lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(NCCOCCO)nc(N2CCCCCC2)c1[N+](=O)[O-]
InChIKey: XCOFLNKGTLFVNF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5778 nM (pChEMBL 5.239999771118164)
Descriptors: MW 340.38, ALogP 0.77, HBA 9, HBD 3, PSA 139.67, QED 0.36
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)CCC3CCCC3)c2)cc1
InChIKey: RNBJHTQJMIMQOJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 432.54, ALogP 4.41, HBA 5, HBD 2, PSA 93.73, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=S)N2NC(=O)c2cccc(F)c2)cc1
InChIKey: ZSBJQHAZZOXYNW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 522.56, ALogP 3.52, HBA 6, HBD 2, PSA 100.21, QED 0.44
Compound (SMILES): Cn1cc(C(=O)N2CCc3ccccc3C2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: YGXMXOXEFYICLR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 467.55, ALogP 1.76, HBA 6, HBD 0, PSA 88.92, QED 0.59
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccccc1)N1CCc2ccccc2C1
InChIKey: WYKYCCKMAKJLJK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.47, ALogP 3.58, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): CCO/C=C1\N=C(c2ccc(F)cc2)OC1=O
InChIKey: QPFMVKFJCPVERI-YFHOEESVSA-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 235.21, ALogP 2.01, HBA 4, HBD 0, PSA 47.89, QED 0.46
Compound (SMILES): Fc1ccc(NC(S)=Nc2ccc3nccnc3c2)cc1
InChIKey: PTEDSCHBRIHXPK-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.35, ALogP 3.8, HBA 3, HBD 2, PSA 50.17, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)N=C2SC(C#N)=C(N)N2C1c1ccc(OCc2ccccc2)cc1
InChIKey: JQADFBCXWKQGIS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.51, ALogP 3.82, HBA 8, HBD 1, PSA 100.94, QED 0.72
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1ccc(Br)o1
InChIKey: WQYVSCOZKKSBGE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 327.2, ALogP 3.63, HBA 4, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(OC)c(Cl)c2)CC1
InChIKey: SVHVKYXIUCYMGJ-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 401.89, ALogP 3.66, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc[n+]([O-])c1
InChIKey: WNJSOMVLUXPXCE-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 = 1658.79 nM (pChEMBL 5.78000020980835)
Descriptors: MW 378.41, ALogP 3.31, HBA 5, HBD 0, PSA 73.55, QED 0.4
Compound (SMILES): CCOCCCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(C)c(C)c1
InChIKey: KRDVAKZSRSFMPV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.48, ALogP 3.04, HBA 4, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): CCOc1ccc(N2C(=O)NC(=O)/C(=C\NCCCn3ccnc3)C2=O)cc1
InChIKey: YSMIEXMGMONZSL-FOWTUZBSSA-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 383.41, ALogP 1.43, HBA 7, HBD 2, PSA 105.56, QED 0.41
Compound (SMILES): CCN(CC)c1nc(-c2ccc(C(=O)NN)cc2)nc(-c2ccc(C(=O)NN)cc2)n1
InChIKey: XAUKFRDUHCGDDH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.48, ALogP 1.26, HBA 8, HBD 4, PSA 152.15, QED 0.25
Compound (SMILES): CCC1(COC(NC(=O)c2cccnc2)(C(F)(F)F)C(F)(F)F)COC1
InChIKey: JFLAPZMXQYHEAU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 386.29, ALogP 3.08, HBA 4, HBD 1, PSA 60.45, QED 0.6
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2F)s1)c1cc2ccccc2o1
InChIKey: GUVUZWJEJZEHCO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.45, ALogP 5.14, HBA 7, HBD 1, PSA 68.02, QED 0.37
Compound (SMILES): CCOc1ccc(NC(=O)/C(C#N)=C/c2cn(CC(=O)O)c3ccccc23)cc1
InChIKey: JYPFUZLNEHZZDK-RVDMUPIBSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.41, ALogP 3.67, HBA 5, HBD 2, PSA 104.35, QED 0.47
Compound (SMILES): CC(=O)N1CCN(C(=S)NC(=O)c2c(-c3ccccc3Cl)noc2C)CC1
InChIKey: QQLKRZAIEUAYEM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 406.9, ALogP 2.48, HBA 5, HBD 1, PSA 78.68, QED 0.77
Compound (SMILES): Cc1cccc(-n2c(CCCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)n1
InChIKey: KIDWFIOIENPQGV-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 424.46, ALogP 3.32, HBA 6, HBD 0, PSA 85.16, QED 0.46
Compound (SMILES): COc1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1
InChIKey: NVQGQGGIFCUOHG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.46, ALogP 3.63, HBA 5, HBD 0, PSA 28.6, QED 0.73
Compound (SMILES): COc1cccc(-c2ccc(SCC(=O)N3CCOCC3)nn2)c1
InChIKey: OQJNKMJIWVSDKA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.42, ALogP 2.1, HBA 6, HBD 0, PSA 64.55, QED 0.77
Compound (SMILES): Cl.Fc1cccc(Nc2c3c(nc4ccccc24)CCC3)c1
InChIKey: KGORMRTXTIEICK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 278.33, ALogP 4.61, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): CCOC(=O)CSC1=NC(=O)/C(=C\c2ccc(OC(C)=O)cc2)S1
InChIKey: WZXDTGAMXTVSDJ-MDWZMJQESA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5125 nM (pChEMBL 5.289999961853027)
Descriptors: MW 365.43, ALogP 2.88, HBA 7, HBD 0, PSA 82.03, QED 0.45
Compound (SMILES): O=S1(=O)C=C(Oc2ccc3ccccc3c2)c2ccccc21
InChIKey: QWCWVNFIUXCSGG-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 308.36, ALogP 4, HBA 3, HBD 0, PSA 43.37, QED 0.72
Compound (SMILES): COC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1
InChIKey: RMPRYRFAYKRHCQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.39, ALogP 3.95, HBA 4, HBD 1, PSA 68.53, QED 0.68
Compound (SMILES): C[n+]1c2n(c3ccccc31)N=C(c1ccc(-c3ccccc3)cc1)CS2.[Br-]
InChIKey: HHTYCRLXIOWRMC-UHFFFAOYSA-M
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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.47, ALogP 4.49, HBA 3, HBD 0, PSA 21.17, QED 0.48
Compound (SMILES): COC(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: LZLNKUOKRDTAMR-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPN1 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 304.73, ALogP 3.77, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): Br.COc1ccccc1NS(=O)(=O)c1cc(N2Cc3ccccc3C2=N)ccc1N1CCOCC1
InChIKey: PFUSALRLPRMZCC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 478.57, ALogP 3.68, HBA 6, HBD 2, PSA 94.96, QED 0.56
Compound (SMILES): CCOc1ccc(-c2nnn(CC#N)n2)cc1OC
InChIKey: NOMSZVPSHVAKBE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 259.27, ALogP 1.27, HBA 7, HBD 0, PSA 85.85, QED 0.8
Compound (SMILES): CCOC1(OCC)C(c2ccc(N)cc2)C(C#N)(C#N)C1(OCC)OCC
InChIKey: ATYOYRKKVNRSEG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.45, ALogP 2.94, HBA 7, HBD 1, PSA 110.52, QED 0.52
Compound (SMILES): CCOC(=O)C(NC(=O)CC)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F
InChIKey: FRLBXXPJYRHVER-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 391.42, ALogP 3.25, HBA 6, HBD 2, PSA 91.22, QED 0.55
Compound (SMILES): Clc1ccc(Oc2cnns2)cc1Cl
InChIKey: PTNVNKJBINRQIU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 247.11, ALogP 3.64, HBA 4, HBD 0, PSA 35.01, QED 0.81
Compound (SMILES): COc1ccc(-c2[nH]nc(C)c2-c2ccc(Cl)cc2)c(O)c1
InChIKey: GOFMZYXSJNCELR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.77, ALogP 4.42, HBA 3, HBD 2, PSA 58.14, QED 0.75
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1nc(-c2ccccc2)no1
InChIKey: NFGHBYLLLGUJKU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 394.82, ALogP 4.28, HBA 6, HBD 1, PSA 94.05, QED 0.54
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)N1c2ccccc2CC1C
InChIKey: CVIVHEBDRMVMOM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 318.38, ALogP 3.64, HBA 2, HBD 1, PSA 53.17, QED 0.58
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: YUQHTZYHWXWUHC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.46, ALogP 2.74, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): CCCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1
InChIKey: AVCYCHKWRYXQQT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.49, ALogP 0.98, HBA 7, HBD 1, PSA 110.08, QED 0.7
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C#N)C(C)(C)N1
InChIKey: DIHGTRNGAMHACC-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 500.69, ALogP 4.6, HBA 6, HBD 2, PSA 102.3, QED 0.64
Compound (SMILES): COc1ccc2nc3oc(C(=O)N4CC(C)CC(C)C4)cc3cc2c1
InChIKey: RNWNQKKNUYZURB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.41, ALogP 4.11, HBA 4, HBD 0, PSA 55.57, QED 0.71
Compound (SMILES): O=C(C(c1ccccc1)c1ccccc1)N1CCCc2ccccc21
InChIKey: CHXXNDHWMQOOFN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 327.43, ALogP 4.8, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): Cc1ccc(N(Cc2ccc(C(=O)Nc3ccccc3C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C
InChIKey: ZBLIMKSVGLGLPP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 531.63, ALogP 5.04, HBA 5, HBD 2, PSA 108.72, QED 0.31
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1
InChIKey: VVXLOTJXRSZDPA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 424.44, ALogP -1.04, HBA 10, HBD 1, PSA 150.77, QED 0.46
Compound (SMILES): CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1
InChIKey: PPGOCQAJINCTNL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 542.01, ALogP 3.74, HBA 6, HBD 2, PSA 121.88, QED 0.44
Compound (SMILES): CCCC(=O)Nn1cnc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIKey: FDCHQQRWMIFTBC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.45, ALogP 3.54, HBA 4, HBD 1, PSA 63.99, QED 0.92
Compound (SMILES): CCOC(=O)c1cc2occc2n1CC(=O)NCCOC
InChIKey: BNNPPGVGAPAVFD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 294.31, ALogP 1.17, HBA 6, HBD 1, PSA 82.7, QED 0.61
Compound (SMILES): Cc1ccc(CCNC(=O)CN2CCN(Cc3ccccc3F)C2=O)cc1
InChIKey: KJQHZRZRIDGVEG-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 369.44, ALogP 2.73, HBA 2, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): COc1cccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)c1
InChIKey: KWTVCPKPODFRFR-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 376.41, ALogP 3.49, HBA 4, HBD 1, PSA 71.78, QED 0.76
Compound (SMILES): O=C(NCc1cccnc1)C(=O)NCC(c1ccco1)N1CCOCC1
InChIKey: IBDCBLVKEVDOOG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 358.4, ALogP 0.48, HBA 6, HBD 2, PSA 96.7, QED 0.73
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)c([N+](=O)[O-])n1
InChIKey: AREVKEBADYHPSS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.89, ALogP 5.12, HBA 6, HBD 1, PSA 94.36, QED 0.41
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O
InChIKey: DZDKMAYGXIAYMZ-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 343.34, ALogP 3.85, HBA 3, HBD 1, PSA 74.68, QED 0.73
Compound (SMILES): O=C(COC(=O)CNC(=O)c1ccco1)Nc1ccc(Cl)cn1
InChIKey: AISFLIZIYZNEAT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.72, ALogP 1.24, HBA 6, HBD 2, PSA 110.53, QED 0.77
Compound (SMILES): COCCCNCCOc1ccc(C)cc1[N+](=O)[O-].O=C(O)C(=O)O
InChIKey: APFCZXJMFUEFQV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.31, ALogP 1.91, HBA 5, HBD 1, PSA 73.63, QED 0.42
Compound (SMILES): COc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1
InChIKey: UAQDWODYULACON-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 330.47, ALogP 3.61, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)Cc2ccccc2)cn1
InChIKey: NHOIYJYMKIWEPK-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 283.33, ALogP 2.61, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): COC(=O)c1cn(C(=O)c2cc(OC)cc(OC)c2)c2ccccc12
InChIKey: AAFMULPTSGQUEJ-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 339.35, ALogP 3.13, HBA 6, HBD 0, PSA 66.76, QED 0.68
Compound (SMILES): CCC(CC)C(=O)Nc1cccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: KYICEAKOENYZHK-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 389.48, ALogP 2.96, HBA 4, HBD 3, PSA 118.36, QED 0.67
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(C)N(c1ccc(C)cc1)S(C)(=O)=O
InChIKey: LSHYIYYTCSVGCC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.48, ALogP 3.11, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC2=O)cc1N(C)S(C)(=O)=O
InChIKey: XEWAQUIKWCMEOJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.43, ALogP 0.4, HBA 6, HBD 0, PSA 101.06, QED 0.75
Compound (SMILES): CC12CCC(C(=O)NCc3ccco3)(OC1=O)C2(C)C
InChIKey: ZTXFPBDBGJWCJQ-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 277.32, ALogP 2.02, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): Cc1cccc(C)c1OCc1nnc2c3cnn(C)c3ncn12
InChIKey: SYTDPSBDGWHMAI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.35, ALogP 2.21, HBA 7, HBD 0, PSA 70.13, QED 0.58
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nnc(C2CC2)s1
InChIKey: SBVOTUHWRJCVBZ-INIZCTEOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.55, ALogP 4.11, HBA 5, HBD 2, PSA 83.98, QED 0.76
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1
InChIKey: OYDQFMWVDZRDMW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.23, ALogP 3.8, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): COc1ccc(P(=O)(COc2ccc([N+](=O)[O-])cc2)c2ccc(OC)cc2)cc1
InChIKey: CMPSCTDTSWQWPC-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 413.37, ALogP 3.96, HBA 6, HBD 0, PSA 87.9, QED 0.32
Compound (SMILES): Cn1c(=O)c2c(SCc3ccccc3)nc(-c3ccco3)nc2n(C)c1=O
InChIKey: KNPURASNYOTMSS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.43, ALogP 2.58, HBA 8, HBD 0, PSA 82.92, QED 0.4
Compound (SMILES): COc1ccc(C(C)=O)cc1COc1cc(C)c(Cl)c(C)c1
InChIKey: PLBWJRYDDBHHNU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 318.8, ALogP 4.75, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): NN=C(S)Nc1ccc(Cl)cc1
InChIKey: GFTWJLUVFRTLIL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 201.68, ALogP 1.91, HBA 2, HBD 3, PSA 50.41, QED 0.21
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2cc3c(s2)-c2ccccc2OC3)CC1
InChIKey: RHFBQAJZKIOCJD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.52, ALogP 4.31, HBA 5, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: KSNKWYSDEJORFW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.29, ALogP 3.07, HBA 4, HBD 2, PSA 68.82, QED 0.91
Compound (SMILES): CCC(Sc1nc(O)c(C#N)c(-c2ccccc2)n1)C(=O)Nc1cc(C)on1
InChIKey: VVBCWLLJGBQNOA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.44, ALogP 3.53, HBA 8, HBD 2, PSA 124.93, QED 0.48
Compound (SMILES): CCOc1ccc(NC(=O)C2CC(C)=C(C)CC2C(=O)O)cc1
InChIKey: HSLAJWAACNATSJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 317.39, ALogP 3.47, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CCCCC(Br)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1
InChIKey: VAVVIAOWQRDAPK-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 455.38, ALogP 3.79, HBA 5, HBD 2, PSA 101.05, QED 0.59
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O
InChIKey: FZOLNNIQSUZGKQ-STZFKDTASA-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 495, ALogP 4.67, HBA 6, HBD 1, PSA 84.3, QED 0.48
Compound (SMILES): Cc1ccccc1CSCCNC(=O)Nc1ccccc1
InChIKey: ATICJJUNAURULO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.43, ALogP 4.05, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Cc1ccc(C)c(-c2csc(N)c2C(=O)OC(C)C)c1
InChIKey: UPTKWNNLRCNHDB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.4, ALogP 4.18, HBA 4, HBD 1, PSA 52.32, QED 0.86
Compound (SMILES): COc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(Br)o2)cc1
InChIKey: FNEMVQMAJBKICH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 428.26, ALogP 1.77, HBA 6, HBD 3, PSA 101.83, QED 0.49
Compound (SMILES): Cc1ccccc1Oc1nc(-c2ccccn2)nc2ccccc12
InChIKey: FWCBUVFNUHGVBB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.36, ALogP 4.79, HBA 4, HBD 0, PSA 47.9, QED 0.55
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)n(CC(=O)N(C(C)C)C(C)C)cnc32)cc1
InChIKey: GIEYWQSLJVESJG-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 367.45, ALogP 2.54, HBA 6, HBD 0, PSA 73.02, QED 0.69
Compound (SMILES): CSc1cccc(NC(=S)N2CCC(N(C)C3CCCCC3C)CC2)c1
InChIKey: OEZKJADBPBLXQV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.65, ALogP 5.08, HBA 3, HBD 1, PSA 18.51, QED 0.57
Compound (SMILES): COc1ccc(CCN(C)C/C=C/c2ccccc2)cc1OC
InChIKey: RTZFYMJDTIHGPH-JXMROGBWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.42, ALogP 3.89, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)NCCN1CCOCC1
InChIKey: WJVDUTPFILODHK-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 314.41, ALogP 0.61, HBA 5, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): c1ccn2c(SCc3cn4ccsc4n3)nnc2c1
InChIKey: VHHPPVPJPIMULA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.37, ALogP 2.73, HBA 7, HBD 0, PSA 47.49, QED 0.54
Compound (SMILES): CCCCCNC(=O)Cn1c(=O)c2c(ncn2CC(C)C)n(Cc2ccccc2)c1=O
InChIKey: MJCMYIAVKBKVSN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 425.53, ALogP 2.37, HBA 7, HBD 1, PSA 90.92, QED 0.51
Compound (SMILES): O=c1c2ccccc2cnn1Cc1nnc(S)n1-c1ccc(F)cc1
InChIKey: HUYDDIQIHYGAJN-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 353.38, ALogP 2.45, HBA 7, HBD 1, PSA 65.6, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(N2CCCC2)c(Cl)c1
InChIKey: KBDARSJTMSJEPB-XBXARRHUSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 406.27, ALogP 5.15, HBA 4, HBD 1, PSA 75.48, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)NC(N2CCCC2)C(Cl)(Cl)Cl)cc1
InChIKey: GUYBVLYAQQGDQY-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 335.66, ALogP 3.52, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): OCc1ccc[n+](/C(C([S-])=Nc2cccc3ccccc23)=C(/O)c2ccc(Cl)s2)c1
InChIKey: YEVBWHHMQMSXBI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.99, ALogP 5.5, HBA 5, HBD 2, PSA 56.7, QED 0.14