lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(-n2cccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIKey: IKVPOLNVUFKFCV-LDADJPATSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  7846 nM (pChEMBL 5.105000019073486)
Descriptors: MW 407.81, ALogP 3.93, HBA 4, HBD 2, PSA 91.64, QED 0.51
Compound (SMILES): Oc1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1
InChIKey: USJRSBYEUBALIV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 310.36, ALogP 5.24, HBA 2, HBD 2, PSA 48.91, QED 0.42
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GQAIPLQSFXPSBO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.41, ALogP 4.47, HBA 6, HBD 1, PSA 94.05, QED 0.47
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(OC(=O)c4cccs4)cc3)nc2c1
InChIKey: QXYPVJXRFOEQBR-VBKFSLOCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.45, ALogP 5.22, HBA 5, HBD 1, PSA 78.77, QED 0.3
Compound (SMILES): COc1cc2c(ccc3cc(OC)c(OC)c(O)c32)cc1O
InChIKey: RFECGRRPIZBKMD-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 13920 nM (pChEMBL 4.860000133514404)
Descriptors: MW 300.31, ALogP 3.43, HBA 5, HBD 2, PSA 68.15, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]c(-c3ccco3)nc2c1)c1ccccc1
InChIKey: RDYSMAMFZRKYAK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.38, ALogP 3.62, HBA 4, HBD 2, PSA 87.99, QED 0.59
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: HCFNVMKEOPZLBL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.5, ALogP 3.85, HBA 7, HBD 2, PSA 111.28, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(O)n2)cc1
InChIKey: DZDATXSRPCXDQF-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  49200 nM (pChEMBL 4.308000087738037)
Descriptors: MW 276.3, ALogP 3.89, HBA 4, HBD 1, PSA 70.05, QED 0.77
Compound (SMILES): CN(C)c1ccc(-c2nnc(-c3cccs3)o2)cc1
InChIKey: ZWZJQNSDEXBTRV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 88800 nM (pChEMBL 4.052000045776367)
Descriptors: MW 271.35, ALogP 3.53, HBA 5, HBD 0, PSA 42.16, QED 0.73
Compound (SMILES): Clc1cccc(Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: YZVOFVFKOCNLTQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.77, ALogP 4.21, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): O=C(/C=C/Nc1ccc(F)cc1F)c1cccs1
InChIKey: XZRBCJDNOUFWJB-AATRIKPKSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 73400 nM (pChEMBL 4.130000114440918)
Descriptors: MW 265.28, ALogP 3.83, HBA 3, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): Clc1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1
InChIKey: KFJASEXBKKIZPU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 321.77, ALogP 4.21, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): c1ccc2c(c1)NC1(CCCCC1)n1c-2nc2ccccc21
InChIKey: KUXGAUKKKSACNW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.38, ALogP 4.75, HBA 3, HBD 1, PSA 29.85, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)nc1
InChIKey: DSUWJHNGFNVBJP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.39, ALogP 4.76, HBA 4, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): C/C=C/Cn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ZXTUFZXGGINDRX-ONEGZZNKSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PUBCHEM_BIOASSAY: SAR analysis of GM-Tri-DAP induced IL-8 secretion in MCF-7/NOD1 cells - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2333]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 376.87, ALogP 2.95, HBA 6, HBD 1, PSA 72.68, QED 0.55
Compound (SMILES): COc1ccc(Cn2c(/C=C/c3ccccc3)nc3ccccc32)cc1
InChIKey: RKUCORTZMBHNKW-DTQAZKPQSA-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 340.43, ALogP 5.26, HBA 3, HBD 0, PSA 27.05, QED 0.5
Compound (SMILES): O=C(C=C1SCCS1)/C=C/c1ccco1
InChIKey: NNAYSEVTPCELNP-ONEGZZNKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 238.33, ALogP 3.18, HBA 4, HBD 0, PSA 30.21, QED 0.76
Compound (SMILES): SC1=Nc2ccccc2C1
InChIKey: IGJWTYFTQNHSEK-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 149.22, ALogP 2.2, HBA 1, HBD 1, PSA 12.36, QED 0.54
Compound (SMILES): Oc1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1
InChIKey: USJRSBYEUBALIV-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 = 2426 nM (pChEMBL 5.619999885559082)
Descriptors: MW 310.36, ALogP 5.24, HBA 2, HBD 2, PSA 48.91, QED 0.42
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GQAIPLQSFXPSBO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.41, ALogP 4.47, HBA 6, HBD 1, PSA 94.05, QED 0.47
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(OC(=O)c4cccs4)cc3)nc2c1
InChIKey: QXYPVJXRFOEQBR-VBKFSLOCSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 385.45, ALogP 5.22, HBA 5, HBD 1, PSA 78.77, QED 0.3
Compound (SMILES): COc1cc2c(ccc3cc(OC)c(OC)c(O)c32)cc1O
InChIKey: RFECGRRPIZBKMD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 300.31, ALogP 3.43, HBA 5, HBD 2, PSA 68.15, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]c(-c3ccco3)nc2c1)c1ccccc1
InChIKey: RDYSMAMFZRKYAK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.38, ALogP 3.62, HBA 4, HBD 2, PSA 87.99, QED 0.59
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: HCFNVMKEOPZLBL-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.5, ALogP 3.85, HBA 7, HBD 2, PSA 111.28, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(O)n2)cc1
InChIKey: DZDATXSRPCXDQF-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 276.3, ALogP 3.89, HBA 4, HBD 1, PSA 70.05, QED 0.77
Compound (SMILES): Clc1cccc(Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: YZVOFVFKOCNLTQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.77, ALogP 4.21, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): O=C(/C=C/Nc1ccc(F)cc1F)c1cccs1
InChIKey: XZRBCJDNOUFWJB-AATRIKPKSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 = 21420 nM (pChEMBL 4.670000076293945)
Descriptors: MW 265.28, ALogP 3.83, HBA 3, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): c1ccc2c(c1)NC1(CCCCC1)n1c-2nc2ccccc21
InChIKey: KUXGAUKKKSACNW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 289.38, ALogP 4.75, HBA 3, HBD 1, PSA 29.85, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)nc1
InChIKey: DSUWJHNGFNVBJP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.39, ALogP 4.76, HBA 4, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): C/C=C/Cn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ZXTUFZXGGINDRX-ONEGZZNKSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Tumor necrosis factor alpha (TNF-alpha) induced IL-8 secretion in MCF-7/NOD1 cells - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID2250, AID2260]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 376.87, ALogP 2.95, HBA 6, HBD 1, PSA 72.68, QED 0.55
Compound (SMILES): COc1ccc(Cn2c(/C=C/c3ccccc3)nc3ccccc32)cc1
InChIKey: RKUCORTZMBHNKW-DTQAZKPQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.43, ALogP 5.26, HBA 3, HBD 0, PSA 27.05, QED 0.5
Compound (SMILES): O=C(C=C1SCCS1)/C=C/c1ccco1
InChIKey: NNAYSEVTPCELNP-ONEGZZNKSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 238.33, ALogP 3.18, HBA 4, HBD 0, PSA 30.21, QED 0.76
Compound (SMILES): SC1=Nc2ccccc2C1
InChIKey: IGJWTYFTQNHSEK-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 1773 nM (pChEMBL 5.75)
Descriptors: MW 149.22, ALogP 2.2, HBA 1, HBD 1, PSA 12.36, QED 0.54
Compound (SMILES): Oc1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1
InChIKey: USJRSBYEUBALIV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.36, ALogP 5.24, HBA 2, HBD 2, PSA 48.91, QED 0.42
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GQAIPLQSFXPSBO-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 396.41, ALogP 4.47, HBA 6, HBD 1, PSA 94.05, QED 0.47
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(OC(=O)c4cccs4)cc3)nc2c1
InChIKey: QXYPVJXRFOEQBR-VBKFSLOCSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.45, ALogP 5.22, HBA 5, HBD 1, PSA 78.77, QED 0.3
Compound (SMILES): COc1cc2c(ccc3cc(OC)c(OC)c(O)c32)cc1O
InChIKey: RFECGRRPIZBKMD-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human APE1 using a 5'-TAMRA labelled THF abasic site double-stranded oligodeoxynucleotide as substrate in presence of Mg2+ by fluorescence polarization displacement assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 300.31, ALogP 3.43, HBA 5, HBD 2, PSA 68.15, QED 0.73
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: HCFNVMKEOPZLBL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 469.5, ALogP 3.85, HBA 7, HBD 2, PSA 111.28, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(O)n2)cc1
InChIKey: DZDATXSRPCXDQF-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 276.3, ALogP 3.89, HBA 4, HBD 1, PSA 70.05, QED 0.77
Compound (SMILES): Clc1cccc(Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: YZVOFVFKOCNLTQ-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 = 4981 nM (pChEMBL 5.300000190734863)
Descriptors: MW 321.77, ALogP 4.21, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): O=C(/C=C/Nc1ccc(F)cc1F)c1cccs1
InChIKey: XZRBCJDNOUFWJB-AATRIKPKSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 265.28, ALogP 3.83, HBA 3, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): c1ccc2c(c1)NC1(CCCCC1)n1c-2nc2ccccc21
InChIKey: KUXGAUKKKSACNW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.38, ALogP 4.75, HBA 3, HBD 1, PSA 29.85, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)nc1
InChIKey: DSUWJHNGFNVBJP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.39, ALogP 4.76, HBA 4, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): COc1ccc(Cn2c(/C=C/c3ccccc3)nc3ccccc32)cc1
InChIKey: RKUCORTZMBHNKW-DTQAZKPQSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.43, ALogP 5.26, HBA 3, HBD 0, PSA 27.05, QED 0.5
Compound (SMILES): O=C(C=C1SCCS1)/C=C/c1ccco1
InChIKey: NNAYSEVTPCELNP-ONEGZZNKSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 238.33, ALogP 3.18, HBA 4, HBD 0, PSA 30.21, QED 0.76
Compound (SMILES): SC1=Nc2ccccc2C1
InChIKey: IGJWTYFTQNHSEK-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3464 nM (pChEMBL 5.460000038146973)
Descriptors: MW 149.22, ALogP 2.2, HBA 1, HBD 1, PSA 12.36, QED 0.54
Compound (SMILES): Oc1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1
InChIKey: USJRSBYEUBALIV-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 4109 nM (pChEMBL 5.389999866485596)
Descriptors: MW 310.36, ALogP 5.24, HBA 2, HBD 2, PSA 48.91, QED 0.42
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GQAIPLQSFXPSBO-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.41, ALogP 4.47, HBA 6, HBD 1, PSA 94.05, QED 0.47
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: HCFNVMKEOPZLBL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.5, ALogP 3.85, HBA 7, HBD 2, PSA 111.28, QED 0.33
Compound (SMILES): Clc1cccc(Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: YZVOFVFKOCNLTQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 321.77, ALogP 4.21, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): O=C(/C=C/Nc1ccc(F)cc1F)c1cccs1
InChIKey: XZRBCJDNOUFWJB-AATRIKPKSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. SAR analysis of small molecule inhibitors of SKN-1 via a heat-shock counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 265.28, ALogP 3.83, HBA 3, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): c1ccc2c(c1)NC1(CCCCC1)n1c-2nc2ccccc21
InChIKey: KUXGAUKKKSACNW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.38, ALogP 4.75, HBA 3, HBD 1, PSA 29.85, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)nc1
InChIKey: DSUWJHNGFNVBJP-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4776 nM (pChEMBL 5.320000171661377)
Descriptors: MW 343.39, ALogP 4.76, HBA 4, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): COc1ccc(Cn2c(/C=C/c3ccccc3)nc3ccccc32)cc1
InChIKey: RKUCORTZMBHNKW-DTQAZKPQSA-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 340.43, ALogP 5.26, HBA 3, HBD 0, PSA 27.05, QED 0.5
Compound (SMILES): SC1=Nc2ccccc2C1
InChIKey: IGJWTYFTQNHSEK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3884 nM (pChEMBL 5.409999847412109)
Descriptors: MW 149.22, ALogP 2.2, HBA 1, HBD 1, PSA 12.36, QED 0.54
Compound (SMILES): Oc1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1
InChIKey: USJRSBYEUBALIV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.36, ALogP 5.24, HBA 2, HBD 2, PSA 48.91, QED 0.42
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GQAIPLQSFXPSBO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 396.41, ALogP 4.47, HBA 6, HBD 1, PSA 94.05, QED 0.47
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: HCFNVMKEOPZLBL-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 = 8509 nM (pChEMBL 5.070000171661377)
Descriptors: MW 469.5, ALogP 3.85, HBA 7, HBD 2, PSA 111.28, QED 0.33
Compound (SMILES): Clc1cccc(Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: YZVOFVFKOCNLTQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 321.77, ALogP 4.21, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)nc1
InChIKey: DSUWJHNGFNVBJP-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.39, ALogP 4.76, HBA 4, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): COc1ccc(Cn2c(/C=C/c3ccccc3)nc3ccccc32)cc1
InChIKey: RKUCORTZMBHNKW-DTQAZKPQSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 340.43, ALogP 5.26, HBA 3, HBD 0, PSA 27.05, QED 0.5
Compound (SMILES): SC1=Nc2ccccc2C1
InChIKey: IGJWTYFTQNHSEK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 149.22, ALogP 2.2, HBA 1, HBD 1, PSA 12.36, QED 0.54
Compound (SMILES): Oc1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1
InChIKey: USJRSBYEUBALIV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.36, ALogP 5.24, HBA 2, HBD 2, PSA 48.91, QED 0.42
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GQAIPLQSFXPSBO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 396.41, ALogP 4.47, HBA 6, HBD 1, PSA 94.05, QED 0.47
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: HCFNVMKEOPZLBL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 469.5, ALogP 3.85, HBA 7, HBD 2, PSA 111.28, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)nc1
InChIKey: DSUWJHNGFNVBJP-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.39, ALogP 4.76, HBA 4, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): COc1ccc(Cn2c(/C=C/c3ccccc3)nc3ccccc32)cc1
InChIKey: RKUCORTZMBHNKW-DTQAZKPQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 340.43, ALogP 5.26, HBA 3, HBD 0, PSA 27.05, QED 0.5
Compound (SMILES): SC1=Nc2ccccc2C1
InChIKey: IGJWTYFTQNHSEK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 149.22, ALogP 2.2, HBA 1, HBD 1, PSA 12.36, QED 0.54
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GQAIPLQSFXPSBO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.41, ALogP 4.47, HBA 6, HBD 1, PSA 94.05, QED 0.47
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: HCFNVMKEOPZLBL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 469.5, ALogP 3.85, HBA 7, HBD 2, PSA 111.28, QED 0.33
Compound (SMILES): SC1=Nc2ccccc2C1
InChIKey: IGJWTYFTQNHSEK-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 12448 nM (pChEMBL 4.909999847412109)
Descriptors: MW 149.22, ALogP 2.2, HBA 1, HBD 1, PSA 12.36, QED 0.54
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GQAIPLQSFXPSBO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.41, ALogP 4.47, HBA 6, HBD 1, PSA 94.05, QED 0.47
Compound (SMILES): SC1=Nc2ccccc2C1
InChIKey: IGJWTYFTQNHSEK-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 149.22, ALogP 2.2, HBA 1, HBD 1, PSA 12.36, QED 0.54
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GQAIPLQSFXPSBO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 4900.41 nM (pChEMBL 5.309999942779541)
Descriptors: MW 396.41, ALogP 4.47, HBA 6, HBD 1, PSA 94.05, QED 0.47
Compound (SMILES): SC1=Nc2ccccc2C1
InChIKey: IGJWTYFTQNHSEK-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 149.22, ALogP 2.2, HBA 1, HBD 1, PSA 12.36, QED 0.54
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GQAIPLQSFXPSBO-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 = 2811.7 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.41, ALogP 4.47, HBA 6, HBD 1, PSA 94.05, QED 0.47
Compound (SMILES): SC1=Nc2ccccc2C1
InChIKey: IGJWTYFTQNHSEK-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 149.22, ALogP 2.2, HBA 1, HBD 1, PSA 12.36, QED 0.54
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GQAIPLQSFXPSBO-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 396.41, ALogP 4.47, HBA 6, HBD 1, PSA 94.05, QED 0.47
Compound (SMILES): SC1=Nc2ccccc2C1
InChIKey: IGJWTYFTQNHSEK-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3365 nM (pChEMBL 5.46999979019165)
Descriptors: MW 149.22, ALogP 2.2, HBA 1, HBD 1, PSA 12.36, QED 0.54
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GQAIPLQSFXPSBO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.41, ALogP 4.47, HBA 6, HBD 1, PSA 94.05, QED 0.47
Compound (SMILES): SC1=Nc2ccccc2C1
InChIKey: IGJWTYFTQNHSEK-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 149.22, ALogP 2.2, HBA 1, HBD 1, PSA 12.36, QED 0.54
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GQAIPLQSFXPSBO-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 396.41, ALogP 4.47, HBA 6, HBD 1, PSA 94.05, QED 0.47
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GQAIPLQSFXPSBO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 396.41, ALogP 4.47, HBA 6, HBD 1, PSA 94.05, QED 0.47
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GQAIPLQSFXPSBO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.41, ALogP 4.47, HBA 6, HBD 1, PSA 94.05, QED 0.47
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GQAIPLQSFXPSBO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2277.91 nM (pChEMBL 5.639999866485596)
Descriptors: MW 396.41, ALogP 4.47, HBA 6, HBD 1, PSA 94.05, QED 0.47
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GQAIPLQSFXPSBO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.41, ALogP 4.47, HBA 6, HBD 1, PSA 94.05, QED 0.47
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GQAIPLQSFXPSBO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 = 9916 nM (pChEMBL 5)
Descriptors: MW 396.41, ALogP 4.47, HBA 6, HBD 1, PSA 94.05, QED 0.47
Compound (SMILES): COc1cc2c(ccc3cc(OC)c(OC)c(O)c32)cc1O
InChIKey: RFECGRRPIZBKMD-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 300.31, ALogP 3.43, HBA 5, HBD 2, PSA 68.15, QED 0.73
Compound (SMILES): COc1cc2c(ccc3cc(OC)c(OC)c(O)c32)cc1O
InChIKey: RFECGRRPIZBKMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 2192 nM (pChEMBL 5.659999847412109)
Descriptors: MW 300.31, ALogP 3.43, HBA 5, HBD 2, PSA 68.15, QED 0.73
Compound (SMILES): COc1cc2c(ccc3cc(OC)c(OC)c(O)c32)cc1O
InChIKey: RFECGRRPIZBKMD-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 13920 nM (pChEMBL 4.860000133514404)
Descriptors: MW 300.31, ALogP 3.43, HBA 5, HBD 2, PSA 68.15, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C(Sc2ccccc2)c2ccccc2)cc1
InChIKey: POVDUWJRDHWKDU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 398.51, ALogP 3.81, HBA 4, HBD 2, PSA 89.26, QED 0.62