lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)N1CCN(c2ncccn2)CC1
InChIKey: XRUDSXVMQGIJNZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.87, ALogP 2.88, HBA 5, HBD 1, PSA 53.85, QED 0.52
Compound (SMILES): COC(=O)C(C)N(C(=O)c1cccc(Cl)c1)c1c(C)cccc1C
InChIKey: JZQRVFXZHUSDFR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.83, ALogP 4.17, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CC1=C(C(=O)OC2CCCCCCC2)C(c2cccc(O)c2)NC(=O)N1
InChIKey: HKFMJBJVFWZYBL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.44, ALogP 3.68, HBA 4, HBD 3, PSA 87.66, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: WYBHFUAXFSOQRU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 371.46, ALogP 3.2, HBA 4, HBD 2, PSA 78.51, QED 0.87
Compound (SMILES): O=C(COc1ccccc1)Nc1ncccn1
InChIKey: FZEPYFAZVQKULV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 229.24, ALogP 1.49, HBA 4, HBD 1, PSA 64.11, QED 0.86
Compound (SMILES): CC(C)CC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: QGEXXUFSKMJFCT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.38, ALogP 3.4, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)CNC2CCCCCC2)c1.O=C(O)C(=O)O
InChIKey: ACRUGDSXYJAFCW-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 381.54, ALogP 2.97, HBA 4, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): CCCCn1c(N(CCOC(C)=O)C(C)=O)nc2ccccc21
InChIKey: DNYRRGNGJKAXJT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.39, ALogP 2.75, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): O=C(Cn1cc2c(n1)CCCC2)NC1CCCCCC1
InChIKey: TXLOQRLZAYZTPA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.4, ALogP 2.6, HBA 3, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCc3cc(OC)ccc3OC)c(C)o2)cc1
InChIKey: QOGTVSLRCXZCNO-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 488.56, ALogP 2.95, HBA 8, HBD 1, PSA 116.96, QED 0.44
Compound (SMILES): Cc1cc(OC(=O)c2ccccc2Br)cc(=O)n1C
InChIKey: SNKNQSBAOHNRKD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 322.16, ALogP 2.68, HBA 4, HBD 0, PSA 48.3, QED 0.8
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1C
InChIKey: BRHWBRCMHMTRRJ-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 384.39, ALogP 2.26, HBA 6, HBD 1, PSA 105.77, QED 0.6
Compound (SMILES): CCn1c(S)nnc1-c1cc(-c2cccc(OC)c2)nc2ccccc12
InChIKey: DZRFPJVDPBMAKB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 362.46, ALogP 4.48, HBA 6, HBD 1, PSA 52.83, QED 0.54
Compound (SMILES): Nc1c(NCc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIKey: NVWATUJGRHJHMC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.37, ALogP 1.78, HBA 5, HBD 3, PSA 92.91, QED 0.67
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1Cl)C(=O)OCc1nc(O)c2c(-c3ccccc3Cl)csc2n1
InChIKey: XGIODUFWIZKLHP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 530.43, ALogP 5.87, HBA 7, HBD 2, PSA 101.41, QED 0.29
Compound (SMILES): CC1=CC2=NC(=O)/C(=C\c3cccn3CCOc3ccccc3C)C(=N)N2O1
InChIKey: WZIBIITYIIVRJQ-RPAYCJQNSA-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 376.42, ALogP 3.33, HBA 5, HBD 1, PSA 79.91, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(Cn2cnc3ccccc32)NC(=O)NC1c1cc(C)ccc1C
InChIKey: PFTNYGXOEAEAID-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 404.47, ALogP 3.52, HBA 5, HBD 2, PSA 85.25, QED 0.64
Compound (SMILES): CN(C)c1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1
InChIKey: XQOROTLNRPWWEL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.31, ALogP 1.65, HBA 7, HBD 2, PSA 110.21, QED 0.64
Compound (SMILES): Cc1cccc(Oc2sc(C(=O)c3ccccc3)c(N)c2C#N)c1C
InChIKey: DFYNSFFSQKYQTH-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 348.43, ALogP 4.84, HBA 5, HBD 1, PSA 76.11, QED 0.68
Compound (SMILES): O=C(c1cccs1)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: CUVGAMMYRIPWBL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.51, ALogP 3.86, HBA 3, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: BICBSDHCADVBOF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 296.37, ALogP 2.74, HBA 3, HBD 1, PSA 48.47, QED 0.93
Compound (SMILES): Cc1cc(C)c2c(C)nn(C3CCCCC3)c2n1
InChIKey: JTKOXSMVRIQUKP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 243.35, ALogP 3.86, HBA 3, HBD 0, PSA 30.71, QED 0.76
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3nc(-c4ccccn4)cc(C(=O)NCCN(C)Cc4ccccc4)c3c2)CC1
InChIKey: RJWIXZYMUAWTFI-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91170 nM (pChEMBL 4.039999961853027)
Descriptors: MW 557.72, ALogP 4.58, HBA 6, HBD 1, PSA 95.5, QED 0.32
Compound (SMILES): CC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccoc3)[C@H]2C1
InChIKey: LPYIGKHKQBNYRP-DLBZAZTESA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.4, ALogP 2.41, HBA 6, HBD 1, PSA 113.77, QED 0.89
Compound (SMILES): COc1ccccc1/C=C1\C(=O)Nc2ccccc21
InChIKey: NEQZEVOPIKSAJP-RAXLEYEMSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 251.29, ALogP 3.19, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CCN(C(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)c1ccccc1F
InChIKey: JPYOFJHQSDIELP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.49, ALogP 4.3, HBA 5, HBD 0, PSA 55.2, QED 0.66
Compound (SMILES): Cc1ccc(N=C(S)Nc2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1
InChIKey: CFLZPFMJVSCHFA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 507.64, ALogP 4.62, HBA 6, HBD 3, PSA 97.49, QED 0.2
Compound (SMILES): S=C(NN=C1C2CC3CC(C2)CC1C3)Nc1ccccc1
InChIKey: SXMZAYIWZDEIJS-MNDPQUGUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.44, ALogP 3.79, HBA 2, HBD 2, PSA 36.42, QED 0.64
Compound (SMILES): COc1nc(NCc2ccco2)nc(NC2CCCCC2)n1
InChIKey: LALMMNXZIKYVQE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.37, ALogP 2.83, HBA 7, HBD 2, PSA 85.1, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CC2Nc3cccc4cccc(c34)NC2=O)cc1
InChIKey: QJFUPNCWTKRSMK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 388.43, ALogP 3.56, HBA 4, HBD 4, PSA 99.33, QED 0.55
Compound (SMILES): Cc1c([N+](=O)[O-])cc(C(=O)Oc2cccc(C(=S)N3CCOCC3)c2)cc1[N+](=O)[O-]
InChIKey: CGOPXBZJVUGHRM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.43, ALogP 3.04, HBA 8, HBD 0, PSA 125.05, QED 0.23
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)cc1
InChIKey: BFPCOGOKXHAMPN-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 484.34, ALogP 4.93, HBA 6, HBD 0, PSA 81.09, QED 0.37
Compound (SMILES): CC12c3ccccc3C(c3ccccc31)C1C(=O)N(Cc3cccnc3)C(=O)C12
InChIKey: NZLIGRCYDBUJOC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 380.45, ALogP 3.65, HBA 3, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): Cn1c(-c2cccc(Br)c2)cnc1NCc1cccc(F)c1
InChIKey: BTTWEUPITDMCCA-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.23, ALogP 4.6, HBA 3, HBD 1, PSA 29.85, QED 0.74
Compound (SMILES): Cc1ccc(OCc2ccc(C(=O)O)o2)cc1C
InChIKey: LLEWJDBXUXGLSS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 1746 nM (pChEMBL 5.760000228881836)
Descriptors: MW 246.26, ALogP 3.17, HBA 3, HBD 1, PSA 59.67, QED 0.9
Compound (SMILES): CCOC(=O)CSc1nc(-c2ccc(C)cc2C)cc(-c2ccccc2)c1C#N
InChIKey: VZEGOPWBPUPYGQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 402.52, ALogP 5.56, HBA 5, HBD 0, PSA 62.98, QED 0.4
Compound (SMILES): CC(=O)N1CCN(C(=O)C2(NC(=O)Nc3ccc(C)cc3)CCCCC2)CC1
InChIKey: NANCSMIHDBDNIR-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 386.5, ALogP 2.51, HBA 3, HBD 2, PSA 81.75, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H]2CN3C(=O)N(C)c4ccccc4C3=N2)CC1
InChIKey: OULFYKAESNCMFJ-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.5, ALogP 2.52, HBA 5, HBD 0, PSA 51.62, QED 0.78
Compound (SMILES): CC(=O)Cc1cc(O)c2ccccc2c1OC(=O)c1ccc(Br)cc1
InChIKey: JJGOINSUTXOPDH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.24, ALogP 4.66, HBA 4, HBD 1, PSA 63.6, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)ccc1F
InChIKey: VGXKJHBLDVCHFD-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 526.39, ALogP 5.03, HBA 4, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): CCn1c(C)cc(=S)c2ccccc21
InChIKey: YKLVWFGFWFDDQF-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 203.31, ALogP 3.7, HBA 2, HBD 0, PSA 4.93, QED 0.64
Compound (SMILES): CC(C)CNC(=S)NC(=O)c1ccc(F)cc1
InChIKey: IPDZZZRJXXXVQA-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 254.33, ALogP 2.09, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)Cn3nnc(-c4ccccc4F)n3)cc2)CC1
InChIKey: JVDYQVDVPIQLTK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 458.52, ALogP 2.54, HBA 7, HBD 1, PSA 110.08, QED 0.61
Compound (SMILES): Br.CC(=O)Nc1nc(C)c(-c2csc(Nc3ccccn3)n2)s1
InChIKey: MLHAYSJHCPVGKV-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 331.43, ALogP 3.67, HBA 7, HBD 2, PSA 79.8, QED 0.76
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccccc1
InChIKey: DIHWMXSCKBJTOT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.47, ALogP 3.62, HBA 6, HBD 3, PSA 107.97, QED 0.44
Compound (SMILES): O=C(Cn1nc(Cc2ccncc2)c2ccccc2c1=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: OTTUXBCGUDUXKO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.49, ALogP 1.96, HBA 7, HBD 0, PSA 101.54, QED 0.45
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(C)cc3)[n+](-c3ccccc3)c(-c3ccc(C)cc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: YCEOWBGZYUGJRZ-UHFFFAOYSA-M
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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 426.58, ALogP 7.89, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1/C=C1/C(=O)NC(=O)N(c2cc(C)cc(C)c2)C1=O
InChIKey: DMBNRBIUHRYQFY-UNOMPAQXSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1763 nM (pChEMBL 5.75)
Descriptors: MW 416.44, ALogP 2.85, HBA 5, HBD 1, PSA 99.15, QED 0.61
Compound (SMILES): Cc1cc(C)c2nc(NCCCNC(S)=NCCCN(C)C)c(C#N)cc2c1
InChIKey: JVTNDMKNITVUSK-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 398.58, ALogP 3.35, HBA 5, HBD 3, PSA 76.34, QED 0.26
Compound (SMILES): O=C(c1cc(-c2ccc(O)cc2)on1)N1CCCC1
InChIKey: SKZKTUMFJUGQNK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 258.28, ALogP 2.28, HBA 4, HBD 1, PSA 66.57, QED 0.9
Compound (SMILES): N#Cc1c(-c2ccccc2)ccn(Cc2ccccc2Cl)c1=O
InChIKey: BNGACOPVHHVVGI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.78, ALogP 4.09, HBA 3, HBD 0, PSA 45.79, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1C
InChIKey: XRPSWQNIAPMJPD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 269.3, ALogP 2.18, HBA 4, HBD 1, PSA 77.57, QED 0.4
Compound (SMILES): CCN1CCN(C(=O)CCCn2c(C)c3cnn(-c4ccccc4)c(=O)c3c2C)CC1
InChIKey: VNWNOYWWLZPGBM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 421.55, ALogP 2.75, HBA 6, HBD 0, PSA 63.37, QED 0.61
Compound (SMILES): CSC1(SC2=NCCN2)SC2(NCCN2)S1
InChIKey: XCQBEENDHMMMRU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.5, ALogP 0.94, HBA 8, HBD 3, PSA 48.45, QED 0.66
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(NC(=O)CSc4ccccc4)cc3)nc2c1
InChIKey: OEOSEBFAZSNGNI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.48, ALogP 5.27, HBA 3, HBD 2, PSA 57.78, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCc2ccco2)cc1
InChIKey: YHLJDYHFZNAZDF-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.56, ALogP 4.91, HBA 4, HBD 1, PSA 79.62, QED 0.41
Compound (SMILES): C=CCn1c(=O)c(C(=O)Nc2ccccc2C(=O)OCC)c(O)c2ccccc21
InChIKey: BFQNYSMQWMTSJZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.41, ALogP 3.32, HBA 6, HBD 2, PSA 97.63, QED 0.5
Compound (SMILES): Oc1ccnc(SCCC(F)=C(F)F)n1
InChIKey: IBWHQGGCJZFUKJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 236.22, ALogP 2.74, HBA 4, HBD 1, PSA 46.01, QED 0.64
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ccccc21
InChIKey: BDPKMKPXVKPVIV-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 320.78, ALogP 1.44, HBA 5, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): CCc1cc(=O)oc2cc(C)cc(OC(=O)c3ccco3)c12
InChIKey: NNRFLFDXJXSWIV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.29, ALogP 3.48, HBA 5, HBD 0, PSA 69.65, QED 0.42
Compound (SMILES): CCCN1CCN(CCCNC(=O)c2cc3c(=O)n(CC)c4ccccc4c3s2)CC1
InChIKey: BQJBVELWGBZEOM-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.61, ALogP 3.38, HBA 6, HBD 1, PSA 57.58, QED 0.55
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(NC(=O)N3CCSc4ccccc43)cc2)cc1
InChIKey: ONERRPWYMYKCRM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.53, ALogP 4.77, HBA 4, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): O=C(Nc1nc(-c2cccs2)cs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: XZTHDYTWCKVIQR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.58, ALogP 4.3, HBA 6, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): Nc1nc(C2CC2)c(Sc2sc(N)nc2C2CC2)s1
InChIKey: SEUQSBBGEOQXPO-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 310.47, ALogP 3.67, HBA 7, HBD 2, PSA 77.82, QED 0.9
Compound (SMILES): CCCCNC(=O)C1CC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)cc1
InChIKey: CCWQAMOTCJAITQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.49, ALogP 3.71, HBA 4, HBD 1, PSA 67.87, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)NN=C(N)S)cc1
InChIKey: BYAGKDFVWUPNFH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 261.33, ALogP 0.13, HBA 4, HBD 3, PSA 93.78, QED 0.31
Compound (SMILES): CCc1ccc(-n2nc(C)c3c(C(=O)Nc4cc(OC)cc(OC)c4)cc(C)nc32)cc1
InChIKey: RNABMFPSPFHIDP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.51, ALogP 4.87, HBA 6, HBD 1, PSA 78.27, QED 0.47
Compound (SMILES): Cc1nonc1C1CCCN1C(=O)c1cc(COc2ccc(F)cc2F)on1
InChIKey: IZHLWSPPQOOUAR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 390.35, ALogP 3.2, HBA 7, HBD 0, PSA 94.49, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(c4ccncc4)C3)CC2)cc1
InChIKey: ZTSIRRAKTZUAOB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.48, ALogP 3.61, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: PMQPWUPXHSFOLR-NMMRILNBSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 492.62, ALogP 7.11, HBA 3, HBD 2, PSA 67.43, QED 0.28
Compound (SMILES): CCOC(=O)CCCCCN(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: URLKMWVWDMKVHD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.51, ALogP 3.91, HBA 6, HBD 0, PSA 106.82, QED 0.22
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1cccc(N)c1
InChIKey: UVELTHPUYZPJPI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.36, ALogP 3.65, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(CSc2ccccn2)c1
InChIKey: GQTCSMGQSAROJY-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 437.52, ALogP 4.03, HBA 8, HBD 1, PSA 107.46, QED 0.51
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(C(c2ccccc2)N2CCC(C)CC2)c1C
InChIKey: CNXCLIIWQKBUJL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.57, ALogP 6.03, HBA 4, HBD 1, PSA 45.48, QED 0.56
Compound (SMILES): COCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(C)nn12
InChIKey: OKABRALYGJRZLU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.4, ALogP 0.57, HBA 8, HBD 3, PSA 122.54, QED 0.39
Compound (SMILES): C=C1CSc2nc3ccccc3c(=O)n21
InChIKey: MUZVXQJHKZMQAI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 216.26, ALogP 1.97, HBA 4, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): Cc1ccc2nnc(Cl)n2n1
InChIKey: NLSOOCAKGQUMNE-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 168.59, ALogP 1.09, HBA 4, HBD 0, PSA 43.08, QED 0.59
Compound (SMILES): COc1cc(CNC(C)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1
InChIKey: LOGJTFUBUPRCNQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 444.34, ALogP 6.03, HBA 3, HBD 1, PSA 30.49, QED 0.46
Compound (SMILES): Cc1cccc(C)c1OCCOC(=O)c1[nH]nc2ccccc12
InChIKey: SRDACUQHYJZXOI-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 310.35, ALogP 3.42, HBA 4, HBD 1, PSA 64.21, QED 0.58
Compound (SMILES): Cc1cccc(N2CN(Cc3ccco3)CN=C2S)c1
InChIKey: GIEZVZLYJRFURT-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 287.39, ALogP 3.11, HBA 4, HBD 1, PSA 31.98, QED 0.88
Compound (SMILES): Cc1cccc(N2CCN(Cc3nc(-c4ccc(F)cc4F)oc3C)CC2)n1
InChIKey: QMFZSBKHXRKLNT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.43, ALogP 3.95, HBA 5, HBD 0, PSA 45.4, QED 0.68
Compound (SMILES): CCN1CCN(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)CC1
InChIKey: FJYRGLSZTAGKRG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.59, ALogP 1.63, HBA 7, HBD 1, PSA 95.75, QED 0.62
Compound (SMILES): CC(C)n1c(-c2cccs2)nc2ccccc21
InChIKey: LHBBKUPEXVSJOL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 242.35, ALogP 4.35, HBA 3, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): N#Cc1ccccc1NC(=O)c1ccc2c(c1)OCO2
InChIKey: JEXADLPVHOPOAK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 266.26, ALogP 2.54, HBA 4, HBD 1, PSA 71.35, QED 0.91
Compound (SMILES): O=S(=O)(NC(=S)NC1CCCCC1)c1ccccc1
InChIKey: KXTQOXUYGWFXGV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 298.43, ALogP 2.17, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): O=C(O)C(=O)O.OC(COCc1cccs1)CN1CCN(c2cccc(Cl)c2)CC1
InChIKey: DCRXEFGJFLFZRA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.91, ALogP 3.1, HBA 5, HBD 1, PSA 35.94, QED 0.82
Compound (SMILES): COc1ccc2oc(C(=O)OCC(=O)N3CC(C)CC(C)C3)c(C)c2c1
InChIKey: AFQDDUHBILLKAW-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 359.42, ALogP 3.41, HBA 5, HBD 0, PSA 68.98, QED 0.78