lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: YYBXQIJFQKAUSG-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 387.46, ALogP 2.34, HBA 5, HBD 1, PSA 65.79, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCc2nnc3ccc(N4CCCC4)nn23)cc1
InChIKey: XIOWPOLEWBLWOG-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 408.46, ALogP 2.47, HBA 8, HBD 1, PSA 101.72, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(C=O)o2)cc1
InChIKey: UWLKFGFYBKJASW-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 244.25, ALogP 2.94, HBA 4, HBD 0, PSA 56.51, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc2ncsc2c1
InChIKey: SLCTZCSIQHRSEA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 333.21, ALogP 4.31, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(=O)C2CC(=O)O
InChIKey: NTANXJOWCZATGH-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 329.31, ALogP 0.11, HBA 6, HBD 2, PSA 110.4, QED 0.83
Compound (SMILES): Cc1nc(NCCc2ccccc2)c(C#N)c(C)c1[N+](=O)[O-]
InChIKey: AFIUPYKIMYCNLF-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 296.33, ALogP 3.13, HBA 5, HBD 1, PSA 91.85, QED 0.68
Compound (SMILES): O=C(CSc1nc(-c2ccccc2Cl)ns1)c1ccc(Cl)cc1
InChIKey: HHNHZSCXQDXOBQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 381.31, ALogP 5.49, HBA 5, HBD 0, PSA 42.85, QED 0.43
Compound (SMILES): O=C(c1ccccc1)n1ccn(-c2ccccc2)c1=S
InChIKey: PARGEQAQDUDZEM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.35, ALogP 3.7, HBA 4, HBD 0, PSA 26.93, QED 0.67
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCOCC1)n2CCc1ccccc1
InChIKey: VTLFRQSZVYSVRS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 415.52, ALogP 1.09, HBA 8, HBD 1, PSA 85.15, QED 0.58
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(=NNC(=O)c1ccccn1)c1cc(OCCN(CC)CC)ccc1-2
InChIKey: QETDMSGRWNHKSN-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 529.69, ALogP 4.69, HBA 7, HBD 1, PSA 79.29, QED 0.24
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccc2c(c1)OCO2
InChIKey: PGXXASGVJSODES-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.37, ALogP 3.4, HBA 5, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)c1ccccc1F
InChIKey: BAUCZIWIYJPNQY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.51, ALogP 2.87, HBA 8, HBD 0, PSA 102.6, QED 0.39
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccc2nccnc2c1
InChIKey: SPGIPWBECXTSSO-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 2208 nM (pChEMBL 5.659999847412109)
Descriptors: MW 293.33, ALogP 3.28, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CC(C)c1nnc(NC(=O)CCC(=O)NCc2ccc3c(c2)OCO3)s1
InChIKey: SFGSHOHJBFCCJK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 376.44, ALogP 2.43, HBA 7, HBD 2, PSA 102.44, QED 0.77
Compound (SMILES): CCn1c(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc2ccccc21
InChIKey: WAWROLBZXUSKFC-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 404.92, ALogP 3.22, HBA 5, HBD 0, PSA 58.44, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3nnc(C)c-3c(N)n2-c2ccc(Cl)c(C)c2)cc1OC
InChIKey: FSVXCAROPJLGDP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 499, ALogP 4.37, HBA 9, HBD 2, PSA 117.18, QED 0.28
Compound (SMILES): COCCCn1c(N)c(C(=O)NCc2ccco2)c2nc3ccccc3nc21
InChIKey: KUNOEYOQGANRCO-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.42, ALogP 2.73, HBA 7, HBD 2, PSA 108.2, QED 0.48
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccc2Br)cc1)c1ccccc1
InChIKey: QTDBUUAVZZPJCQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 395.26, ALogP 4.95, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): O=C1NN=C(c2ccc(Cl)cc2)CC1c1c[nH]c2ccccc12
InChIKey: NTUAOINAOPHOSG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.78, ALogP 3.83, HBA 2, HBD 2, PSA 57.25, QED 0.74
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1
InChIKey: NXNVDRBPHXXGGD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 398.43, ALogP 3.04, HBA 3, HBD 2, PSA 78.67, QED 0.82
Compound (SMILES): Cc1ccc(OCCCCn2cnc3ccccc32)c(C)c1.O=C(O)C(=O)O
InChIKey: SZQSTRCCPNSFDF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 294.4, ALogP 4.51, HBA 3, HBD 0, PSA 27.05, QED 0.63
Compound (SMILES): O=C(c1ccccc1Cl)N(Cc1ccc(Br)cc1)N1C(=O)CCC1=O
InChIKey: DZKWRYRNICKKAN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.68, ALogP 3.81, HBA 3, HBD 0, PSA 57.69, QED 0.71
Compound (SMILES): Cc1cccc(-c2nnc(SCC3CNC(=O)O3)n2-c2ccc(Cl)cc2)c1
InChIKey: IVPDRFFCXFEXTK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 400.89, ALogP 4.1, HBA 6, HBD 1, PSA 69.04, QED 0.65
Compound (SMILES): COc1cccc(NC(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCS4)c1
InChIKey: DODCJVQUGAOGRO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 406.47, ALogP 3.1, HBA 7, HBD 1, PSA 78.15, QED 0.53
Compound (SMILES): COc1nc(Oc2ccc(C(=O)O)cc2)nc(Oc2ccc(C(=O)O)cc2)n1
InChIKey: PJVLXPBRMUDUMO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 383.32, ALogP 2.86, HBA 8, HBD 2, PSA 140.96, QED 0.63
Compound (SMILES): CC1CCN(C(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)CC1
InChIKey: XWSIGLCYJMCRDI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.49, ALogP 4.94, HBA 4, HBD 0, PSA 50.5, QED 0.49
Compound (SMILES): C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NCC(=O)OCC
InChIKey: WGPBULALSGYWRC-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 424.91, ALogP 2.47, HBA 8, HBD 1, PSA 95.34, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)N2CCC(=O)N2)cc1
InChIKey: COGQOZBEXNPTGS-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 219.24, ALogP 1.26, HBA 2, HBD 2, PSA 61.44, QED 0.75
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2F)c1
InChIKey: OHGIOLFLGHEXGE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.45, ALogP 3.17, HBA 6, HBD 2, PSA 106.87, QED 0.56
Compound (SMILES): Cn1cnnc1SCC(=O)c1c[nH]c2ccccc12
InChIKey: SPUWUSRRRBXRLW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.33, ALogP 2.27, HBA 5, HBD 1, PSA 63.57, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1CC(O)CC1C(=O)OCC(=O)c1ccc(Cl)cc1
InChIKey: RXWCKHUWCAVZQG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.83, ALogP 2.44, HBA 6, HBD 1, PSA 93.14, QED 0.63
Compound (SMILES): COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(OC)c1OCCOc1ccccc1C
InChIKey: FTOHXGMCTGFPPF-UXMLFEQVSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 544.61, ALogP 3.09, HBA 10, HBD 1, PSA 139.94, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)cc1C
InChIKey: VJOXAQPOKKHEJX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.43, ALogP 2.74, HBA 8, HBD 1, PSA 91.16, QED 0.68
Compound (SMILES): O=C(CSc1ccccn1)Nc1ccccc1F
InChIKey: VCWPYQBUIFTEFT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 262.31, ALogP 2.95, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CC1CCN(C(=O)CSc2ccc3nnc(-c4ccccc4)n3n2)CC1
InChIKey: DARAMXBEDDVHBC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 367.48, ALogP 3.14, HBA 6, HBD 0, PSA 63.39, QED 0.66
Compound (SMILES): O=C(NN=C1CCCCCC1)NC1CCCCC1
InChIKey: UKOPALCYTNVVBN-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 251.37, ALogP 3.33, HBA 2, HBD 2, PSA 53.49, QED 0.57
Compound (SMILES): CCOC(=O)N1CCN(CCCc2ccccc2)CC1
InChIKey: YYKNZNUZGUIRSH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.38, ALogP 2.39, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): C=CCn1c(SCc2ccccc2C#N)nnc1-c1cc(Br)ccc1O
InChIKey: JNEZRHXHCSMZEA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.33, ALogP 4.76, HBA 6, HBD 1, PSA 74.73, QED 0.45
Compound (SMILES): Cc1ccccc1NC(=O)Cn1c(=O)sc2ccccc21
InChIKey: QCIZVEVRDJBWFW-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 298.37, ALogP 3.01, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): CSc1ccc(C(=O)C2CCCN(C(=O)CCCn3cncn3)C2)cc1
InChIKey: LQOVCLSBMFHFDR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.49, ALogP 2.9, HBA 6, HBD 0, PSA 68.09, QED 0.55
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(NC(=O)C(C)C)nc2)cc1
InChIKey: BLVSYDCQAWEQRV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 313.36, ALogP 2.94, HBA 4, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): CCC(C)NC(=O)C1CCC(=O)N1Cc1ccc(C)cc1
InChIKey: QIOQITZOTWFCGE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 288.39, ALogP 2.4, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): Cc1cc(CNC(=O)COc2c(F)c(F)cc(F)c2F)c2ccccc2n1
InChIKey: GNTAAAOKMVLCAE-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 378.33, ALogP 3.79, HBA 3, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): CN1C(=O)c2cccc3c(S(=O)(=O)NCCc4ccccc4)ccc1c23
InChIKey: GRHVTUHAGLXFGL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.44, ALogP 2.95, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): Cc1nc(C(=O)NNC(=O)c2ccc(C(F)(F)F)cc2)cs1
InChIKey: ARUQEWOHEIUHCP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 329.3, ALogP 2.55, HBA 4, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): Cc1nc2cc(F)ccc2n1C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: OLLOGQJEBUSSNE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.45, ALogP 3.51, HBA 4, HBD 0, PSA 55.2, QED 0.71
Compound (SMILES): COCCn1c(SCC(=O)NCc2cccs2)nnc1-c1ccc(OC)cc1
InChIKey: WEMVAEVCUVOTGC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.54, ALogP 3.07, HBA 8, HBD 1, PSA 78.27, QED 0.51
Compound (SMILES): Cc1ccc(C(C)C)c(OCCN2C(=O)NC(C)(C)C2=O)c1
InChIKey: OZFBNUKAFPUAFB-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 304.39, ALogP 2.83, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): Cc1ccc(N)cc1NC(=O)CN1CCOCC1
InChIKey: KETHASQTAHQNMY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 249.31, ALogP 0.85, HBA 4, HBD 2, PSA 67.59, QED 0.78
Compound (SMILES): C=CCn1c(=O)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: ARCGSTOFFXSCJR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 729, 736, 843 ]
Measurement: EC50 = 64450 nM (pChEMBL 4.190000057220459)
Descriptors: MW 278.27, ALogP 1.07, HBA 6, HBD 0, PSA 80.16, QED 0.52
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-n2cnnn2)c(C)c1
InChIKey: WUYGTBLDBVQCEJ-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 295.37, ALogP 1, HBA 6, HBD 0, PSA 80.98, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)/C(Cl)=C\c2ccccc2)cc1
InChIKey: SLKMURUPAIWMIW-RVDMUPIBSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 271.75, ALogP 4.21, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COc1cccc(OCc2cc(C(=O)N3CCC(C(O)C(C)C)CC3)no2)c1
InChIKey: MTTWTYYDSBDTMM-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 388.46, ALogP 3.13, HBA 6, HBD 1, PSA 85.03, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(Cl)c(O)c(OC)c1
InChIKey: YZBUYKWDPSJSDJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.83, ALogP 3.38, HBA 5, HBD 3, PSA 96.89, QED 0.67
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(C)cc3C)ccc21
InChIKey: DAIWJDIOFWUZQU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.44, ALogP 3.01, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): COc1ccc(CC(=O)N(C)C2CCCN(Cc3ccccc3F)C2)cc1OC
InChIKey: YJTGNDIRZCDWLN-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 400.49, ALogP 3.51, HBA 4, HBD 0, PSA 42.01, QED 0.71
Compound (SMILES): CC(C)(C)C(=O)NC(Sc1ccncn1)C(Cl)(Cl)Cl
InChIKey: XUDXPPUNNVWLHL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.68, ALogP 3.43, HBA 4, HBD 1, PSA 54.88, QED 0.4
Compound (SMILES): O=C1CCC(C(=O)N2CCCCO2)CN1CCc1ccccc1
InChIKey: JPIZMBITWLJEOW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 316.4, ALogP 2.02, HBA 3, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): CCOc1ccc(N2C(=O)C(Cl)=C(Nc3ccccc3O)C2=O)cc1
InChIKey: BVOGXNNZAFBHMB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 358.78, ALogP 3.23, HBA 5, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): Nc1c2c(nc3c1CCCC3)CCCC2.O=C(O)c1ccnc(O)c1
InChIKey: XSPUDMFNSVLGGV-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2985.3 nM (pChEMBL 5.525000095367432)
Descriptors: MW 341.41
Compound (SMILES): CCc1ccc(C2=NN(CCC(=O)N3CCC4(CC3)OCCO4)C(=O)CC2)cc1
InChIKey: TTXYAGZHOGNSOT-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 399.49, ALogP 2.33, HBA 5, HBD 0, PSA 71.44, QED 0.76
Compound (SMILES): CCOc1ccc(C(CC(=O)O)NC(=O)c2cccs2)cc1
InChIKey: WWLQRKAJQCHHFO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 319.38, ALogP 3.09, HBA 4, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): O=C(Nc1ccnn1C1CCN(Cc2cc(Cl)ccc2O)CC1)c1cccnc1
InChIKey: PPSSCWYHDDOGFK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.89, ALogP 3.73, HBA 6, HBD 2, PSA 83.28, QED 0.67
Compound (SMILES): Cc1c(O)n(-c2ccccc2)c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc1=O
InChIKey: KMVPHZOICOHXRU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 435.43, ALogP 4, HBA 6, HBD 2, PSA 84.22, QED 0.47
Compound (SMILES): CSc1nnc(-c2ccc(NC(=O)CCc3ccccc3)cc2)n1C
InChIKey: PNPVEQGZCBWKQV-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.46, ALogP 3.78, HBA 5, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): CCOC(=O)Cc1nc2nc(C)cc(C)n2n1
InChIKey: LUDDDZPTSZOSLL-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 234.26, ALogP 0.85, HBA 6, HBD 0, PSA 69.38, QED 0.74
Compound (SMILES): Nc1nc(C(=O)N2CCOCC2)nn1C(=O)c1ccc(Cl)cc1
InChIKey: VCXQPXLAECQIKZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.75, ALogP 0.67, HBA 7, HBD 1, PSA 103.34, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n(-c2ccccc2)n1
InChIKey: KGRZXKVVBCVGDE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.23, ALogP 5.13, HBA 3, HBD 2, PSA 58.95, QED 0.68
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N(CCCN1CCOCC1)Cc1ccccc1F
InChIKey: FQTFCURIUIHRLB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.9, ALogP 4.24, HBA 3, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C12CC3CC(CC(Cl)(C3)C1)C2
InChIKey: BNJIOKAISNYAPF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.96, ALogP 4.01, HBA 3, HBD 2, PSA 78.51, QED 0.67
Compound (SMILES): N#C/C(=C\c1ccccn1)c1ccccn1
InChIKey: ZKZCIHVRHVCXSX-PKNBQFBNSA-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 207.24, ALogP 2.54, HBA 3, HBD 0, PSA 49.57, QED 0.71
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1
InChIKey: FUCIAIPGZRXNGA-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 410.46, ALogP 3.92, HBA 8, HBD 1, PSA 95.32, QED 0.44
Compound (SMILES): CCOCCCNS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1
InChIKey: OQCVVNVMHPXYPQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 459.57, ALogP 2.69, HBA 5, HBD 2, PSA 104.81, QED 0.53
Compound (SMILES): CCOP1(=O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O1
InChIKey: TXRXEHHGCBJORG-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 357.26, ALogP 0.23, HBA 11, HBD 2, PSA 143.84, QED 0.73
Compound (SMILES): CCCCn1cc(SCC(=O)O)c2ccccc21
InChIKey: RXNKIWUNAVPYPG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.36, ALogP 3.62, HBA 3, HBD 1, PSA 42.23, QED 0.81
Compound (SMILES): Cc1ccc(Nc2cc(C)nc3ccc(C)cc23)cc1
InChIKey: BNEVHZDJSBSDRX-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 262.36, ALogP 4.9, HBA 2, HBD 1, PSA 24.92, QED 0.71
Compound (SMILES): CC(=O)N(C)Cc1ccc(C(=O)CCl)cc1
InChIKey: KASXQVKGTIOCGV-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 239.7, ALogP 2.09, HBA 2, HBD 0, PSA 37.38, QED 0.6
Compound (SMILES): CCN(CC)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: CRDBZMXHDQAHLL-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 28315.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.36, ALogP 3.36, HBA 1, HBD 1, PSA 36.1, QED 0.85
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nnc(C(C)C)n2CC)n1
InChIKey: KGSVQJLQQKJVNU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.53, ALogP 2.71, HBA 9, HBD 1, PSA 99, QED 0.51
Compound (SMILES): CC(C)C(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1
InChIKey: RYKXVHQREKVMLT-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 324.34, ALogP 2.96, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): O=C(O)CCN1C(=O)C2CCCCC2C1=O
InChIKey: IJLCTNHKIXADOV-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 225.24, ALogP 0.64, HBA 3, HBD 1, PSA 74.68, QED 0.71
Compound (SMILES): O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2Cl)CC1
InChIKey: LNQAUWKBHRYEOX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.84, ALogP 3.85, HBA 3, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): CSc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1
InChIKey: JHKMOYWOPLYKPX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.44, ALogP 3.83, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): COc1ccccc1CCN=C(N)NS(=O)(=O)c1cccs1
InChIKey: ODEVUVJKEJILRE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.44, ALogP 1.59, HBA 5, HBD 2, PSA 93.78, QED 0.62
Compound (SMILES): CN(C)C(CNC(=O)c1oc2ccccc2c1CSc1nc[nH]n1)c1ccco1
InChIKey: AVFUIHYAOQWGBP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 411.49, ALogP 3.47, HBA 7, HBD 2, PSA 100.19, QED 0.43
Compound (SMILES): c1ccc(C2CCC(N3CCC(N4CCCCC4)CC3)CC2)cc1
InChIKey: RRYAWQLOSDUAMD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 326.53, ALogP 4.66, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
InChIKey: JHFGKELGALVTPV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 352.35, ALogP 2.85, HBA 5, HBD 0, PSA 97.59, QED 0.53
Compound (SMILES): Cc1nc(SCC(=O)NC(C)(C#N)C2CC2)c2c(-c3cccs3)csc2n1
InChIKey: UVKKGIUTVYQHLH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.58, ALogP 4.63, HBA 7, HBD 1, PSA 78.67, QED 0.47
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(C)N2CCN(C(=O)c3ccco3)CC2)sc2c1CCCC2
InChIKey: ZTFXMCSBNIZBTN-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 459.57, ALogP 3.18, HBA 7, HBD 1, PSA 92.09, QED 0.67
Compound (SMILES): CC(C(=O)Nc1cccc([N+](=O)[O-])c1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: CVKZJPSTFCSWKL-RMKNXTFCSA-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 394.48, ALogP 3.25, HBA 5, HBD 1, PSA 78.72, QED 0.58
Compound (SMILES): C=CCNC(S)=NNc1nc(O)c2c(n1)-c1ccccc1CC21CCCC1
InChIKey: RNEWXADXYFIRSO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 381.51, ALogP 3.61, HBA 5, HBD 4, PSA 82.43, QED 0.21
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1
InChIKey: IATZGLBUOXKMDX-WUXMJOGZSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.42, ALogP 4.49, HBA 5, HBD 0, PSA 72.68, QED 0.33