lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1c(F)cccc1Cl)Nc1ccccc1C(=O)N1CCOCC1
InChIKey: PRAJSLNYEMJQPS-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 376.82, ALogP 3.13, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)n2)cc1
InChIKey: SJPVXFZDWAIFFT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 483.55, ALogP 3.32, HBA 8, HBD 1, PSA 99.22, QED 0.52
Compound (SMILES): Cc1ccc(C[S+]([O-])Cc2ccc(C(=O)NCC(C)c3ccccc3)o2)cc1
InChIKey: FJCNEUXGOTUCMM-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 395.52, ALogP 4.57, HBA 3, HBD 1, PSA 65.3, QED 0.57
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nnc(-c2cccnc2)n1-c1ccccc1F
InChIKey: QQIRIEOHCQKEPX-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 431.46, ALogP 3.32, HBA 9, HBD 0, PSA 91.38, QED 0.39
Compound (SMILES): Cl.O=C(OCC1CCCN2CCCCC12)c1ccc2c(c1)OCO2
InChIKey: ZMBUOVZDJVIXKC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.39, ALogP 2.84, HBA 5, HBD 0, PSA 48, QED 0.8
Compound (SMILES): FC(F)(F)c1cccc(Cn2nnnc2-c2cccc(C(F)(F)F)c2)c1
InChIKey: PXSWXNAIERZUAX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.27, ALogP 4.43, HBA 4, HBD 0, PSA 43.6, QED 0.64
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)nc2c1
InChIKey: HDWCBYPSOZJIBN-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 384.46, ALogP 2.54, HBA 5, HBD 1, PSA 82.44, QED 0.7
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc21
InChIKey: BIRGTELIHIFUKR-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 = 316227.8 nM (pChEMBL 3.5)
Descriptors: MW 330.41, ALogP 2.7, HBA 3, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): Cn1cc(C(c2ccccc2OCC(=O)O)c2cn(C)c3ccccc23)c2ccccc21
InChIKey: VDXSDJGKEGVTBB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.5, ALogP 5.31, HBA 4, HBD 1, PSA 56.39, QED 0.4
Compound (SMILES): O=C(OCc1cn(-c2ccc(Cl)cc2)nn1)c1ccccc1
InChIKey: ORUQLNZPCLWSRU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.74, ALogP 3.28, HBA 5, HBD 0, PSA 57.01, QED 0.69
Compound (SMILES): COC(=O)CC1C(=O)NCCN1Cc1cn(-c2ccc(C)cc2)nc1-c1cccc(C)c1
InChIKey: JBYWRUNQWHPVOE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.52, ALogP 3.02, HBA 6, HBD 1, PSA 76.46, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc(CN2C=NS(=O)(=O)c3ccccc32)cc1
InChIKey: RLFAZIPVPDEFPH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 317.33, ALogP 2.33, HBA 5, HBD 0, PSA 92.88, QED 0.64
Compound (SMILES): CCN(C(=O)CSc1nnc(Cc2cccc3ccccc23)n1N)C1CCS(=O)(=O)C1
InChIKey: SLEOYLVTYYNMOG-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 459.6, ALogP 1.86, HBA 8, HBD 1, PSA 111.18, QED 0.42
Compound (SMILES): CN(c1cccc(NC(=O)COc2ccc(Cl)cc2Cl)c1)S(C)(=O)=O
InChIKey: CKQHICUJBNUTRD-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 403.29, ALogP 3.41, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc(Cl)s2)c1
InChIKey: ADWYBNRUODNYPW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 252.73, ALogP 3.36, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CCCCn1nc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)ccc2c1OCC
InChIKey: NNIPWKBGPFYGBL-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 409.57, ALogP 5.18, HBA 4, HBD 1, PSA 56.15, QED 0.65
Compound (SMILES): O=C(NCc1ccccc1OC(F)(F)F)C1CCC(=O)N(Cc2ccccn2)C1
InChIKey: POWNVFSMJTUZHX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 407.39, ALogP 3.04, HBA 4, HBD 1, PSA 71.53, QED 0.8
Compound (SMILES): Cc1ccc(N2CCN(C(=O)C3CCC(=O)N(Cc4ccc(Cl)cc4)C3)CC2)c(C)c1
InChIKey: PVSFRQQWBIHKMA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 439.99, ALogP 4.04, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): COc1ccnc(N=CNOCc2cccc(C(F)(F)F)c2)c1C#N
InChIKey: RXRZOYMBIKOYFN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.3, ALogP 3.36, HBA 5, HBD 1, PSA 79.53, QED 0.37
Compound (SMILES): Cc1ccc(-c2csc3ncnc(Sc4nnc(CN5CCCCCC5=O)o4)c23)cc1
InChIKey: WDTJJMFFOIUNKQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 451.58, ALogP 5.1, HBA 8, HBD 0, PSA 85.01, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)N2CCCC(CNC(=O)c3ccccc3Cl)C2)c1C
InChIKey: PXPIJCUAPDUTRG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 399.92, ALogP 4.63, HBA 2, HBD 2, PSA 61.44, QED 0.79
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1
InChIKey: UAWVQXHNCPBOGA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 270.31, ALogP 1.69, HBA 4, HBD 0, PSA 80.52, QED 0.62
Compound (SMILES): COc1cccc(CN2C(=O)CCC2(C)C(=O)NC2CCCCC2)c1
InChIKey: NLTFITPHNKWARL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 344.46, ALogP 3.03, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)c(O)n2)cc1
InChIKey: FQXDUENLSLFAOZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 245.23, ALogP 2.16, HBA 4, HBD 2, PSA 79.65, QED 0.87
Compound (SMILES): C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: AOGLAEZZMUUIPI-HJIKLVIJSA-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 590.33, ALogP -0.55, HBA 8, HBD 6, PSA 222.86, QED 0.15
Compound (SMILES): COCCCNCCCCOc1ccc(OCc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: FAYXZMDZULCVEQ-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 343.47, ALogP 4.05, HBA 4, HBD 1, PSA 39.72, QED 0.56
Compound (SMILES): O=C(c1ccncc1)N(Cc1ccccc1)Cc1nc(O)c2ccccc2n1
InChIKey: LPTKVZTVQRYYIU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.41, ALogP 3.57, HBA 5, HBD 1, PSA 79.21, QED 0.58
Compound (SMILES): CCN(CC)C(=O)CSc1nnc(COc2ccc(OC)cc2)n1N
InChIKey: SMGBDYVHVGXCGA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 365.46, ALogP 1.54, HBA 8, HBD 1, PSA 95.5, QED 0.53
Compound (SMILES): O=C(O)C(=O)O.O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2ccncc2)CC1
InChIKey: ISFQNVKLHQVCQJ-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 351.86, ALogP 2.24, HBA 4, HBD 0, PSA 53.51, QED 0.85
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)C(=O)c1c[nH]c2ccccc12
InChIKey: DJNRVNKKGUZCQU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 322.32, ALogP 2.76, HBA 4, HBD 2, PSA 80.42, QED 0.57
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: IJMJIAZYUCMHOW-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 459.57, ALogP 5.23, HBA 4, HBD 2, PSA 88.16, QED 0.43
Compound (SMILES): Cc1ccc(N2CC(C(=O)OCC(=O)Nc3ccccc3F)CC2=O)cc1
InChIKey: OQRDYDPQNQANDS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 370.38, ALogP 2.67, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): Cc1cc2c(=O)n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)cnc2s1
InChIKey: RUHXHNODZNHLLS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.45, ALogP 2.25, HBA 6, HBD 0, PSA 58.44, QED 0.69
Compound (SMILES): Cc1c(N/C=C2/C(=O)N(C)C(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIKey: OPRUTZFTQOJNMA-QGOAFFKASA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.43, ALogP 2.55, HBA 6, HBD 1, PSA 76.34, QED 0.55
Compound (SMILES): Cc1cccc(CC(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)c1
InChIKey: PIVGKZLSRLVBJR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.45, ALogP 3.58, HBA 5, HBD 0, PSA 75.81, QED 0.6
Compound (SMILES): CC(Sc1ncnc2ccccc12)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: HJDYDKCUQGCABU-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 367.43, ALogP 3.52, HBA 6, HBD 1, PSA 73.34, QED 0.56
Compound (SMILES): CC(/C=C/c1cccs1)=C\C(=O)O
InChIKey: OMXHQPIRINPTBA-AOSYACOCSA-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 194.25, ALogP 2.79, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): O=C(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)c1ccncc1
InChIKey: UHLHTBRRCGLMLN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.5, ALogP 3.12, HBA 6, HBD 1, PSA 92.26, QED 0.72
Compound (SMILES): CCN(CC)CC.COc1ccc(OC)c(-n2c(=S)[nH]c3c(sc(=S)n3-c3ccccc3C)c2=O)c1
InChIKey: TZWTVKCYRCQHIG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.58, ALogP 4.96, HBA 8, HBD 1, PSA 61.18, QED 0.45
Compound (SMILES): COc1ccc(CCC(=O)Nc2ccc(Br)cn2)cc1
InChIKey: OPIXWLKHBKACPP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.2, ALogP 3.42, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): O=C(NC1CCCCC1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: DGNKLXSLWGUNNE-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 356.51, ALogP 2.6, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): Cc1nc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc(C)c1C
InChIKey: HJPLFOSCJZAIKR-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.49, ALogP 2.97, HBA 6, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1OC
InChIKey: AYJHACKOWMKGLK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.46, ALogP 2.88, HBA 6, HBD 0, PSA 68.2, QED 0.82
Compound (SMILES): Cc1n[nH]c(SC(C(=O)c2ccccc2)c2ccccc2)n1
InChIKey: NELACKPYIURSBY-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 309.39, ALogP 3.83, HBA 4, HBD 1, PSA 58.64, QED 0.57
Compound (SMILES): COCCN(Cc1cc2cc(C)cc(C)c2nc1Cl)C(=O)Nc1ccccc1
InChIKey: MDMDOFQJYGQPMX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 397.91, ALogP 5.19, HBA 3, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): Cc1[nH]c2ccc3c(ncn3CCC#N)c2c1C
InChIKey: SSRRDLNQKDKGGZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 238.29, ALogP 3.05, HBA 3, HBD 1, PSA 57.4, QED 0.75
Compound (SMILES): CCN(CC(=O)Nc1cccc(C(C)=O)c1)S(=O)(=O)c1ccc(C)cc1
InChIKey: PPRZRTZLVFPMSO-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 374.46, ALogP 2.85, HBA 4, HBD 1, PSA 83.55, QED 0.76
Compound (SMILES): COc1ccccc1CCCNC(=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1
InChIKey: HYIKAEDOYISNEO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 428.96, ALogP 3.88, HBA 3, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1c(N2CCN(C)CC2)nc2ccccn2c1=O
InChIKey: GSXFSELCNIAXQU-FYWRMAATSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 396.45, ALogP 0.12, HBA 8, HBD 1, PSA 102.97, QED 0.42
Compound (SMILES): Cc1cc2nc(C)n(CCCNC(=O)Nc3ccc(F)cc3)c2cc1C
InChIKey: OWLXBDAWIGSAGL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.43, ALogP 4.31, HBA 3, HBD 2, PSA 58.95, QED 0.67
Compound (SMILES): COc1ccc(-c2nc(-c3ccncc3)no2)c(OC)c1
InChIKey: YBZUJPYAFDJBOT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.29, ALogP 2.82, HBA 6, HBD 0, PSA 70.27, QED 0.73
Compound (SMILES): COc1ccc(CN2CC(C(=O)NCCCN3CCCCCC3)CC2=O)cc1
InChIKey: SUGUQDCKEXSSGJ-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 387.52, ALogP 2.43, HBA 4, HBD 1, PSA 61.88, QED 0.7
Compound (SMILES): O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1CCCc2ccccc21
InChIKey: ZJXJZTXTIHDCHB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.43, ALogP 2.56, HBA 6, HBD 0, PSA 73.02, QED 0.54
Compound (SMILES): S=C(NCCc1c[nH]c2ccccc12)NC1CCCC1
InChIKey: HUSPMULWOAWFLK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 287.43, ALogP 3.12, HBA 1, HBD 3, PSA 39.85, QED 0.76
Compound (SMILES): COC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: PGSDMQBODOITBQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.35, ALogP 2.19, HBA 4, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): CC(OC(=O)c1cc2sccc2n1C)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: QFCODGRBTIKMPV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.43, ALogP 2.83, HBA 7, HBD 1, PSA 78.79, QED 0.68
Compound (SMILES): Cc1nc2c(cc1C(=O)/C=C/c1ccccc1F)CCCC2
InChIKey: NRMSIMVNYDOYBH-ZHACJKMWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.36, ALogP 4.3, HBA 2, HBD 0, PSA 29.96, QED 0.62
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)NCc3ccc(F)cc3)c(=N)oc2c1
InChIKey: UYDLEWMYCZRFFW-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 367.42, ALogP 3.83, HBA 4, HBD 2, PSA 69.33, QED 0.7
Compound (SMILES): COc1ccc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nnnn32)c(OC)c1
InChIKey: LBGRMFZMGCOJOL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.45, ALogP 2.63, HBA 9, HBD 2, PSA 112.42, QED 0.62
Compound (SMILES): O=C(c1cc(Cl)c(=O)n(Cc2ccc(Cl)cc2)c1)N1CCOCC1
InChIKey: DDQVFHLVLMLCMN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.23, ALogP 2.68, HBA 4, HBD 0, PSA 51.54, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: NLMCRBPYQPOIOW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.93, ALogP 4.6, HBA 5, HBD 1, PSA 61.36, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2n1)c1cc(Br)ccc1O
InChIKey: MBKBAUMSSHUEGN-CSKARUKUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.2, ALogP 4.6, HBA 3, HBD 1, PSA 50.19, QED 0.55
Compound (SMILES): Cl.ClCCN1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: ZUJAQNUKNAPWQG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.23, ALogP 3.25, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): Oc1ccc(-c2cn3c(n2)SCC3)cc1
InChIKey: ZAKNXVYBQHMJDW-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki > 1000000 nM (pChEMBL 3)
Descriptors: MW 218.28, ALogP 2.36, HBA 4, HBD 1, PSA 38.05, QED 0.8
Compound (SMILES): O=C(O)CC1(CC(=O)Nc2ccc(F)c(Cl)c2)CCCCC1
InChIKey: QIAZRXXEOWCIJS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.78, ALogP 4.23, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): CN(C)C(=O)c1cc(C(=O)c2ccc(C(F)(F)F)cc2F)c[nH]1
InChIKey: JBZCTVRJPYOJMO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.27, ALogP 3.11, HBA 2, HBD 1, PSA 53.17, QED 0.7
Compound (SMILES): CN(C)c1nc(-c2cccs2)cc(C(F)(F)F)c1C#N
InChIKey: BPQKYSXGXIFVQQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.31, ALogP 3.77, HBA 4, HBD 0, PSA 39.92, QED 0.85
Compound (SMILES): CCOC(=O)c1ccc(NC2OC(=O)c3ccccc32)cc1
InChIKey: ZWBSGCFRJFPNFK-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 297.31, ALogP 3.14, HBA 5, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3ccc(C)cc3)n2)c(OC)c1
InChIKey: MAUJITCLBXLECA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 373.43, ALogP 2.69, HBA 7, HBD 1, PSA 96.44, QED 0.74
Compound (SMILES): O=C(COC(=O)c1cnc(O)nc1O)NCc1ccccc1
InChIKey: FACBQCHGGXHSRL-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 303.27, ALogP 0.36, HBA 7, HBD 3, PSA 121.64, QED 0.68
Compound (SMILES): O=c1c2ccccc2nc2ccccn12
InChIKey: MONJTOUXCWKOFS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 196.21, ALogP 1.85, HBA 3, HBD 0, PSA 34.37, QED 0.51
Compound (SMILES): COc1cc(C)nc(Oc2ccc(OCc3ccccc3)nn2)n1
InChIKey: KVZQTTLVESYLNQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 324.34, ALogP 2.95, HBA 7, HBD 0, PSA 79.25, QED 0.69
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1N=C(S)Nn1cnnc1
InChIKey: DNJVGCMDWWYRKE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.3, ALogP 1.36, HBA 7, HBD 2, PSA 107.47, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)NC2(c3ccccc3)CC2)cc1
InChIKey: XWDMDMIAQFICFG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 345.42, ALogP 1.82, HBA 3, HBD 3, PSA 101.29, QED 0.77
Compound (SMILES): CCOC(=O)c1cn2nc(SCc3ccccc3)nc2nc1C
InChIKey: SGCMZYNBVACSID-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 328.4, ALogP 2.9, HBA 7, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): O=C1c2cccc3cc(Br)cc(c23)C(=O)N1Nc1ccc(Br)cc1
InChIKey: ZXYPXNVOKYEWLG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.1, ALogP 4.99, HBA 3, HBD 1, PSA 49.41, QED 0.57
Compound (SMILES): Cc1cccc2cc(C#N)c(N3CCCC3)nc12
InChIKey: RUCICRHWSRIJNF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 237.31, ALogP 3.02, HBA 3, HBD 0, PSA 39.92, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1)NCCc1ccc(Cl)cc1Cl
InChIKey: PMUNGEXRJIGIMI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.21, ALogP 3.89, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CC(NC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: SDTIIRGMSLANBS-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 363.87, ALogP 3.52, HBA 3, HBD 1, PSA 63.24, QED 0.88
Compound (SMILES): CCc1ccccc1NC(=O)Nc1ccc(F)cc1F
InChIKey: VPODDHZDFQQXED-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.29, ALogP 4.17, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1c(C(=O)N2CCCC2)c(C)n(C)c1C
InChIKey: ASILLBVVZWZDCR-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 403.55, ALogP 3.09, HBA 4, HBD 0, PSA 62.62, QED 0.74
Compound (SMILES): CCCC(c1nnnn1C1CCCCC1)N1CCN(c2ncccn2)CC1.Cl
InChIKey: KUTXDRHTXIAHQF-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 370.51, ALogP 2.63, HBA 8, HBD 0, PSA 75.86, QED 0.77
Compound (SMILES): COc1ccccc1NC(=S)NC(=O)c1c(-c2ccccc2Cl)noc1C
InChIKey: NORMUQLSOJFKNV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.88, ALogP 4.44, HBA 5, HBD 2, PSA 76.39, QED 0.63
Compound (SMILES): CCOc1ccc(NC(=O)CCC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: ZWHRXJGGDSTLQG-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 373.45, ALogP 5.35, HBA 3, HBD 1, PSA 55.4, QED 0.54
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCN(c3ccccc3OC)CC2)c(N)c1
InChIKey: JHLQDOPYNDWWEY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.56, ALogP 2.63, HBA 6, HBD 1, PSA 79.11, QED 0.7
Compound (SMILES): O=C(NCc1ccccc1)C(c1ccccc1)N(Cc1cccs1)C(=O)c1cnccn1
InChIKey: ANHMZPOVFYFOCY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.54, ALogP 4.24, HBA 5, HBD 1, PSA 75.19, QED 0.44
Compound (SMILES): O=C(NCCn1cccn1)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1
InChIKey: DCIZRBHVMBWFDG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 418.54, ALogP 3.4, HBA 5, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): COC(=O)[C@H](CCCCN)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](Cc4ccc(O)cc4)C(=O)OC)nn3)c2)nn1.Cl
InChIKey: PCKLZKZVBGIVFI-OCPPCWRMSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 645.72, ALogP 1.75, HBA 14, HBD 3, PSA 192.61, QED 0.14