lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)c1cc(-c2cccc(O)c2)on1
InChIKey: XDKVJIZLGVXFRD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.28, ALogP 4.32, HBA 4, HBD 2, PSA 75.36, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3c(cc2C#N)C(=O)CCC3)cc1S(=O)(=O)N(C)C
InChIKey: SCEWGZZKBUCNRW-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 458.57, ALogP 2.76, HBA 7, HBD 1, PSA 120.23, QED 0.66
Compound (SMILES): CCN(CC)C(=S)SCC(=O)c1ccccc1
InChIKey: XIBBFKWJHMAUNO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 267.42, ALogP 3.23, HBA 3, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): CC(C)=NOc1nc(N(C)C)nc(N2CCOCC2)n1
InChIKey: MUNQZKUMRLDFNW-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 280.33, ALogP 0.55, HBA 8, HBD 0, PSA 75.97, QED 0.59
Compound (SMILES): CC1(C)C(c2ccco2)=[N+]([O-])C2(CCCCC2=O)N1O
InChIKey: NAURTZHMEYTTKR-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 278.31, ALogP 1.9, HBA 5, HBD 1, PSA 79.75, QED 0.63
Compound (SMILES): CC1CN(C(=O)/C=C/c2ccccc2Cl)CC(C)O1
InChIKey: YZYVMHPZNSHYRX-BQYQJAHWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 279.77, ALogP 2.99, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCOC1(c2ccccc2)N=C(S)NN=C1c1ccccc1
InChIKey: UQRJGJSZFBDWCL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.46, ALogP 3.95, HBA 4, HBD 2, PSA 45.98, QED 0.62
Compound (SMILES): CCn1c(C)nc2c(C)[n+](CC(=O)c3ccc(Br)cc3)ccc21.[Br-]
InChIKey: IVXDYONNDFPNLH-UHFFFAOYSA-M
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 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.27, ALogP 3.61, HBA 3, HBD 0, PSA 38.77, QED 0.52
Compound (SMILES): COc1ccc(OC)c(NC(=O)COC(=O)/C=C/c2ccccc2Cl)c1
InChIKey: CTOMOMLVUVLJNV-JXMROGBWSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.81, ALogP 3.55, HBA 5, HBD 1, PSA 73.86, QED 0.59
Compound (SMILES): CCCCn1c(C(C)NC(=O)c2cccs2)nc2ccccc21
InChIKey: LEMWNGVWPPJAJP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.45, ALogP 4.39, HBA 4, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): Cc1cc(C)c(C#N)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIKey: YYDDMYACLMMNSL-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 370.48, ALogP 2.22, HBA 5, HBD 0, PSA 77.3, QED 0.82
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)CC1.O=C(O)C(=O)O
InChIKey: ALIOLZYUFSCGNG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 340.45, ALogP 0.12, HBA 5, HBD 1, PSA 72.96, QED 0.82
Compound (SMILES): CN(C(=O)CSc1nnc(N)s1)C1CCCCC1
InChIKey: BFBSDUYKNMYXJG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.43, ALogP 2, HBA 6, HBD 1, PSA 72.11, QED 0.86
Compound (SMILES): CC(C)OCCCNC(=O)c1cc(-c2cccnc2)nc2ccccc12
InChIKey: CKMQCCGOZMPRGX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.43, ALogP 3.84, HBA 4, HBD 1, PSA 64.11, QED 0.66
Compound (SMILES): CC(=O)N1CCc2c(sc(NC(=O)CN3C(=O)CCC3=O)c2C(N)=O)C1
InChIKey: MHESQHZMIFMMQM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.41, ALogP -0.16, HBA 6, HBD 2, PSA 129.88, QED 0.7
Compound (SMILES): CC(C)OCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1
InChIKey: ZQXNGNYKJHJEDU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.55, ALogP 2.7, HBA 4, HBD 2, PSA 84.5, QED 0.6
Compound (SMILES): CCC(C(=O)OCC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1)c1ccccc1
InChIKey: DXPOHZWEYDMVRU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 446.5, ALogP 4.62, HBA 5, HBD 2, PSA 93.73, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccn(C)n2)c(Br)c1
InChIKey: VIDFDVRAHGVDSJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.15, ALogP 2.74, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): Cc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c1C
InChIKey: QUHCENMFBCUGCA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.42, ALogP 3.75, HBA 4, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): CCc1c(C)sc(NC(=O)c2ccoc2C)c1C(N)=O
InChIKey: VALPCZQLSVAUBX-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 292.36, ALogP 2.87, HBA 4, HBD 2, PSA 85.33, QED 0.91
Compound (SMILES): O=C(Nc1nc(-c2cccnc2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: GKYTZWKSARUPMR-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 430.51, ALogP 2.48, HBA 7, HBD 1, PSA 101.49, QED 0.67
Compound (SMILES): N#C/C(=C/c1ccc(CNC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)o1)C(=O)NCc1cccnc1
InChIKey: RAYGEICROPGSGZ-UUASQNMZSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 498.33, ALogP 3.46, HBA 6, HBD 3, PSA 137.12, QED 0.26
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)ccc21
InChIKey: LNBVTEGOXSQPRN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.57, ALogP 3.11, HBA 4, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): CCOc1ccc(/C=C(\C#N)C(=O)Nc2cccnc2)cc1
InChIKey: ZJYDNOWTORZSIA-GXDHUFHOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.33, ALogP 3.03, HBA 4, HBD 1, PSA 75.01, QED 0.68
Compound (SMILES): NC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N
InChIKey: KUWZQLYBZPVLON-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 263.08, ALogP 1.22, HBA 4, HBD 2, PSA 95.41, QED 0.63
Compound (SMILES): CCOC(=O)/C(C#N)=C(C)/C=C1\Sc2ccccc2N1CC
InChIKey: XLNPTJJCJANNSD-JJUTUZPASA-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 314.41, ALogP 3.86, HBA 5, HBD 0, PSA 53.33, QED 0.48
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccccc1)N1CCN(C2CCCCC2)CC1
InChIKey: FZMCHESEZFGMRY-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 272.39, ALogP 2.78, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(c1cccc(-c2ccc(O)cc2)c1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: FNIVDKQAZSENQL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.43, ALogP 4.16, HBA 3, HBD 1, PSA 43.78, QED 0.75
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1-c1ccc(F)cc1
InChIKey: AMEPDKMYCGZVIM-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 455.95, ALogP 4.72, HBA 6, HBD 1, PSA 64.74, QED 0.41
Compound (SMILES): NC(=NO)c1ccccc1-n1cccc1
InChIKey: PEILUALEOLLOIM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 201.23, ALogP 1.57, HBA 3, HBD 2, PSA 63.54, QED 0.34
Compound (SMILES): N#CC(C#N)=C1NC2(CCCC2)Cc2ccccc21
InChIKey: LNXBOPLUVQMAIN-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 249.32, ALogP 2.9, HBA 3, HBD 1, PSA 59.61, QED 0.72
Compound (SMILES): CCCN(CCC)C1Sc2ccc(C(=O)OC)cc2NC1=O
InChIKey: CPAXLRWITRPWPS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 322.43, ALogP 2.97, HBA 5, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): Cc1cc(NC(=O)CN2CCC(C)CC2)no1.O=C(O)C(=O)O
InChIKey: UNLSQJRRAPPHBE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 237.3, ALogP 1.65, HBA 4, HBD 1, PSA 58.37, QED 0.87
Compound (SMILES): O=C(N=Nc1c(O)[nH]c2ccccc12)c1ccco1
InChIKey: OJUZLPMHOJWBKE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.23, ALogP 3.39, HBA 4, HBD 2, PSA 90.95, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(C(=O)OCCN(C)C)c(C)n2C.Cl
InChIKey: UUJIQMKNHFPXHP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.36, ALogP 2.21, HBA 5, HBD 0, PSA 43.7, QED 0.79
Compound (SMILES): C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)NCc1ccccc1
InChIKey: IVEQMRGHRWGFNQ-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.6, ALogP 4.31, HBA 6, HBD 1, PSA 59.81, QED 0.37
Compound (SMILES): CCn1nnnc1NCc1c(OC)ccc2ccccc12
InChIKey: OXLDSLYGUOZGFB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 283.34, ALogP 2.47, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): Cl.O=C(CCN1CCCCC1)Nc1cccc(Br)c1
InChIKey: IEDVLVGYGVIZEL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.22, ALogP 3.26, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cc1ccc(F)c(NC(=O)/C(C#N)=C(\O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: PGHKSDYRLSZKEF-MNDPQUGUSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 33463.9 nM (pChEMBL 4.46999979019165)
Descriptors: MW 352.41, ALogP 4.86, HBA 3, HBD 2, PSA 73.12, QED 0.47
Compound (SMILES): CCOCCn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: XNSGVWPQFHJAOM-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 444.51, ALogP 0.93, HBA 9, HBD 0, PSA 77.53, QED 0.5
Compound (SMILES): COc1c(F)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: WQJZXSSAMGZVTM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 295.24, ALogP 2.32, HBA 4, HBD 1, PSA 68.53, QED 0.94
Compound (SMILES): COc1ccc(-c2ccc(Nc3ccc(C(=O)N4CCOCC4)cc3)nn2)cc1OC
InChIKey: ZZJNNBBGQYWMRJ-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 420.47, ALogP 3.38, HBA 7, HBD 1, PSA 85.81, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1ccccc1OCC
InChIKey: GSVRLSOJYQWDHX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.51, ALogP 2.73, HBA 6, HBD 2, PSA 110.8, QED 0.61
Compound (SMILES): CN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(Br)s1
InChIKey: DJIKFJDPSKRSFY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.33, ALogP 2.54, HBA 6, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): CCOC(=O)C1=C(NC#N)OC(C)=C(C)C1c1ccc(O)cc1
InChIKey: UUPXNJLFTSBKPN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.34, ALogP 2.65, HBA 6, HBD 2, PSA 91.58, QED 0.5
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1CC(c2ccccc2C(F)(F)F)=NO1
InChIKey: BELAMXHBNWHZAP-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.32, ALogP 4.41, HBA 4, HBD 1, PSA 59.92, QED 0.71
Compound (SMILES): C[C@H](C(=O)O)c1nnc(O)c2ccccc12
InChIKey: AACAKXDXYHEHDJ-LURJTMIESA-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 218.21, ALogP 1.52, HBA 4, HBD 2, PSA 83.31, QED 0.8
Compound (SMILES): Cc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc1O
InChIKey: JUEPEKWFGJWLAD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.32, ALogP 2.64, HBA 6, HBD 2, PSA 88, QED 0.83
Compound (SMILES): COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)c2cccnc2)cc1
InChIKey: RMGDBFVOOVAVQD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.31, ALogP 4.84, HBA 4, HBD 0, PSA 54.79, QED 0.59
Compound (SMILES): O=C(CNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccccc1
InChIKey: UOACQXHADACNDI-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 338.37, ALogP 1.47, HBA 3, HBD 3, PSA 90.54, QED 0.79
Compound (SMILES): CCOC(=O)c1sc(NC(=O)C2CC2)cc1C
InChIKey: FASXGTYXLRDMJX-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.32, ALogP 2.58, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): NC(=NOC(=O)CCC1CCCCC1)c1cccc([N+](=O)[O-])c1
InChIKey: LTUAUDCBGMGZBV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.36, ALogP 3.12, HBA 5, HBD 1, PSA 107.82, QED 0.28
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(N3CCCC3)ccc12
InChIKey: XSPRIKTXDGPZDW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.25, ALogP 0.82, HBA 3, HBD 2, PSA 68.96, QED 0.76
Compound (SMILES): COc1ccccc1NC(=O)Cn1cnc2sc(C(=O)NCc3ccco3)c(C)c2c1=O
InChIKey: DUPVTHXBWZEALA-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 452.49, ALogP 2.94, HBA 8, HBD 2, PSA 115.46, QED 0.45
Compound (SMILES): Cc1cc(=O)nc2c3ccccc3n(C(C)C(=O)Nc3c(F)c(F)c(F)c(F)c3F)n12
InChIKey: YLPWAELCMDZHCQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.34, ALogP 3.85, HBA 5, HBD 1, PSA 68.4, QED 0.3
Compound (SMILES): CN(C)CCNC(=O)c1coc(=O)c(Br)c1
InChIKey: QWECBWLQUCGEJG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 289.13, ALogP 0.69, HBA 4, HBD 1, PSA 62.55, QED 0.89
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(NC(=O)C(C)(C)C)cc1
InChIKey: YEWVKBUFRDKCAG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.38, ALogP 3.66, HBA 2, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(Cc3nc(O)c4sccc4n3)CC2)cc1
InChIKey: HEJGJNNOMDUCOL-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 371.42, ALogP 2.63, HBA 8, HBD 1, PSA 95.63, QED 0.56
Compound (SMILES): CCCN1Cc2cccc(C(=O)NC3CCCC3)c2C1=O
InChIKey: JMQBRBQGIKSKLG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.38, ALogP 2.72, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccn2)cc1OC
InChIKey: ASMCYXUZRSRWIY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 430.46, ALogP 4.19, HBA 6, HBD 1, PSA 88.96, QED 0.59
Compound (SMILES): Cl.O=C(CSc1nc2ccccc2[nH]1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: BUWDZGXIFJGJSP-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 370.43, ALogP 2.23, HBA 5, HBD 1, PSA 82.44, QED 0.71
Compound (SMILES): COc1cc2c(cc1NCc1ccccn1)oc1ccccc12
InChIKey: FNVJJASZJKZALN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.35, ALogP 4.6, HBA 4, HBD 1, PSA 47.29, QED 0.6
Compound (SMILES): Cc1ccc(OCC(=O)N(Cc2cccc(F)c2)C2CCS(=O)(=O)C2)cc1
InChIKey: DOJZTFFWPNYIRM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.46, ALogP 2.73, HBA 4, HBD 0, PSA 63.68, QED 0.76
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)CSc2cccc3cccc(Cl)c23)c(=O)n(C)c1=O
InChIKey: SRRCXFCKDUYGRL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.9, ALogP 1.99, HBA 9, HBD 1, PSA 113.39, QED 0.35
Compound (SMILES): COc1cccc(NC(=O)Cn2nc(Cc3cccnc3)c3ccccc3c2=O)c1
InChIKey: JMKYUCYDKJIJRH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 400.44, ALogP 3.03, HBA 6, HBD 1, PSA 86.11, QED 0.54
Compound (SMILES): Cn1c(S)nnc1-c1sc2cc(C(F)(F)F)cnc2c1-c1ccccn1
InChIKey: HGMUOGMXTHKSRG-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 393.42, ALogP 4.46, HBA 7, HBD 1, PSA 56.49, QED 0.51
Compound (SMILES): Cc1cccc(CC(=O)Nc2cc(C)c3c(=O)oc4ccccc4c3n2)c1
InChIKey: TXPQCYQEFRSXQK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.4, ALogP 4.14, HBA 4, HBD 1, PSA 72.2, QED 0.44
Compound (SMILES): CCN(CC)C(=S)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: VCYBYFJHFVDRMU-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 294.46, ALogP 2.95, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1
InChIKey: YLBZQRDVIFZOKK-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 371.44, ALogP 3.59, HBA 5, HBD 1, PSA 75.02, QED 0.89
Compound (SMILES): O=C(CSc1ncnc2c1nnn2-c1ccc(F)cc1)NCC1CCCO1
InChIKey: CAMDZOMVTGRKAN-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 36240 nM (pChEMBL 4.440000057220459)
Descriptors: MW 388.43, ALogP 1.74, HBA 8, HBD 1, PSA 94.82, QED 0.51
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(C(=O)O)c1O
InChIKey: OUUSWHPPQUIGMM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 271.27, ALogP 2.27, HBA 3, HBD 3, PSA 86.63, QED 0.74
Compound (SMILES): C=CCNC(=O)c1onc(CCl)c1C(=O)OC
InChIKey: AYKMTIYMNBPQED-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 258.66, ALogP 1.12, HBA 5, HBD 1, PSA 81.43, QED 0.49
Compound (SMILES): COc1ccc(-c2nc3ncnn3cc2C)cc1F
InChIKey: HYWKDOLTWGBDBM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.26, ALogP 2.25, HBA 5, HBD 0, PSA 52.31, QED 0.71
Compound (SMILES): COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(N3CCC(N4CCCC4)CC3)c([N+](=O)[O-])c2)c1
InChIKey: PYDVBBSTPPYHFW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 525.61, ALogP 3.02, HBA 8, HBD 2, PSA 140.27, QED 0.36
Compound (SMILES): CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccccc3OC)CC2)cc1
InChIKey: PDVWWCCULISYCV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.53, ALogP 1.88, HBA 5, HBD 1, PSA 78.95, QED 0.74
Compound (SMILES): CCOc1ccc(C(O)(c2ccccc2OC)C(CN2CCCC2)c2ccccc2)cc1.Cl
InChIKey: IELDCUJUGIMMLB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 431.58, ALogP 5.21, HBA 4, HBD 1, PSA 41.93, QED 0.51
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)n1cnc2ccccc21
InChIKey: VJJLTNUDBNHGDL-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 306.32, ALogP 2.42, HBA 5, HBD 0, PSA 61.19, QED 0.75
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cccc(N3CCCC3=O)c2)cc1OCC
InChIKey: OBEIAHZWSYJJHP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.49, ALogP 3.58, HBA 4, HBD 1, PSA 67.87, QED 0.7
Compound (SMILES): O=C(c1ccc(Br)o1)N1CCN(Cc2ccccc2Cl)CC1
InChIKey: BWAFHMJTQYVOPB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.67, ALogP 3.65, HBA 3, HBD 0, PSA 36.69, QED 0.81
Compound (SMILES): Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)c1
InChIKey: DIDPLGGSALSXIW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 534.68, ALogP 3.52, HBA 5, HBD 1, PSA 90.03, QED 0.48
Compound (SMILES): CCOC(=O)N1CCN(c2cc(=O)n(-c3ccc(OC)cc3)c(=O)[nH]2)CC1
InChIKey: OFUKJESAMWCDRV-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 374.4, ALogP 0.81, HBA 7, HBD 1, PSA 96.87, QED 0.85
Compound (SMILES): COc1ccc(-n2nc([N+](=O)[O-])c(NCCc3ccc(Cl)cc3)[n+]2[O-])cc1
InChIKey: LNDSKDDVAYHLKC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 389.8, ALogP 2.73, HBA 7, HBD 1, PSA 109.16, QED 0.29
Compound (SMILES): O=C(O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: CQJNRWLTKIHAMK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 310.35, ALogP 2.35, HBA 3, HBD 1, PSA 60.85, QED 0.95
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCS3)cc1
InChIKey: VXGBWUOVOCEILS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.5, ALogP 3.34, HBA 5, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): O=C(Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1)c1cccs1
InChIKey: PZPKQZLUAITCNH-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 409.51, ALogP 2.63, HBA 7, HBD 1, PSA 88.6, QED 0.72
Compound (SMILES): Cc1c(C(=O)N2CCC(C)CC2)sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c12
InChIKey: CENIVPJWCHWPOZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 430.57, ALogP 2.9, HBA 6, HBD 0, PSA 75.51, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2cc3ccccc3nc2O)c2cccc(C)c2)cc1
InChIKey: PRFQMEZUASVSHW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.52, ALogP 4.95, HBA 4, HBD 1, PSA 70.5, QED 0.5
Compound (SMILES): Cc1nc2c(C#N)cnn2c2c1CCN2CC1CCCO1
InChIKey: FZZAQKDCPWTFHF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.34, ALogP 1.45, HBA 6, HBD 0, PSA 66.45, QED 0.83
Compound (SMILES): COc1cccc(-n2nnc3c(=O)n(CC(=O)NCC4CCCO4)cnc32)c1
InChIKey: DXOMIXNKOPBQCX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 384.4, ALogP 0.28, HBA 9, HBD 1, PSA 113.16, QED 0.65
Compound (SMILES): COc1ccc(-n2c(C)nn(C)c2=O)c(OC)c1
InChIKey: DJQDLOVPXMHRMW-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 = 10 nM (pChEMBL 8)
Descriptors: MW 249.27, ALogP 0.9, HBA 6, HBD 0, PSA 58.28, QED 0.81
Compound (SMILES): CCOC(=O)c1nnn(CC(=O)Nc2cccc(Cl)c2C)c1C(=O)OCC
InChIKey: QMWZOGYBPGEYGD-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 394.82, ALogP 2.23, HBA 8, HBD 1, PSA 112.41, QED 0.72
Compound (SMILES): CN(C)CCN(C(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIKey: PCNPEPMAMPJQQH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 480.55, ALogP 2.93, HBA 8, HBD 0, PSA 92.28, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)Nc2ccccc2SC)cc1
InChIKey: AYPMLFJPBWUHMF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 288.37, ALogP 4.06, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: LOMJSMGRQINDRH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 475, ALogP 4.07, HBA 6, HBD 1, PSA 92.26, QED 0.6
Compound (SMILES): COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)N3CCCCC3)nnc12
InChIKey: ZICMJEVNIZQLQY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 463.56, ALogP 3.21, HBA 8, HBD 0, PSA 81.73, QED 0.41
Compound (SMILES): CC(C)=NNC(=O)CN1C(=O)NC2NC(=O)NC21
InChIKey: RKJIHJKEIFXPOQ-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 254.25, ALogP -1.51, HBA 4, HBD 4, PSA 114.93, QED 0.36