56, QED 0.8
Compound (SMILES): N#Cc1c(N2CCOCC2)nsc1-c1ccccc1
InChIKey: GSZYTDUQUASKJE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 271.35, ALogP 2.52, HBA 5, HBD 0, PSA 49.15, QED 0.84
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: VLPQKDAICURDNF-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 403.94, ALogP 4.11, HBA 4, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): O=C(c1ccccc1)N1N=C(c2cccs2)CC1c1ccccc1O
InChIKey: MXARHCNPZVFDSB-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 348.43, ALogP 4.45, HBA 4, HBD 1, PSA 52.9, QED 0.76