lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCCNC(=O)Cn1cc2c(n1)CCC(C)C2
InChIKey: ZXFSFNKIMCEDAQ-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 265.36, ALogP 1.16, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): Cc1ccc[n+](CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)c1.[Cl-]
InChIKey: LSBDJSFRKSSQNA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 330.62, ALogP 3.88, HBA 1, HBD 1, PSA 32.98, QED 0.85
Compound (SMILES): Cc1cccc(C)c1-n1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1cccc(S(=O)(=O)N(C)C)c1
InChIKey: OCCIHTAECMGNGS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 565.68, ALogP 4.23, HBA 8, HBD 2, PSA 134.49, QED 0.29
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)c1
InChIKey: YQJXMBLPZUBEAU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.46, ALogP 3.42, HBA 4, HBD 2, PSA 53.6, QED 0.82
Compound (SMILES): O=Nc1c(O)n(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIKey: LCPKEDJBCQNBRG-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 321.16, ALogP 5.1, HBA 4, HBD 1, PSA 54.59, QED 0.68
Compound (SMILES): Cc1cc(N2C(=O)CC(N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)no1
InChIKey: KFTVOUUHVUJJOW-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 430.51, ALogP 3.02, HBA 6, HBD 0, PSA 69.89, QED 0.58
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cc2ccccc2oc1=O
InChIKey: CKYINRFRIDYIOV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 323.3, ALogP 2.45, HBA 5, HBD 1, PSA 77.77, QED 0.75
Compound (SMILES): CCOCCCNC(=O)C1c2ccccc2C(=O)N2CCc3ccccc3C12
InChIKey: IPHHTLIEQRHCPQ-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 378.47, ALogP 3.07, HBA 3, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): C=CCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: JVDFMDMDVXFQIR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 328.4, ALogP 1.9, HBA 6, HBD 1, PSA 72.68, QED 0.57
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2F)CC1
InChIKey: XWUSCSPSBOCUEY-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 441.53, ALogP 2.35, HBA 5, HBD 1, PSA 96.02, QED 0.76
Compound (SMILES): Br.Nc1ccc(OCC(O)C[n+]2ccc(CCS(=O)(=O)[O-])cc2)cc1
InChIKey: AKEHHKCVAFCMCJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 352.41, ALogP 0.08, HBA 6, HBD 2, PSA 116.56, QED 0.39
Compound (SMILES): C=CCOC(=O)CCC(=O)Nc1cc(OC)nc(OC)n1
InChIKey: MXMQHKDDBRPCTJ-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 295.3, ALogP 0.94, HBA 7, HBD 1, PSA 99.64, QED 0.56
Compound (SMILES): CN(CC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1
InChIKey: LUIZBGHMMRKFLE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 435.57, ALogP 2.93, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): CC1CC(C)CN(c2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])C1
InChIKey: RNPPNPCBYYIBHT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.39, ALogP 2.65, HBA 8, HBD 2, PSA 123.35, QED 0.63
Compound (SMILES): COC(=O)c1ccc(NC(S)=Nc2ccc(O)cc2)cc1
InChIKey: GHAGEDPJJVVFKL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.36, ALogP 3.21, HBA 4, HBD 3, PSA 70.92, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1OC
InChIKey: OYDNWIJXSOGFSN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.44, ALogP 3.23, HBA 5, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): Cc1cccc(NC2=NC(=O)C(Cc3ccccc3)S2)n1
InChIKey: DWNXKVBAOKIMQH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.38, ALogP 3.04, HBA 4, HBD 1, PSA 54.35, QED 0.95
Compound (SMILES): COc1ccc2c(c1)C1NC(S)=NC(C)(O2)C1C(=O)Nc1ccccc1C
InChIKey: OMEBMIFLGJRKPD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.47, ALogP 3.3, HBA 5, HBD 3, PSA 71.95, QED 0.71
Compound (SMILES): CCCCn1nnnc1SCC(=O)NCc1ccco1
InChIKey: RODCHMIHGXMAKB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.37, ALogP 1.47, HBA 7, HBD 1, PSA 85.84, QED 0.74
Compound (SMILES): CCCOc1cccc(C2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)c1
InChIKey: PFTKERJZANWJQA-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 438.52, ALogP 3.62, HBA 6, HBD 1, PSA 79.31, QED 0.57
Compound (SMILES): CN(C)c1cccc(C(=O)NCc2ccc(Cl)cc2)c1
InChIKey: MDMNERGVVONEAX-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 288.78, ALogP 3.34, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): Nc1c(-c2ccccn2)cnn1-c1nc(-c2ccc(F)cc2)cs1
InChIKey: KVLQFTROVUUAOF-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 337.38, ALogP 3.78, HBA 6, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): Cc1cc(C)nc(Nc2n[nH]c(-c3ccccc3C)n2)n1
InChIKey: JXEAUPGVDKAYKP-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 280.34, ALogP 2.93, HBA 5, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): COc1cccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)c1
InChIKey: ASSYJPCLSRNQGT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.97, ALogP 4.43, HBA 4, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): COc1ccc(C2=COc3ccccc3C(=O)N2)cc1
InChIKey: GXNXBPRXDFRGQF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 267.28, ALogP 2.82, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CC(C)OCCCNC(=O)CCN1C(=O)COc2ccccc21
InChIKey: CYOFPTBBEZRXHE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 320.39, ALogP 1.73, HBA 4, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): CN(C)C(CNC(=O)c1cccc(C(F)(F)F)c1)c1ccco1
InChIKey: HQGXNVWYVJRNIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92425 nM (pChEMBL 4.033999919891357)
Descriptors: MW 326.32, ALogP 3.33, HBA 3, HBD 1, PSA 45.48, QED 0.92
Compound (SMILES): COc1cccc(C2=NOC(C(=O)NC3CCCCC3)C2)c1
InChIKey: GOKNYOHQPLPAOF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.37, ALogP 2.64, HBA 4, HBD 1, PSA 59.92, QED 0.93
Compound (SMILES): COC(=O)c1ccc(-c2ccco2)n1Cc1cccc(C)c1
InChIKey: IZKHNPFFNFUQKH-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 295.34, ALogP 3.89, HBA 4, HBD 0, PSA 44.37, QED 0.69
Compound (SMILES): CCOC(=O)CN(C(=O)CSc1n[nH]c2c3cc(C)cc(C)c3nc-2n1)c1ccccc1
InChIKey: RYTCZAHYDFDMGC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 449.54, ALogP 3.76, HBA 7, HBD 1, PSA 101.07, QED 0.34
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCOCC2)nc1
InChIKey: IDHWPIKQVQMKCK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.34, ALogP 0.17, HBA 5, HBD 0, PSA 62.74, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(CCc2ccccc2)CC(=O)C(C)(C)C)cc1
InChIKey: KRRAOBCOGQCLCS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 387.55, ALogP 4.28, HBA 3, HBD 1, PSA 63.24, QED 0.74
Compound (SMILES): Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cc(C(C)C)on1
InChIKey: PEJPYZVQSZEMNY-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 407.3, ALogP 5.22, HBA 5, HBD 1, PSA 72.95, QED 0.63
Compound (SMILES): CNc1oc(-c2ccc(OCc3ccccc3)cc2)nc1C#N
InChIKey: ZKWCKRKUUTZMLC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.34, ALogP 3.83, HBA 5, HBD 1, PSA 71.08, QED 0.78
Compound (SMILES): CNC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: GVAOJRDPUXIWHY-JTQLQIEISA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 330.34, ALogP 0.63, HBA 5, HBD 3, PSA 113.18, QED 0.67
Compound (SMILES): CC(C)COc1ccc2[nH]c3c(c2c1)CCCC3=O
InChIKey: HECYQAMBHBDMRR-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 257.33, ALogP 3.72, HBA 2, HBD 1, PSA 42.09, QED 0.91
Compound (SMILES): CC1CCCCN1C(=O)C1CC(c2ccc(F)cc2)=NO1
InChIKey: XBWJWILMSKPUBI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.34, ALogP 2.72, HBA 3, HBD 0, PSA 41.9, QED 0.84
Compound (SMILES): CC(=O)Nc1ncc2c(n1)CC(c1ccco1)CC2=O
InChIKey: MCGDILBNDMXNQR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 271.28, ALogP 1.94, HBA 5, HBD 1, PSA 85.09, QED 0.9
Compound (SMILES): CCCCN(CC)CCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: LZWIHINQWHMUFB-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 396.54, ALogP 3.27, HBA 5, HBD 1, PSA 59.27, QED 0.56
Compound (SMILES): CC1CCCC(NC(=O)CN2CCN(Cc3ccc(Cl)cc3)C2=O)C1C
InChIKey: JYWWOIUSLQXPAC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.92, ALogP 3.52, HBA 2, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): Cc1cc(N)n2ncc(-c3ccc(F)cc3)c2n1
InChIKey: QBSKANVWHNBSBU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 242.26, ALogP 2.43, HBA 4, HBD 1, PSA 56.21, QED 0.71
Compound (SMILES): O=C(CCSCc1cccc(Cl)c1)NCCC1=CCCCC1
InChIKey: LGMQZBITAKAYTJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.92, ALogP 4.97, HBA 2, HBD 1, PSA 29.1, QED 0.54
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccc(Br)cc1
InChIKey: KJHGRSFROPLPID-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.22, ALogP 4.26, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2SC)cc1
InChIKey: QEGDUZZYEOGAGI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.48, ALogP 2.93, HBA 5, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CC(=O)c1ccccc1OCCn1nnc(-c2ccc(C)cc2)n1
InChIKey: QVMLCRYEZMUQAC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.37, ALogP 2.93, HBA 6, HBD 0, PSA 69.9, QED 0.65
Compound (SMILES): O=C(CCN1CCCCC1)NNC(=S)NC(=O)c1ccc(Br)cc1
InChIKey: WPHLHUDLYLYABE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 413.34, ALogP 1.96, HBA 4, HBD 3, PSA 73.47, QED 0.52
Compound (SMILES): COc1cc2c(cc1NC(=O)c1ccco1)CCCC2
InChIKey: RJQJKCVREFCPDO-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 271.32, ALogP 3.42, HBA 3, HBD 1, PSA 51.47, QED 0.93
Compound (SMILES): COCCn1c(SCC(=O)NC(=O)NCc2ccccc2)nc2ccccc21
InChIKey: LNNONQLXNXOIOM-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 398.49, ALogP 2.8, HBA 6, HBD 2, PSA 85.25, QED 0.57
Compound (SMILES): O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2C2CCCN21
InChIKey: GMTQUPLCNPNNBD-MSRNWOCLSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.4, ALogP 2.66, HBA 4, HBD 0, PSA 57.69, QED 0.61
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: JLJZUJACJNKDNP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.3, ALogP 2.8, HBA 6, HBD 2, PSA 118.46, QED 0.71
Compound (SMILES): CCOc1ccc(NC(=O)Cc2c(O)nc3ccccc3c2O)cc1
InChIKey: KWKSRBINUKPNIG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.36, ALogP 3.23, HBA 5, HBD 3, PSA 91.68, QED 0.66
Compound (SMILES): Cc1c(NC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)cccc1C(=O)O
InChIKey: PDHZOOJIRKOOTK-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 446.51, ALogP 2.49, HBA 7, HBD 2, PSA 129.56, QED 0.62
Compound (SMILES): c1ccc(N2CCOCC2)c(Nc2nc3ccccc3n3cnnc23)c1
InChIKey: FDOCNEHIXHHBSD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 346.39, ALogP 2.86, HBA 7, HBD 1, PSA 67.58, QED 0.62
Compound (SMILES): C=CCN1CC2CC3(COc4cc(C)cc(C)c4)C=CC2(O3)C1=O
InChIKey: TUFWLXBTZQVWBE-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.41, ALogP 2.79, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COc1cccc(OCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1.Cl
InChIKey: UYFIXILLDDMAPE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 489.57, ALogP 2.5, HBA 7, HBD 1, PSA 82.55, QED 0.46
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: CJFDUIYFAFOGGV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 450.5, ALogP 2.44, HBA 7, HBD 2, PSA 96.13, QED 0.56
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NC(C)C)no1
InChIKey: ZXDLTTIBZDYKST-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 260.29, ALogP 2.49, HBA 4, HBD 1, PSA 64.36, QED 0.92
Compound (SMILES): Cc1nc(NS(=O)(=O)c2ccc(Cl)s2)c2c3c(sc2n1)CCCC3
InChIKey: PKPFRXYYRJSZGK-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 399.95, ALogP 4.39, HBA 6, HBD 1, PSA 71.95, QED 0.71
Compound (SMILES): CCOC(=O)C1=CCN(Cc2ccccc2)CC1.Cl
InChIKey: FGCZOXGJFCPSAT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 245.32, ALogP 2.38, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=C(O)CSc1cc(C(=O)c2ccccc2O)cn2c(=O)c3c(-c4ccccc4)csc3nc12
InChIKey: DBGGLZDZRKKRJE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.55, ALogP 4.69, HBA 8, HBD 2, PSA 108.97, QED 0.26
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCc2nc3ccccc3s2)c1
InChIKey: FPOHSOOKIGKLGZ-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 475.59, ALogP 3.44, HBA 7, HBD 1, PSA 105.67, QED 0.45
Compound (SMILES): CCOC(=O)CSC1=NN2CCS(=O)(=O)N=C2S1
InChIKey: CSEWTYMAYWDOCS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.39, ALogP 0.3, HBA 8, HBD 0, PSA 88.4, QED 0.69
Compound (SMILES): CCCCn1c(NS(=O)(=O)c2ccccc2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: RRABPWFMLNFGOQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 452.54, ALogP 4.36, HBA 7, HBD 1, PSA 103.18, QED 0.4
Compound (SMILES): O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1
InChIKey: XFUOBHWPTSIEOV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.31, ALogP 0.68, HBA 6, HBD 0, PSA 77.66, QED 0.53
Compound (SMILES): O=C(NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1)c1ccco1
InChIKey: ZAPLUEOHYPCJBK-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 408.3, ALogP 4.29, HBA 5, HBD 2, PSA 67.16, QED 0.63
Compound (SMILES): CN1CCN(C(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIKey: IZDRIHHIVOELII-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 346.31, ALogP 1.8, HBA 5, HBD 1, PSA 78.72, QED 0.66
Compound (SMILES): C=CCN1C(=O)C2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c2ccccc21
InChIKey: ITYLJELEVJAONS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 490.51, ALogP 2.76, HBA 7, HBD 1, PSA 105.61, QED 0.34
Compound (SMILES): NC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cs1
InChIKey: DUOMVWQDIPEWDF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.45, ALogP 1.27, HBA 7, HBD 1, PSA 126.85, QED 0.6
Compound (SMILES): CC1(C)CN(c2ccccc2)N(C(=O)c2ccc(F)cc2)C1=O
InChIKey: GQOFEZUFPMFVTE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 837.22 nM (pChEMBL 6.079999923706055)
Descriptors: MW 312.34, ALogP 3.26, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CCCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1
InChIKey: FBCCMDBQMNQOBX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.41, ALogP 3.68, HBA 5, HBD 2, PSA 83.98, QED 0.74
Compound (SMILES): CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4cccc(F)c4)c3C2=O)CC1
InChIKey: UYWSKFLSHICYFF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.46, ALogP 3.65, HBA 4, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): CCCc1ccc(-c2cc(C(=O)NN3CCOCC3)c3ccccc3n2)cc1
InChIKey: BVMYNIUPRXUZKB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.47, ALogP 3.83, HBA 4, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCn2nnc3ccccc32)c(C(=O)OCC)c1C
InChIKey: WZIVPELFECKVOQ-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 430.49, ALogP 3.18, HBA 9, HBD 1, PSA 112.41, QED 0.55
Compound (SMILES): Nn1c(Cc2cccc3ccccc23)nnc1SCc1ccc(Cl)c(Cl)c1
InChIKey: YOIDSXDOHVLDJM-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 415.35, ALogP 5.34, HBA 5, HBD 1, PSA 56.73, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1
InChIKey: PHEHYVPQUHDIAN-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 304.39, ALogP 4.65, HBA 2, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): Cc1c(C(=O)Nc2nonc2-c2ccc(F)cc2)oc2ccc(F)cc12
InChIKey: YJYDFLYZSMZGNS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 355.3, ALogP 4.32, HBA 5, HBD 1, PSA 81.16, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: MYVFIJHTEDZQMG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 338.39, ALogP 3.42, HBA 5, HBD 2, PSA 83.98, QED 0.76
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: ZLDVTHUSGPBRPP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.47, ALogP 2.88, HBA 5, HBD 1, PSA 84.94, QED 0.85
Compound (SMILES): O=C(CN1CCOc2ccccc21)NCc1ccco1
InChIKey: YHZFSPRBXKCBHR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.3, ALogP 1.79, HBA 4, HBD 1, PSA 54.71, QED 0.92
Compound (SMILES): CN1/C(=C\C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)C(C)(C)c2ccccc21
InChIKey: ZNXVUAPDEBYIQD-ATVHPVEESA-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 381.46, ALogP 3.96, HBA 5, HBD 1, PSA 75.48, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)CSc2nc3cccnc3n2C)cc1
InChIKey: ARGURMNXUPDFRD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 297.38, ALogP 3.25, HBA 5, HBD 0, PSA 47.78, QED 0.55
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)C(=O)N3CCCCC3)c2C(=O)O)CO1
InChIKey: YCINXGMCDFSGDK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.44, ALogP 2.25, HBA 5, HBD 2, PSA 95.94, QED 0.78
Compound (SMILES): CCn1c(N=NO)nc2ccccc21
InChIKey: WWQJPGNROBKOJD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 190.21, ALogP 2.53, HBA 4, HBD 1, PSA 62.77, QED 0.58
Compound (SMILES): O=C(O)c1ccccc1-n1ncc2c1/C(=C/c1ccc(Cl)cc1)CC2
InChIKey: NUVXMGMEOOGUKG-SDNWHVSQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.81, ALogP 4.71, HBA 3, HBD 1, PSA 55.12, QED 0.74
Compound (SMILES): Cc1cccc(NC2=NC(=O)/C(=C/C=C/c3ccco3)S2)c1
InChIKey: SQDCWOLXFMNZAJ-ZFBSGXTPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.38, ALogP 4.23, HBA 4, HBD 1, PSA 54.6, QED 0.86
Compound (SMILES): CN1C(=O)NC(NC(=O)c2ccncc2)(C(F)(F)F)C1=O
InChIKey: MKPDUYUPBFHKGJ-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 302.21, ALogP 0.25, HBA 4, HBD 2, PSA 91.4, QED 0.77
Compound (SMILES): CCC(SCC(=O)OC)C(=O)Nc1nnc(C(C)C)s1
InChIKey: ZJPBWHPPKMQRKO-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 317.44, ALogP 2.28, HBA 7, HBD 1, PSA 81.18, QED 0.78
Compound (SMILES): O=C(CCCCn1c(=O)c2ccccc2n(Cc2ccc(F)cc2Cl)c1=O)NCc1ccco1
InChIKey: WWBGBTBVXPBERZ-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 483.93, ALogP 4.08, HBA 6, HBD 1, PSA 86.24, QED 0.36
Compound (SMILES): CC(C)(C)NN=C(S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: QSYFDIUVXGGGDZ-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 372.52, ALogP 1.71, HBA 5, HBD 3, PSA 83.03, QED 0.32
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCN(Cc3ccc(OC)cc3OC)CC2)CC1.O=C(O)C(=O)O
InChIKey: ZPRIMRUOXYCMLA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.52, ALogP 2.22, HBA 6, HBD 0, PSA 71.55, QED 0.7