lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2nnnc2S(=O)(=O)CC(=O)N2CCCCC2)cc1
InChIKey: PHXZKHFAYUVEHK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.42, ALogP 0.46, HBA 8, HBD 0, PSA 107.28, QED 0.76
Compound (SMILES): COc1ccc(C2C(C(=O)N3CCOCC3)CCC(=O)N2c2ccc(OC)cc2)cc1
InChIKey: DTTMAOYPNFJYRH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 424.5, ALogP 3.05, HBA 5, HBD 0, PSA 68.31, QED 0.74
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nnc(Cc3csc(N)n3)n2C)n1
InChIKey: SJHIOTBUHIJTRZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 453.58, ALogP 1.74, HBA 12, HBD 2, PSA 137.91, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: GQLSSUCDANVWMP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.4, ALogP 3.96, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): Cc1ccc2cccnc2c1NC(=S)NC(=O)c1ccccc1
InChIKey: ASNYRTGWBXIGFA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.41, ALogP 3.67, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): Fc1cccc(Cl)c1/C=C/c1cnc2ccccc2n1
InChIKey: CXHPHRDFVBQLLC-CMDGGOBGSA-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 284.72, ALogP 4.59, HBA 2, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): O=C(CSC1=NCCN1)NC1CCCCCC1
InChIKey: MINNXTQGIRDHAI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.39, ALogP 1.52, HBA 4, HBD 2, PSA 53.49, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)C2C3CCCC2C3Cl)cc1
InChIKey: DWFLDKKKMBGQST-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 284.81, ALogP 3.17, HBA 2, HBD 0, PSA 34.14, QED 0.78
Compound (SMILES): CN1C(=O)Cc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: BXRQGUUKYWNHJJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.46, ALogP 2.74, HBA 4, HBD 0, PSA 60.93, QED 0.74
Compound (SMILES): N#CCCN(CCC#N)C(=O)c1ccc(Cl)cc1
InChIKey: ZLBDPVOLPCUMQY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 261.71, ALogP 2.61, HBA 3, HBD 0, PSA 67.89, QED 0.82
Compound (SMILES): COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: JUGNLDZUHDZMFL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 447.38, ALogP 1.12, HBA 9, HBD 2, PSA 171.01, QED 0.22
Compound (SMILES): CC1CCCCN1C(=O)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1
InChIKey: ZIHAUZPDTWGAGA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.49, ALogP 5.08, HBA 4, HBD 0, PSA 50.5, QED 0.49
Compound (SMILES): Cc1cccc(OCC(=O)N=Nc2c(O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: QHQAUDPJHMOSMR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.32, ALogP 3.78, HBA 6, HBD 2, PSA 130.18, QED 0.41
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)c2ccncc2C1=O
InChIKey: LAXHUVCMSXQXOF-ZDUSSCGKSA-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 296.28, ALogP 1.37, HBA 4, HBD 1, PSA 87.57, QED 0.86
Compound (SMILES): CCCN(CCC)c1nc(N)c(C#N)c(CC#N)c1C#N
InChIKey: TVURVHGOPCCBDD-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.35, ALogP 2.1, HBA 6, HBD 1, PSA 113.52, QED 0.85
Compound (SMILES): O=c1c2ccccc2nc2n1C(CSc1ccccc1)CS2
InChIKey: NTXNITLXLFTHNT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.45, ALogP 3.84, HBA 5, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): CCN1C=Nc2cccc3cccc1c23
InChIKey: CQHQYCYSGAZQKE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 196.25, ALogP 3.34, HBA 2, HBD 0, PSA 15.6, QED 0.68
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Nc2ccc(OCC)cc2)c1
InChIKey: SRUJBYCQPLOBLN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.37, ALogP 3.91, HBA 4, HBD 2, PSA 76.66, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)c2sccc2SCc2cccc(C(F)(F)F)c2)cc1
InChIKey: AIHKWIXQHKFLRS-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 423.48, ALogP 6.32, HBA 4, HBD 1, PSA 38.33, QED 0.47
Compound (SMILES): CCCCC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2
InChIKey: PMRYXVLUXDPVDQ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 302.38, ALogP 4.46, HBA 3, HBD 0, PSA 27.05, QED 0.52
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2
InChIKey: WGCQDMHAOQGVQC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 540.5, ALogP 4.41, HBA 7, HBD 1, PSA 106.3, QED 0.34
Compound (SMILES): Cc1ccc(-c2nnc(Cc3ccc([N+](=O)[O-])cc3)o2)cc1
InChIKey: MFXGTRZMFOKFTL-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 295.3, ALogP 3.54, HBA 5, HBD 0, PSA 82.06, QED 0.54
Compound (SMILES): O=c1oc(/C=C/c2ccccc2)nc2sc3c(c12)CCC3
InChIKey: UFFDMEMFAQWZGC-MDZDMXLPSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 295.36, ALogP 3.91, HBA 4, HBD 0, PSA 43.1, QED 0.72
Compound (SMILES): Nc1c(NC(=O)CC[n+]2ccccc2)cccc1[N+](=O)[O-].[Cl-]
InChIKey: DJKZKWVDEXNIKP-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 287.3, ALogP 1.49, HBA 4, HBD 2, PSA 102.14, QED 0.38
Compound (SMILES): CCc1ccccc1NC(=O)c1cc(C2CC2)on1
InChIKey: UJRSOHZJXUAXOM-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 256.3, ALogP 3.37, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CCc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3cccnc3)c(C)o2)cc1
InChIKey: QSHWQFXJRWLRPX-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 397.5, ALogP 3.17, HBA 5, HBD 1, PSA 91.08, QED 0.59
Compound (SMILES): CC1=NN(CCC#N)C(=O)/C1=C/c1ccc(N(C)C)cc1
InChIKey: IQYYFCXHTHNHFW-RVDMUPIBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.35, ALogP 2.27, HBA 4, HBD 0, PSA 59.7, QED 0.8
Compound (SMILES): O=C(NN1CCOCC1)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: MOOJGRCVNJDTDP-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 412.29, ALogP 3.64, HBA 4, HBD 1, PSA 54.46, QED 0.71
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N2CCCCC2)cc1
InChIKey: YQMFTBGZOULHIX-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 495, ALogP 5.26, HBA 5, HBD 2, PSA 102.3, QED 0.49
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)O)cc1
InChIKey: FZZOXUGENAQGIJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 247.25, ALogP 2.57, HBA 4, HBD 1, PSA 72.56, QED 0.9
Compound (SMILES): CCCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIKey: JQFHVIXDOTUIRX-ULJHMMPZSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 440.5, ALogP 5.55, HBA 4, HBD 1, PSA 79.2, QED 0.47
Compound (SMILES): Cc1ccc(OCCCCN2CCC(C)CC2)c(Br)c1.O=C(O)C(=O)O
InChIKey: ZROYNYTZSMPKPZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.31, ALogP 4.65, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): O=C1C(=C(c2ccccc2)c2ccccc2)Nc2ccccc21
InChIKey: WRQDZGDJROQHKJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.36, ALogP 4.75, HBA 2, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): COc1ccc(SC[C@H](Cc2ccccc2)N2CCN(CCc3ccccc3)CCC2=O)cc1
InChIKey: KZKWTMMRPCTLNF-SANMLTNESA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.67, ALogP 5.18, HBA 4, HBD 0, PSA 32.78, QED 0.38
Compound (SMILES): O=C(O)c1cccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cccc(C(=O)O)c2)C4=O)c1
InChIKey: QMXCDSOENGRMRX-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  16500 nM (pChEMBL 4.7829999923706055)
Descriptors: MW 506.43, ALogP 3.84, HBA 6, HBD 2, PSA 149.36, QED 0.4
Compound (SMILES): CN=C(S)N1N=C2c3ccccc3CCC2C1c1ccccc1Cl
InChIKey: JLXVIIHLNXSRMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 355.89, ALogP 4.58, HBA 2, HBD 1, PSA 27.96, QED 0.45
Compound (SMILES): O=C(C(Cc1ccccc1)n1cccc1)N1CCN(C2CCCCC2)CC1
InChIKey: GJYUFBGCMJUKFF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.52, ALogP 3.75, HBA 3, HBD 0, PSA 28.48, QED 0.81
Compound (SMILES): O=C1CN(C(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)c2ccccc2N1
InChIKey: JLFKDXIVUGHXHB-JXMROGBWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 402.35, ALogP 2.83, HBA 5, HBD 1, PSA 84.94, QED 0.59
Compound (SMILES): N=C(NOC(=O)C(c1ccccc1)c1ccccc1)c1ccccn1
InChIKey: XEEGJTWVBAMGJY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.38, ALogP 3.29, HBA 4, HBD 2, PSA 75.07, QED 0.44
Compound (SMILES): CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc(S(=O)(=O)N(CC)CC)cc2)CC1
InChIKey: RRJGXSSZTXCQQA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 514.65, ALogP 3.9, HBA 6, HBD 1, PSA 99.26, QED 0.57
Compound (SMILES): CCCCc1nc2cc(N)c(C)nc2n1Cc1ccccc1Cl
InChIKey: CAXVMVYYYKSBMN-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 328.85, ALogP 4.37, HBA 4, HBD 1, PSA 56.73, QED 0.76
Compound (SMILES): COC(=O)c1ccccc1NC(=S)NC(=O)C1CC1
InChIKey: FDKORWGFYMNBOU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 278.33, ALogP 1.7, HBA 4, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): CCOC(=O)Cc1c(C)c2c(O)cc(O)cc2oc1=O
InChIKey: RDSHEHFDUUPIAW-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 278.26, ALogP 1.62, HBA 6, HBD 2, PSA 96.97, QED 0.65
Compound (SMILES): Cc1nc2ncnn2c(C)c1CCC(=O)Nc1csc(N)n1
InChIKey: AITZVJIJJUBPCG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.38, ALogP 1.35, HBA 8, HBD 2, PSA 111.09, QED 0.75
Compound (SMILES): Cc1ccc(C)c(NC(S)=NCc2ccc3[nH]c4c(c3c2)CCCC4)c1
InChIKey: GCWNMXJCUDKIHD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.53, ALogP 5.56, HBA 1, HBD 3, PSA 40.18, QED 0.32
Compound (SMILES): CCn1c(CNC(C)=O)nnc1SCC(=O)c1ccc(Br)cc1
InChIKey: PKDRJWQRDQYOPT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.3, ALogP 2.67, HBA 6, HBD 1, PSA 76.88, QED 0.57
Compound (SMILES): Cc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(C)s1
InChIKey: RYKXWHLVOXLMGM-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 328.44, ALogP 3.82, HBA 5, HBD 1, PSA 76.11, QED 0.85
Compound (SMILES): COc1cccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccn4)c(=O)c32)c1OC
InChIKey: WZRZOWPKCUJRRO-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 430.46, ALogP 2.84, HBA 8, HBD 1, PSA 112.39, QED 0.66
Compound (SMILES): Cc1nn(CCC(=O)NN=C(S)Nc2ccc(F)cc2)c(C)c1[N+](=O)[O-]
InChIKey: JYQOKHZBXKPOBY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.41, ALogP 2.37, HBA 6, HBD 3, PSA 114.45, QED 0.23
Compound (SMILES): CCn1cc(C(=O)c2ccccc2)c2ccccc21
InChIKey: VUFQMIDVZNQVAK-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 22352 nM (pChEMBL 4.650000095367432)
Descriptors: MW 249.31, ALogP 3.89, HBA 2, HBD 0, PSA 22, QED 0.65
Compound (SMILES): COc1ccc(/C=C(/NC(C)=O)C(=O)O)cc1
InChIKey: NPEYOJSWXAGTJW-YRNVUSSQSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 235.24, ALogP 1.26, HBA 3, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): Cl.Cn1c(=N)n(CC(O)c2cccc3ccccc23)c2ccccc21
InChIKey: FTHJUOJQBVSCFY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.39, ALogP 3.35, HBA 4, HBD 2, PSA 53.94, QED 0.6
Compound (SMILES): COc1cc(OC)c(N2CC34C=CC(O3)C(C(=O)O)C4C2=O)cc1Cl
InChIKey: AFQKCAKHRSIRMH-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 365.77, ALogP 1.73, HBA 5, HBD 1, PSA 85.3, QED 0.82
Compound (SMILES): CC(=O)c1ccc(OC2OCCOC2Oc2ccc(C(C)=O)cc2)cc1
InChIKey: VVXGOAIUHAMULC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.37, ALogP 3.25, HBA 6, HBD 0, PSA 71.06, QED 0.74
Compound (SMILES): S=C(Nc1cccnc1)NC1CCCCCCC1
InChIKey: BLULYEXQUGBDBW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.41, ALogP 3.48, HBA 2, HBD 2, PSA 36.95, QED 0.8
Compound (SMILES): CCS(=O)(=O)c1cc([N+](=O)[O-])c(Sc2ccccc2N)s1
InChIKey: QDONCQOUXLTDJV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.44, ALogP 3.18, HBA 7, HBD 1, PSA 103.3, QED 0.51
Compound (SMILES): CCOc1cc(/C=C2\NC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1O
InChIKey: PGMDZTMNDOBGFY-ATVHPVEESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 450.52, ALogP 2.85, HBA 7, HBD 2, PSA 88.73, QED 0.46
Compound (SMILES): O=C(NCc1cccnc1)c1noc2c1CCCC2
InChIKey: UOZOIVORLONSMN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 257.29, ALogP 1.88, HBA 4, HBD 1, PSA 68.02, QED 0.91
Compound (SMILES): COc1cc(/C=C(\C#N)c2ccccn2)ccc1OCC(=O)Nc1ccc(Br)cc1.Cl
InChIKey: HFZTVCRGVXVZLE-KCUXUEJTSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.32, ALogP 4.93, HBA 5, HBD 1, PSA 84.24, QED 0.5
Compound (SMILES): Cc1nc2ccccc2c(-c2ccccc2)c1CC(=O)O
InChIKey: CLQRMTMJJUSGRK-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 277.32, ALogP 3.84, HBA 2, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): Nn1c(SCC(=O)Nc2nccs2)nncc1=O
InChIKey: MZIVBRMDFOBVDK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.33, ALogP -0.46, HBA 9, HBD 2, PSA 115.79, QED 0.58
Compound (SMILES): C=CCN1C(=O)C2(C(C(=O)OCC)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21
InChIKey: QFPKHLVAQDYKAE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 444.44, ALogP 2.74, HBA 7, HBD 1, PSA 112.07, QED 0.37
Compound (SMILES): O=C(NC(=S)N1CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIKey: NFAMOUTYHSSMOE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.48, ALogP 3.09, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): Cc1nc2nc(N)nn2c(C)c1C/C=C/c1ccccc1
InChIKey: UANGGBODASIPBX-RMKNXTFCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.35, ALogP 2.58, HBA 5, HBD 1, PSA 69.1, QED 0.8
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: YIWZVKDICYFQPL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.44, ALogP 2.82, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)CNC(c2ccccc2)c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: NOCSPTQOHNFRDN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.43, ALogP 4.01, HBA 3, HBD 2, PSA 50.36, QED 0.68
Compound (SMILES): COC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIKey: VHRKTVITDBXALS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.88, ALogP 2.53, HBA 5, HBD 1, PSA 92.78, QED 0.71
Compound (SMILES): O=C(CSc1cccc2cccnc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: YCNDOIVOIFMLNM-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 443.55, ALogP 2.99, HBA 6, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): Cc1cc(C(C)(C)C)oc1C(=O)N(CC(=O)NC1CCCC1)c1ccc(F)cc1
InChIKey: CQLNXCBWKVABPR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.49, ALogP 4.73, HBA 3, HBD 1, PSA 62.55, QED 0.79
Compound (SMILES): CCCC(=O)NC(=S)Nc1ccccc1N1CCOCC1
InChIKey: UUVOCTVOYCAMBB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.42, ALogP 2.14, HBA 4, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): Fc1ccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)n2CC2CCCO2)cc1
InChIKey: FAVHZOBQADFOEC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.51, ALogP 5.21, HBA 7, HBD 0, PSA 65.97, QED 0.37
Compound (SMILES): Cl.O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(c2ccccc2)CC1
InChIKey: BPAKOZANMJSZJZ-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 399.52, ALogP 4.93, HBA 4, HBD 0, PSA 36.44, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C4CCS(=O)(=O)C4)C3=O)c3ccccc32)cc1
InChIKey: MFOXMUZWSUDBMW-MRCUWXFGSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 527.65, ALogP 2.74, HBA 7, HBD 1, PSA 103.86, QED 0.48
Compound (SMILES): C=CCOc1ccc(CNc2nn[nH]n2)cc1
InChIKey: XWIPDQMVFBNIKE-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 231.26, ALogP 1.38, HBA 5, HBD 2, PSA 75.72, QED 0.73
Compound (SMILES): O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccccc2O)CC1
InChIKey: PZLNJDMRGZJIDY-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 443.5, ALogP 3.27, HBA 5, HBD 1, PSA 81.16, QED 0.61
Compound (SMILES): Cc1ccc(NC(=S)N(CCN2CCCCC2)Cc2ccco2)cc1C
InChIKey: SNXVQBVEXISXBT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.55, ALogP 4.58, HBA 3, HBD 1, PSA 31.65, QED 0.75
Compound (SMILES): CCN1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)CC1
InChIKey: NGAPBLRRJSKIRT-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 415.46, ALogP 4.69, HBA 4, HBD 1, PSA 39.6, QED 0.67
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3cn4ccccc4n3)c2)CC1
InChIKey: CBLMNSJTNVDTKS-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 413.5, ALogP 2.97, HBA 6, HBD 0, PSA 80.98, QED 0.6
Compound (SMILES): COc1ccc(N2C(=O)CC(Sc3nc4ccccc4s3)C2=O)cc1OC
InChIKey: WLEHNOLNSQBLCC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.48, ALogP 3.74, HBA 7, HBD 0, PSA 68.73, QED 0.61
Compound (SMILES): Clc1ccc2nc(NC3=NCN(CCN4CCOCC4)CN3)nc(-c3ccccc3)c2c1
InChIKey: ASOLKTASORJPFO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.96, ALogP 2.87, HBA 8, HBD 2, PSA 77.91, QED 0.62
Compound (SMILES): COc1cccc(CNC(=O)CCCC(=O)NC(C)CCc2ccccc2)c1
InChIKey: RNUSJRKYIPTNKX-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 382.5, ALogP 3.62, HBA 3, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): CC(NN1CCCCCC1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: FXZWPBCFBFKRQI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 294.36, ALogP 0.69, HBA 5, HBD 1, PSA 72.96, QED 0.6
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIKey: MKCLLEUTXFVXRL-LFIBNONCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 342.46, ALogP 2.8, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): O=C1CCCC/C1=C/Nc1ccc2c(c1)OCO2
InChIKey: GHEVUVVZMQETCL-NTMALXAHSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 245.28, ALogP 2.85, HBA 4, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CC12CCC(C(=O)Nc3ncc([N+](=O)[O-])s3)(OC1=O)C2(C)C
InChIKey: AANZMQGEJIZNKQ-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 325.35, ALogP 2.11, HBA 7, HBD 1, PSA 111.43, QED 0.52
Compound (SMILES): O=C(O)C1C2C=CC3(CN(C/C=C/c4ccccc4)C(=O)C13)O2
InChIKey: NNUJCNWGCDEOES-QPJJXVBHSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.34, ALogP 1.57, HBA 3, HBD 1, PSA 66.84, QED 0.86
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3o2)cc1
InChIKey: GZZGHLIGTODRRW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.38, ALogP 4.48, HBA 6, HBD 1, PSA 82.82, QED 0.55
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(Cl)cc1
InChIKey: JWZDTYFTMCQWQY-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 366.73, ALogP 4.19, HBA 4, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): COCc1nnc(SCC(=O)Nc2cccc(Cl)c2C)n1-c1ccccc1
InChIKey: LCNDGIBAXZMNFW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 402.91, ALogP 4.11, HBA 6, HBD 1, PSA 69.04, QED 0.6
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2cccs2)c1
InChIKey: QLJZRGFTOBMTMP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.36, ALogP 2.56, HBA 4, HBD 1, PSA 59.06, QED 0.93