lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1
InChIKey: FARMGZOKGMKZCG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.46, ALogP 2.6, HBA 8, HBD 1, PSA 110.43, QED 0.44
Compound (SMILES): CCCOc1ccc(OCCN2CCCC(C)C2)cc1.O=C(O)C(=O)O
InChIKey: SACUENXDHFAEFE-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 277.41, ALogP 3.59, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CC(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(c1ccccc1)N1CCOCC1
InChIKey: USPWFJXZYJSGPH-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 384.44, ALogP 3.18, HBA 5, HBD 2, PSA 96.74, QED 0.59
Compound (SMILES): CC1=CC(=O)C=C(C)C1=NOC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: CFPDHOQNLVULIM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.27, ALogP 2.58, HBA 6, HBD 0, PSA 98.87, QED 0.37
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccc(F)c3)nc3cncnc32)c1
InChIKey: BHQYLDYTFJKICA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.36, ALogP 3.05, HBA 6, HBD 0, PSA 69.9, QED 0.56
Compound (SMILES): CCCCc1cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIKey: XKVXTJSSLWRHAP-NRFANRHFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 522.69, ALogP 3.94, HBA 8, HBD 1, PSA 118.89, QED 0.46
Compound (SMILES): Cc1ccc(-c2noc(CSc3nnnn3C3CCCCC3)n2)cc1
InChIKey: ARRWVANWYKVRSD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 356.46, ALogP 3.83, HBA 8, HBD 0, PSA 82.52, QED 0.64
Compound (SMILES): Fc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccoc2)cc1
InChIKey: ZNXMBDFSVCVSTI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.4, ALogP 5.05, HBA 2, HBD 1, PSA 32.17, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21
InChIKey: KQOICCGPGCHYFS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 489.53, ALogP 3.44, HBA 8, HBD 1, PSA 111.72, QED 0.42
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: KMDHGOHLKSZKSJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 391.45, ALogP 2.51, HBA 6, HBD 0, PSA 89.98, QED 0.53
Compound (SMILES): COc1cccc(NC(=O)Cc2nc(-c3ccccc3)sc2-c2ccc(C)cc2)c1
InChIKey: VZACJKLXQJTVFJ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.53, ALogP 5.98, HBA 4, HBD 1, PSA 51.22, QED 0.42
Compound (SMILES): O=C(NNc1ccc(C2CCCCC2)cc1)C(O)(c1ccccc1)c1cccs1
InChIKey: GHIYVFSXQCCCID-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 406.55, ALogP 5.18, HBA 4, HBD 3, PSA 61.36, QED 0.49
Compound (SMILES): COc1cc(-c2nnc(-c3cccs3)o2)cc(OC)c1OC
InChIKey: WHNGDECKALAFCR-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 318.35, ALogP 3.49, HBA 7, HBD 0, PSA 66.61, QED 0.72
Compound (SMILES): COc1ccc(-c2nnc(C3CCN(S(=O)(=O)c4ccccc4)CC3)o2)cc1
InChIKey: JTBQIFVNTKWECA-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 399.47, ALogP 3.31, HBA 6, HBD 0, PSA 85.53, QED 0.65
Compound (SMILES): C#CCOc1ccc(/C=C2/C(=O)ON=C2C)cc1Br
InChIKey: UHWYLOHCKOVBFW-YRNVUSSQSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  80670 nM (pChEMBL 4.0929999351501465)
Descriptors: MW 320.14, ALogP 2.78, HBA 4, HBD 0, PSA 47.89, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)cc1C
InChIKey: WILDHXRGZUISAT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 436.58, ALogP 4.94, HBA 5, HBD 1, PSA 75.19, QED 0.61
Compound (SMILES): CCOc1ccc(NC(=O)CN2CCN(CC(=O)c3ccc(OC)c(OC)c3)CC2)cc1
InChIKey: MONFQIMOODLDQU-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 = 100 nM (pChEMBL 7)
Descriptors: MW 441.53, ALogP 2.54, HBA 7, HBD 1, PSA 80.34, QED 0.57
Compound (SMILES): Cc1sc2nc(CSc3ccc([N+](=O)[O-])cc3)nc(O)c2c1C
InChIKey: OVXZYPKWQQSMKD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.42, ALogP 4.21, HBA 7, HBD 1, PSA 89.15, QED 0.43
Compound (SMILES): O=C(CSc1nccn1Cc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: ZBHXZMCRBBBTNP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 381.46, ALogP 3.43, HBA 6, HBD 1, PSA 65.38, QED 0.66
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)CC1
InChIKey: BAUHRDHHERHKGT-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 397.28, ALogP 2.46, HBA 5, HBD 0, PSA 76.15, QED 0.78
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccs1
InChIKey: UMPXBXLUYFPARH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.41, ALogP 2.52, HBA 4, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): Cc1ccc(-c2c3c(nc4sc(C(N)=O)c(N)c24)CCC3)cc1
InChIKey: DRPYRKMZIFCUIO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 323.42, ALogP 3.44, HBA 4, HBD 2, PSA 82, QED 0.76
Compound (SMILES): Cc1cccc2sc(N(Cc3cccnc3)C(=O)CCOc3ccccc3)nc12
InChIKey: JNPJRGLYAHNCQJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 403.51, ALogP 5, HBA 5, HBD 0, PSA 55.32, QED 0.44
Compound (SMILES): CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1ccoc1C
InChIKey: TZEXIGLDSOUIOV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.53, ALogP 4.22, HBA 9, HBD 1, PSA 95.07, QED 0.44
Compound (SMILES): Cc1cc([N+](=O)[O-])cc2c1NCC1CC=CC21
InChIKey: IABOMDLOTCVEFQ-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 230.27, ALogP 2.99, HBA 3, HBD 1, PSA 55.17, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(C2NS(=O)(=O)N=C3CCCCCN32)cc1
InChIKey: HFAFFKANHPJHCW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.36, ALogP 1.72, HBA 5, HBD 1, PSA 104.91, QED 0.66
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CCC(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)C1
InChIKey: SFKOSZOYPSOFIF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 482.58, ALogP 2.9, HBA 7, HBD 1, PSA 101.07, QED 0.61
Compound (SMILES): O=C1CC(c2cccc(Cl)c2)CC(=O)C1=CNc1ccccc1
InChIKey: PYTFLCMNFGRFDT-ATVHPVEESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.8, ALogP 4.35, HBA 3, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): Cc1cc(C)n2nc(SCn3nnc4ccccc4c3=O)nc2n1
InChIKey: SPMGUYCGRWBRLE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 339.38, ALogP 1.6, HBA 9, HBD 0, PSA 90.86, QED 0.52
Compound (SMILES): Cc1cc(O)c(C(c2cccc(F)c2)N2CCC(C)CC2)c(=O)n1Cc1ccco1
InChIKey: RLSVKWBWUSRTCQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.49, ALogP 4.46, HBA 5, HBD 1, PSA 58.61, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)c3c(n2)sc2c(O)cc(O)nc23)c(OC)c1
InChIKey: HPEICIGLBWLNLO-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 422.38, ALogP 4.96, HBA 7, HBD 2, PSA 84.7, QED 0.49
Compound (SMILES): COC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIKey: OTSJWCCQLXSSEL-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 396.49, ALogP 1.53, HBA 8, HBD 0, PSA 94.39, QED 0.54
Compound (SMILES): CNC(=O)Nc1ccccc1NC(=O)NC
InChIKey: INCYWRMYZYGPFA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 222.25, ALogP 1.19, HBA 2, HBD 4, PSA 82.26, QED 0.61
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)nnc1-c1cccs1
InChIKey: FETGTADJWBXPAL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 442.57, ALogP 4.49, HBA 8, HBD 1, PSA 86.11, QED 0.3
Compound (SMILES): O=C(O)CCn1cc(/C=C\C(=O)c2ccc(Cl)cc2)c(-c2cccc(Br)c2)n1
InChIKey: PYTRNXVWUCEWPD-TWGQIWQCSA-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 459.73, ALogP 5.34, HBA 4, HBD 1, PSA 72.19, QED 0.38
Compound (SMILES): O=[N+]([O-])c1c(NCCO)cc(N2CCCCC2)c2nonc12
InChIKey: GAIBEXYPWQHFBN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.31, ALogP 1.53, HBA 8, HBD 2, PSA 117.56, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)cc1
InChIKey: HKOYNBAGOQDKCG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.43, ALogP 3.63, HBA 5, HBD 0, PSA 57.53, QED 0.59
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)N2CCc3ccccc3C2)cc1
InChIKey: BYPHTDJISJLALW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.46, ALogP 2.65, HBA 6, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): COc1ccc(NC(=S)N(Cc2ccc(C(=O)O)cc2)Cc2ccc(OC)c(OC)c2)cc1
InChIKey: ZYTWVJQZHKUQJM-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 466.56, ALogP 4.81, HBA 5, HBD 2, PSA 80.26, QED 0.44
Compound (SMILES): Cc1ccc([S+]([O-])Cc2ccc(C(=O)NC3CCCCCC3)o2)cc1
InChIKey: BTWZUAZZRJTPGE-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 359.49, ALogP 4.35, HBA 3, HBD 1, PSA 65.3, QED 0.64
Compound (SMILES): CCc1c(C)sc(NC(=O)OC)c1C(=O)N1CCCCC1
InChIKey: DTQAWNDSGCAZEY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.42, ALogP 3.42, HBA 4, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): Cc1ccc(SCn2nnc3ccccc3c2=O)c(C)c1
InChIKey: DYWKIVFIGFWBAF-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 297.38, ALogP 3.16, HBA 5, HBD 0, PSA 47.78, QED 0.7
Compound (SMILES): Clc1ccccc1CN1CCSCC1
InChIKey: ZCSOOSSGZBVQFR-UHFFFAOYSA-N
Target: Cytochrome P450 2A13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16696
Assay: Binding affinity to full length recombinant truncated non-catalytic N-terminal transmembrane helix containing C-terminal 4xHis tagged human CYP2A13dH expressed in Escherichia coli by HTS assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 227.76, ALogP 2.89, HBA 2, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2c(C)nc3ncnn3c2O)cc1
InChIKey: AYNAJKWJNSDNCI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67527 nM (pChEMBL 4.171000003814697)
Descriptors: MW 333.37, ALogP 1.5, HBA 7, HBD 2, PSA 109.48, QED 0.75
Compound (SMILES): O=C(NCc1cccnc1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2F)CC1
InChIKey: ZOEIJVFWTVNRJZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 451.5, ALogP 2.11, HBA 6, HBD 2, PSA 90.71, QED 0.54
Compound (SMILES): CC(c1ccco1)N(C(=O)c1cc(Cl)cc(Cl)c1)c1ccccn1
InChIKey: IDDKKPCMEWUYBH-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 361.23, ALogP 5.39, HBA 3, HBD 0, PSA 46.34, QED 0.63
Compound (SMILES): COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3ccc(OC)cc3)nc21
InChIKey: DSXFDWWNKXCVIV-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.41, ALogP 3.58, HBA 8, HBD 0, PSA 88.36, QED 0.43
Compound (SMILES): COC(=O)c1ccc2ccn(CC(=O)NC(C)C)c2c1
InChIKey: VGWUXHLTKZAJRI-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 274.32, ALogP 1.95, HBA 4, HBD 1, PSA 60.33, QED 0.87
Compound (SMILES): O=C(O)C(F)(F)F.O=C1C(Cc2ccccc2)Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N1Cc1ccccc1
InChIKey: UAUFGMOQUZAOSO-UHFFFAOYSA-N
Target: Multidrug resistance protein CDR1 (SINGLE PROTEIN), Candida albicans
UniProt: P43071
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  14700 nM (pChEMBL 4.833000183105469)
Descriptors: MW 490.61, ALogP 4.37, HBA 6, HBD 1, PSA 64.6, QED 0.43
Compound (SMILES): CCN(CC)CCCn1c(=S)[nH]c2cc(Cl)ccc2c1=O
InChIKey: RRCRZASBAQEBEE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.87, ALogP 3.44, HBA 4, HBD 1, PSA 41.03, QED 0.83
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cccnc2SC)CC1
InChIKey: QWXRLYLZSMIMDI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 323.42, ALogP 2.15, HBA 5, HBD 1, PSA 71.53, QED 0.86
Compound (SMILES): Cc1sc(-c2ccncc2)nc1OC(=O)c1ccccc1
InChIKey: DAZQKQSJUMTKGR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 296.35, ALogP 3.73, HBA 5, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): COc1ccc(Cl)cc1C(=O)N1CCN(c2ccccn2)CC1
InChIKey: QABSANMQMALING-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.8, ALogP 2.71, HBA 4, HBD 0, PSA 45.67, QED 0.87
Compound (SMILES): O=C(CC1OC(=O)c2ccccc21)NC1CCCCC1
InChIKey: QRHSSMNNHRFKTN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 273.33, ALogP 2.74, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CCOc1cc2[nH]c(=S)n(CCCOC)c(=O)c2cc1OCC
InChIKey: WBCIAHUEWFZRQG-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 338.43, ALogP 2.89, HBA 6, HBD 1, PSA 65.48, QED 0.59
Compound (SMILES): N#CCSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCC1)Cc1ccccc1-2
InChIKey: LNICWXVJNSREIV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 413.55, ALogP 4.94, HBA 5, HBD 0, PSA 58.68, QED 0.45
Compound (SMILES): O=C(c1ccco1)N1CCCC(c2nc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)no2)C1
InChIKey: ZPIQTKFMNQCPAX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  5510 nM (pChEMBL 5.258999824523926)
Descriptors: MW 492.56, ALogP 3.83, HBA 7, HBD 1, PSA 118.54, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)cc1
InChIKey: BCIQMVUVOUJOAB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 339.4, ALogP 2.89, HBA 5, HBD 0, PSA 66.69, QED 0.49
Compound (SMILES): Cc1cc(C)n2nc(C(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)nc2n1
InChIKey: USCHYPGJLLLCNH-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 436.5, ALogP 2.82, HBA 7, HBD 1, PSA 109.56, QED 0.52
Compound (SMILES): Cc1c(Nc2cc(N3CCCC(C)C3)c3nonc3c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C
InChIKey: ISNDZBHOIDJLRT-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.5, ALogP 3.91, HBA 10, HBD 1, PSA 124.26, QED 0.35
Compound (SMILES): Nc1nccnc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: CJRFNNMEFCDKAG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.46, ALogP 1.03, HBA 8, HBD 2, PSA 144.58, QED 0.66
Compound (SMILES): CCCOC1CCCN(C(=O)CCc2nnc(CCCCc3ccccc3)o2)C1
InChIKey: QKRIUMSRESXBPR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.54, ALogP 3.99, HBA 5, HBD 0, PSA 68.46, QED 0.53
Compound (SMILES): CN1CCCc2cc3c(C(F)(F)F)cc(=O)oc3nc21
InChIKey: DFTKAPQWXBEJOB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.24, ALogP 2.59, HBA 4, HBD 0, PSA 46.34, QED 0.75
Compound (SMILES): Cc1nc2nc(-c3ccccc3)cc(O)n2n1
InChIKey: ZQRPTUWOEBVAFY-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 226.24, ALogP 1.81, HBA 5, HBD 1, PSA 63.31, QED 0.69
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)NC3CCCC3)ccc21
InChIKey: BMZHQIUWTADJER-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 366.44, ALogP 1.66, HBA 4, HBD 2, PSA 103.78, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1Cl
InChIKey: OGCVGDICTLSPMO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 289.72, ALogP 3.63, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: NPTZNBFQWMQHKP-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 270.29, ALogP 2.57, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): CNC(=O)c1c(C)nc(S)c(C#N)c1-c1ccco1
InChIKey: KLUFAKZRCDROLR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.32, ALogP 2.17, HBA 5, HBD 2, PSA 78.92, QED 0.82
Compound (SMILES): Cc1ccc(NC(S)=NCc2ccc3[nH]c4c(c3c2)CCCC4)cc1
InChIKey: SPHWOEIHDLNOAK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 349.5, ALogP 5.25, HBA 1, HBD 3, PSA 40.18, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCC(C)C4)cc1
InChIKey: IUMQPGNMJZOGOU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.46, ALogP 2.92, HBA 6, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIKey: KLOILKVMEUFDEC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.54, ALogP 2.47, HBA 6, HBD 1, PSA 77.59, QED 0.64
Compound (SMILES): CC(C)CNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1
InChIKey: GSBQTPRMYPOLSO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 467.59, ALogP 1.63, HBA 7, HBD 1, PSA 105.25, QED 0.58
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)Cc3ccccc3)s2)c(OC)c1
InChIKey: ATFLVBASRFUFAE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.42, ALogP 3.4, HBA 6, HBD 1, PSA 73.34, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2cccs2)cc1
InChIKey: ALRFYNNXRDWKFF-QGOAFFKASA-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 407.45, ALogP 4.37, HBA 5, HBD 2, PSA 101.34, QED 0.36
Compound (SMILES): C1CCN=C(Nc2nc3c(s2)CCCC3)CC1
InChIKey: GHUOKLVMULNZKL-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 249.38, ALogP 3.41, HBA 4, HBD 1, PSA 37.28, QED 0.83
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1ccc(Br)cc1
InChIKey: GVLLDISRPAYZPJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.31, ALogP 5.68, HBA 4, HBD 2, PSA 62.22, QED 0.44
Compound (SMILES): CCCCc1cc(=O)oc2cc(O)ccc12
InChIKey: BPCUVPFNRWFFIJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 218.25, ALogP 2.84, HBA 3, HBD 1, PSA 50.44, QED 0.81
Compound (SMILES): COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)oc12
InChIKey: FJMOGFANZMUVGS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.99, ALogP 5.41, HBA 5, HBD 1, PSA 67.18, QED 0.48
Compound (SMILES): CCCCN1C(=O)/C(=C/C=C2\SCCN2C)SC1=S
InChIKey: LKHOSQNUTJPPBI-IEESQIRDSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.5, ALogP 3.05, HBA 5, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCN(CC(C)C)C2)C1
InChIKey: HFCAOQMJFHGRGW-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.45, ALogP 2.88, HBA 4, HBD 0, PSA 49.58, QED 0.86
Compound (SMILES): COc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1
InChIKey: PKXIHIBAQGCPAB-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 312.37, ALogP 2.78, HBA 4, HBD 1, PSA 50.8, QED 0.94
Compound (SMILES): COc1ccc(-n2cc(CNCC3CC(=O)N(C4CC4)C3)c(-c3ccccc3Cl)n2)cc1
InChIKey: PALJNJMRWZIZIU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.97, ALogP 4.3, HBA 5, HBD 1, PSA 59.39, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: UMFXFFXEZJGCBW-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 353.43, ALogP 5.1, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)N2CCCC2)nc2cccnc21
InChIKey: OJZPANNMVJWRFD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.46, ALogP 3.14, HBA 6, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): Cc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)cc1
InChIKey: NDXOATUNXVCPTB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 426.52, ALogP 4.72, HBA 6, HBD 0, PSA 51.89, QED 0.47
Compound (SMILES): CCN(CC)CCSc1nc2ccccc2n1Cc1ccccc1.Cl
InChIKey: ANSGKLPFELZBNU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.51, ALogP 4.52, HBA 4, HBD 0, PSA 21.06, QED 0.56
Compound (SMILES): Cc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)NCCCN4CCN(C)CC4)cc3)Oc3ccccc32)c1
InChIKey: YOYRJRDZVIQYKO-JBASAIQMSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 524.67, ALogP 4.33, HBA 5, HBD 1, PSA 65.12, QED 0.35
Compound (SMILES): CN1C(c2nnnn2-c2ccccc2)c2ccccc2CC1(C)C
InChIKey: BVAREBUAIHEREW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.41, ALogP 3.02, HBA 5, HBD 0, PSA 46.84, QED 0.73