lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cc(C)n(CC2CCC(C(=O)Nc3cccc(C(C)=O)c3)CC2)c1C
InChIKey: SBBMACXIYVDNIY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.54, ALogP 4.93, HBA 5, HBD 1, PSA 77.4, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIKey: FFEJMKMYJLKOID-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 233.27, ALogP 2.21, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): O=C(NCCSc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: AONVOCNXAUVZQA-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 556.11, ALogP 5.03, HBA 5, HBD 2, PSA 91.5, QED 0.23
Compound (SMILES): Cc1ccc2[nH]c(SCc3cn4c(C)cc(C)nc4n3)nc2c1
InChIKey: IDCSRADVGVLART-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.43, ALogP 3.82, HBA 5, HBD 1, PSA 58.87, QED 0.58
Compound (SMILES): O=C(Oc1cccc(NC(=O)c2ccco2)c1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: ZOXREYRWMQBJGM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 533.4, ALogP 4.69, HBA 6, HBD 1, PSA 105.92, QED 0.36
Compound (SMILES): CCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIKey: GIGLAPQDMSNSIJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 283.35, ALogP 1.18, HBA 4, HBD 0, PSA 63.68, QED 0.78
Compound (SMILES): O=C(COc1ccccc1)OCc1cc(=O)n2nc(-c3cccs3)sc2n1
InChIKey: PJSVPKNFQTWEHH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 399.45, ALogP 3, HBA 9, HBD 0, PSA 82.79, QED 0.46
Compound (SMILES): c1ccc2c([C@@H]3CCN(CCN4CCOCC4)C3)c[nH]c2c1
InChIKey: JMFQVIVSVILMKK-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.42, ALogP 2.29, HBA 3, HBD 1, PSA 31.5, QED 0.94
Compound (SMILES): CO[C@@H]1COC(=O)C/C=C\[C@@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C
InChIKey: GWRLQYXJWRPPCU-ACJJPTOESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 443.54, ALogP 2.99, HBA 6, HBD 1, PSA 90.93, QED 0.57
Compound (SMILES): CC1CCCCN1C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1
InChIKey: HLSJUEZJPMMCBZ-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 356.45, ALogP 3.71, HBA 5, HBD 1, PSA 75.02, QED 0.72
Compound (SMILES): Cc1nc(NC(=O)CCl)sc1C(=O)N(C)C
InChIKey: FZXQXMAUQGRMHB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 261.73, ALogP 1.33, HBA 4, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): COC(=O)NN=C(S)NCc1ccccc1
InChIKey: SERXVEJCZSMVKG-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 239.3, ALogP 1.33, HBA 3, HBD 3, PSA 62.72, QED 0.32
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl
InChIKey: UPZZBCDBMKMOQU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 479.77, ALogP 3.62, HBA 5, HBD 1, PSA 92.78, QED 0.61
Compound (SMILES): CCn1c(C(=O)NC2CCC(C)CC2)cc2sccc21
InChIKey: URZBEQWOLVILCU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 290.43, ALogP 4.03, HBA 3, HBD 1, PSA 34.03, QED 0.91
Compound (SMILES): CC(=O)N1CCC(=NNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1
InChIKey: AABCWKAVZKTWQL-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 355.38, ALogP 0.65, HBA 7, HBD 2, PSA 148, QED 0.6
Compound (SMILES): COc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(OC)cc2)cc1
InChIKey: GKLLNLCYASOIIT-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 406.44, ALogP 5.04, HBA 6, HBD 1, PSA 90.7, QED 0.3
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1ccc(OC)cc1
InChIKey: FCWHIELKFUQLGG-GXDHUFHOSA-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 369.38, ALogP 2.5, HBA 7, HBD 1, PSA 114.44, QED 0.43
Compound (SMILES): Cc1ccccc1CN1C(=O)c2ccccc2Sc2ccc(C(=O)NC3CCCC3)cc21
InChIKey: GZBWHVRXTBZBJK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 442.58, ALogP 5.98, HBA 3, HBD 1, PSA 49.41, QED 0.54
Compound (SMILES): Cc1nc(-c2ccccc2)nc2[nH]c(=O)n(-c3ccccc3)c(=O)c12
InChIKey: LVOZRTVLOLMHGN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.35, ALogP 2.44, HBA 5, HBD 1, PSA 80.64, QED 0.61
Compound (SMILES): COc1cc(/C=C2\C(=O)N(c3ccc(NC(C)=O)cc3)N=C2c2ccccc2)ccc1O
InChIKey: WIJRTCUVGNJOPY-STZFKDTASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.46, ALogP 4.19, HBA 5, HBD 2, PSA 91.23, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)CN(c1ccc3ccccc3n1)CC2
InChIKey: BSFWGAXBDAOEPJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.39, ALogP 3.81, HBA 4, HBD 0, PSA 34.59, QED 0.73
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4cccs4)c(=O)n(Cc4cccs4)c3n2)c1
InChIKey: PJOVOTBXXZDMEG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.55, ALogP 4.78, HBA 9, HBD 1, PSA 81.93, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1
InChIKey: FVBUBXUOSHPYBX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 352.42, ALogP 4.26, HBA 4, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): CN1CCN(c2cc(N3CCN(C(=O)c4ccco4)CC3)c3c4c(onc24)-c2ccccc2C3=O)CC1
InChIKey: SSPAGYLQXGWJSA-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 497.56, ALogP 3.35, HBA 8, HBD 0, PSA 86.27, QED 0.38
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1
InChIKey: KHCKFJXYWAIOFV-LFIBNONCSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 478.51, ALogP 4.61, HBA 7, HBD 1, PSA 106.24, QED 0.29
Compound (SMILES): CCOc1ccc(N2C(=O)S/C(=C\c3ccc(O)c(OCC)c3)C2=O)cc1
InChIKey: ZOSLDNIESADKSQ-PDGQHHTCSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.44, ALogP 4.43, HBA 6, HBD 1, PSA 76.07, QED 0.74
Compound (SMILES): Cl.OC(COc1ccc2ccccc2c1)CN1CCOCC1
InChIKey: XBNWBUPHURMDAP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.36, ALogP 1.91, HBA 4, HBD 1, PSA 41.93, QED 0.91
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1
InChIKey: UWPVCRCVQCPTCT-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 318.38, ALogP 4.24, HBA 3, HBD 0, PSA 46.34, QED 0.71
Compound (SMILES): CC(C)NC(=O)CC(=O)NN=C1CCCCC1
InChIKey: NPBBLIKFLHXCBQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 239.32, ALogP 1.34, HBA 3, HBD 2, PSA 70.56, QED 0.57
Compound (SMILES): CCC(C(=O)NC1CCC(C)CC1)n1nc(C)c2sc3ccccc3c2c1=O
InChIKey: NTBWKIMWANLYSU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.54, ALogP 4.57, HBA 5, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): CN(C)c1nc2n(c(=S)n1)CCS2
InChIKey: HYNCORWTOFTZSS-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 214.32, ALogP 1.18, HBA 6, HBD 0, PSA 33.95, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: ZMHOJJPSAZCIFE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.53, ALogP 2.18, HBA 6, HBD 1, PSA 94.17, QED 0.7
Compound (SMILES): CC(C)CNC(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: XVGIBMLXIPQOFR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 305.23, ALogP 3.25, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): N#CCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc21
InChIKey: PKEOVUCLDMORNJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.84, ALogP 2.26, HBA 8, HBD 0, PSA 96.93, QED 0.67
Compound (SMILES): CNc1oc(Cc2cccc3ccccc23)nc1C#N
InChIKey: OGTJYRJYARNVAZ-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 263.3, ALogP 3.33, HBA 4, HBD 1, PSA 61.85, QED 0.79
Compound (SMILES): O=C1Nc2cc(C(=O)NCCCN3CCCC3)ccc2S/C1=C\c1ccccc1
InChIKey: YIODTSALUWLVEW-QNGOZBTKSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.54, ALogP 3.99, HBA 4, HBD 2, PSA 61.44, QED 0.56
Compound (SMILES): CCCn1c(N2CCN(C(=O)N3CCCCC3)CC2)nc2ccccc21.Cl
InChIKey: FKSLLOHRDGNTDJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.49, ALogP 3.17, HBA 4, HBD 0, PSA 44.61, QED 0.85
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccccc1F)N(Cc1ccco1)CC1CCCO1
InChIKey: YUEHBYHERLEJFD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.5, ALogP 3.93, HBA 7, HBD 0, PSA 69.21, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)C=C2
InChIKey: ZRRGOUHITGRLBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 2074.9 nM (pChEMBL 5.679999828338623)
Descriptors: MW 211.2, ALogP 1.35, HBA 4, HBD 0, PSA 77.28, QED 0.52
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1[nH]nc2ccccc12
InChIKey: NJNLSGPSIZXUHL-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 283.31, ALogP 2.67, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCCCn3c(=O)[nH]c4ccsc4c3=O)CC2)cc1
InChIKey: QOSMBLKSKMBPJS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 442.54, ALogP 2.28, HBA 7, HBD 1, PSA 87.64, QED 0.57
Compound (SMILES): CC(C)CCNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: FVRXTZNXHBEBBK-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 372.49, ALogP 3.21, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)c1OC
InChIKey: FWZXAFVNVQVFNB-PTNGSMBKSA-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 415.49, ALogP 3.73, HBA 6, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): CCN1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1
InChIKey: ZQANQZLXKMYHOU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 318.45, ALogP 1.68, HBA 5, HBD 1, PSA 59.37, QED 0.92
Compound (SMILES): O=C(COC(=O)c1ccco1)c1ccc2ccccc2c1
InChIKey: UPNRZEIUEBUTFM-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 280.28, ALogP 3.47, HBA 4, HBD 0, PSA 56.51, QED 0.54
Compound (SMILES): Cc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2)cc1
InChIKey: JYMNKQGRBJXPFR-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.46, ALogP 5.04, HBA 4, HBD 1, PSA 39.08, QED 0.5
Compound (SMILES): O=C(CCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccccc1Cl
InChIKey: JBLLRHPBBBACLD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 15047 nM (pChEMBL 4.820000171661377)
Descriptors: MW 390.78, ALogP 3.39, HBA 6, HBD 1, PSA 115.61, QED 0.32
Compound (SMILES): O=C(Nc1cccc(O)c1)C(=O)Nc1ccccn1
InChIKey: CSFSBBOINZNDGR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 257.25, ALogP 1.36, HBA 4, HBD 3, PSA 91.32, QED 0.71
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)/C=C/c2ccccc2)cc1
InChIKey: YBYUBGJBSDTYAN-FMIVXFBMSA-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 280.33, ALogP 3.08, HBA 3, HBD 2, PSA 62.18, QED 0.39
Compound (SMILES): COC(=O)c1ccccc1NC(=O)COc1ccccc1
InChIKey: DJNDEMVSWNRGSC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 28630 nM (pChEMBL 4.539999961853027)
Descriptors: MW 285.3, ALogP 2.49, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2c(=O)[nH]c3c(C(=O)NCC4CCCO4)sc(=S)n3c2c1
InChIKey: MECXGYRSDFGDBY-UHFFFAOYSA-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 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 508.63, ALogP 3.45, HBA 7, HBD 3, PSA 104.7, QED 0.33
Compound (SMILES): O=C(c1cnc(N2CCCCC2)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1
InChIKey: MYCBZNRUIXKAMT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.52, ALogP 4.33, HBA 4, HBD 0, PSA 39.68, QED 0.63
Compound (SMILES): C=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1
InChIKey: KWSVYAVAJMLOSU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 407.47, ALogP 2.67, HBA 4, HBD 2, PSA 87.74, QED 0.66
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/CC)Nc2ccc(N(CC)CC)cc2)C1=O
InChIKey: GJGHQVXAHIPWOE-WUKNDPDISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.45, ALogP 2.87, HBA 5, HBD 2, PSA 81.75, QED 0.42
Compound (SMILES): CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)NCC(C)c4ccccc4)CC3)cc2NC1=O
InChIKey: DKBLVKXDEDBNMJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 487.65, ALogP 3.44, HBA 5, HBD 2, PSA 95.58, QED 0.65
Compound (SMILES): O=C(NCCc1csc(-c2cccnc2)n1)c1ccc(Br)o1
InChIKey: YVKGKOLEHWFHQS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.25, ALogP 3.53, HBA 5, HBD 1, PSA 68.02, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(CN3CCCC(C)C3)nc3ccccc32)cc1
InChIKey: BVXMDSNCCAOGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.52, ALogP 3.81, HBA 5, HBD 0, PSA 55.2, QED 0.69
Compound (SMILES): COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: KBKTWFGSMMBTFI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 458.97, ALogP 3.86, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): CC(C)C(=O)Nc1nnc(-c2ccccc2)o1
InChIKey: GDVOYKWIOAQFKF-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 231.25, ALogP 2.33, HBA 4, HBD 1, PSA 68.02, QED 0.88
Compound (SMILES): O=C(CSCc1nc2ccccc2[nH]1)Nc1ccc2ccccc2c1
InChIKey: UCPAPCWOXXMNFC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.44, ALogP 4.59, HBA 3, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: XPGZJKCKRXPGJI-KTKRTIGZSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 413.86, ALogP 2.88, HBA 4, HBD 2, PSA 89.95, QED 0.74
Compound (SMILES): CCCN(CC1CC1)C(=O)CSc1ncnc2sccc12
InChIKey: BVQOVUVCWVBRGO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.47, ALogP 3.43, HBA 5, HBD 0, PSA 46.09, QED 0.58
Compound (SMILES): Cc1nnc(SCC(=O)c2ccc(C(C)C)cc2)s1
InChIKey: RXLQCIXZUVOSII-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 292.43, ALogP 3.94, HBA 5, HBD 0, PSA 42.85, QED 0.62
Compound (SMILES): FC(F)(F)c1cc(-c2ccccc2)nc(N2CCCCC2)n1
InChIKey: RSNMKALYDFYCHF-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. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.32, ALogP 4.15, HBA 3, HBD 0, PSA 29.02, QED 0.83
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N3CCC(C(=O)OCC)CC3)C2=O)cc1
InChIKey: WLRBRLHIZWBIQE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.46, ALogP 2.38, HBA 6, HBD 0, PSA 76.15, QED 0.53
Compound (SMILES): CCOc1ccc2c(c1)S/C(=C\c1cccs1)C(=O)N2
InChIKey: OGMGVTYAWCGHHP-ZROIWOOFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.41, ALogP 4.23, HBA 4, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CCCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: SZNMBZTVGLKOCT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 312.39, ALogP 1.45, HBA 4, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): N#C/C(=C\c1ccc(OC(=O)c2cccs2)cc1)c1nc2ccccc2[nH]1
InChIKey: VREDDKIROIPOFU-NTCAYCPXSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 3215 nM (pChEMBL 5.489999771118164)
Descriptors: MW 371.42, ALogP 4.91, HBA 5, HBD 1, PSA 78.77, QED 0.31
Compound (SMILES): O=C(CCl)Nc1ccc(Sc2ccc(NC(=O)CCl)cc2)cc1
InChIKey: BNJPNTRUYDXTGI-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 3679 nM (pChEMBL 5.429999828338623)
Descriptors: MW 369.27, ALogP 4.19, HBA 3, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCc2ccccc21
InChIKey: PNDJSCUNXBXHJX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.17, ALogP 2.14, HBA 4, HBD 0, PSA 55.2, QED 0.85
Compound (SMILES): COC(=O)c1cc2occc2n1CC(=O)Nc1ccc(C)cc1Cl
InChIKey: COOFFMILKQOHAR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 346.77, ALogP 3.62, HBA 5, HBD 1, PSA 73.47, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)C(c1cc3ccccc3oc1=O)=NC(C)(C)C2
InChIKey: SNICUMZYPOCXCO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 363.41, ALogP 3.98, HBA 5, HBD 0, PSA 61.03, QED 0.66
Compound (SMILES): O=S(=O)(Nc1ccc(Br)cc1)c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: FXEDFZWVCUAWEQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 428.31, ALogP 4.79, HBA 3, HBD 2, PSA 74.85, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(C(C)=O)c2)cc1
InChIKey: IODOGULBOTVHOM-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 376.43, ALogP 2.16, HBA 5, HBD 1, PSA 92.78, QED 0.75
Compound (SMILES): CC1(C)CC2=Nc3ncnn3C(c3ccccn3)C2=C(O)C1
InChIKey: DHVXJGAIWJIJOA-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 295.35, ALogP 2.98, HBA 6, HBD 1, PSA 76.19, QED 0.88
Compound (SMILES): COc1ccccc1NC(=O)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F
InChIKey: BEHFSWGMVGJJES-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.38, ALogP 4.87, HBA 2, HBD 2, PSA 57.36, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: PIMBKNQXYLCURE-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 22781 nM (pChEMBL 4.639999866485596)
Descriptors: MW 396.86, ALogP 1.62, HBA 7, HBD 1, PSA 101.49, QED 0.78
Compound (SMILES): COc1cccc(CNC(=O)Cn2cc3c(n2)CCCC3)c1
InChIKey: LUSHEDJCRQQMDS-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 299.37, ALogP 2.09, HBA 4, HBD 1, PSA 56.15, QED 0.92
Compound (SMILES): COc1ccc(-c2cn3nc(SCC(=O)NCC4CCCO4)ccc3n2)cc1
InChIKey: JPCSYHPZYQIDIP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.49, ALogP 2.79, HBA 7, HBD 1, PSA 77.75, QED 0.62
Compound (SMILES): CCc1ccc(NC(=O)NCCN2CCc3ccccc3C2)cc1
InChIKey: CECBTDTUWICXFJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.44, ALogP 3.43, HBA 2, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): O=C(NCCc1ccccc1)C1CCN(Cc2ccccc2F)CC1.O=C(O)C(=O)O
InChIKey: KWUGDWWGDYWGSR-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 340.44, ALogP 3.4, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)Nc1nc2c(s1)COc1ccccc1-2
InChIKey: SOFDOEVVWFKEKK-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 400.48, ALogP 3.51, HBA 6, HBD 1, PSA 85.36, QED 0.71
Compound (SMILES): O=C(COC(=O)/C=C/c1ccco1)Nc1cccc([N+](=O)[O-])c1
InChIKey: VAZOCERXUAXWJG-VOTSOKGWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.27, ALogP 2.38, HBA 6, HBD 1, PSA 111.68, QED 0.38
Compound (SMILES): COc1cc(C2C3=C(O)CCCC3=Nc3nn(-c4ccccc4)c(O)c32)ccc1OC(C)=O
InChIKey: WUQSDNURANWAJJ-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 = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 445.48, ALogP 4.73, HBA 8, HBD 2, PSA 106.17, QED 0.44
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1OCc1ccc(Cl)cc1
InChIKey: KTEBPSGHRONEGH-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 482.92, ALogP 3.65, HBA 6, HBD 0, PSA 89.29, QED 0.48
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: HBMGBILBDPCVRB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.47, ALogP 2.26, HBA 6, HBD 1, PSA 94.17, QED 0.77
Compound (SMILES): Cc1cccc(OCCCn2c(CO)nc3ccccc32)c1
InChIKey: SRPNQXIGQJWRRX-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 296.37, ALogP 3.31, HBA 4, HBD 1, PSA 47.28, QED 0.71
Compound (SMILES): CCOC(=O)c1oc2ccc3c(c2c1C)C(=O)CC1(CCN(C(=O)OCC)CC1)O3
InChIKey: CCLRXFUGTHWDSU-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 415.44, ALogP 3.87, HBA 7, HBD 0, PSA 95.28, QED 0.7