lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C(=N/Nc1nc(-c2ccccc2)cs1)\c1cccs1
InChIKey: RUEBODAYVGBGIW-OQLLNIDSSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 285.4, ALogP 4.32, HBA 5, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): COc1ccc2c(c1)CCC(/C=N/c1ccc3c(c1)OCO3)=C2O
InChIKey: PTVSZBCJGCHNAJ-KEBDBYFISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 65500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 323.35, ALogP 4.04, HBA 5, HBD 1, PSA 60.28, QED 0.87
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nc(C)cc(O)n2)c(O)c1
InChIKey: SIZRILDZWSFJEO-LICLKQGHSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.38, ALogP 2.49, HBA 7, HBD 3, PSA 93.87, QED 0.56
Compound (SMILES): Cc1ccc(/C=c2/sc3nnc(-c4ccccc4Cl)n3c2=O)o1
InChIKey: ZNWOMYOAOGOZGQ-MDWZMJQESA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 343.8, ALogP 2.92, HBA 6, HBD 0, PSA 60.4, QED 0.56
Compound (SMILES): COc1ccccc1/N=c1\oc2cc(O)ccc2cc1C(=O)NCC1CCCO1
InChIKey: ZUQOTSUCEFVBFP-GYHWCHFESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.43, ALogP 3.29, HBA 6, HBD 2, PSA 93.29, QED 0.69
Compound (SMILES): Cc1cc(N/N=C/c2ccc(O)c(C)c2O)nc(-c2ccccc2O)n1
InChIKey: RPAJLGIXQVWOSR-KEBDBYFISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.38, ALogP 3.32, HBA 7, HBD 4, PSA 110.86, QED 0.42
Compound (SMILES): C/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: LBXQSZJEANWEQV-RIAJZNQQSA-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 347.42, ALogP 2.81, HBA 8, HBD 3, PSA 90.34, QED 0.5
Compound (SMILES): O=C(N/N=C\c1ccc([N+](=O)[O-])s1)c1cncc(Br)c1
InChIKey: YEDSXCJEAFAHKT-NSIKDUERSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.17, ALogP 2.58, HBA 6, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): CC(=O)/N=c1\sc2nc3ccccc3nc2n1N(C(C)=O)C(C)=O
InChIKey: LKEZQXUSGJDRKD-NXVVXOECSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.37, ALogP 1.12, HBA 7, HBD 0, PSA 97.52, QED 0.66
Compound (SMILES): CC(C)CNC1=CC(=O)CC(c2ccco2)C1
InChIKey: HQHOUAWSPAQTBF-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  31256 nM (pChEMBL 4.505000114440918)
Descriptors: MW 233.31, ALogP 2.86, HBA 3, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): OC1=C(/C=N/c2ccc(O)cc2)CCCC1
InChIKey: ATQZUNXXRSMXSK-NTEUORMPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 217.27, ALogP 3.48, HBA 3, HBD 2, PSA 52.82, QED 0.74
Compound (SMILES): Cc1nnc(N/N=C/c2cc([N+](=O)[O-])c(N3CCC(C)CC3)cc2N2CCC(C)CC2)n1N.Cl
InChIKey: GVQCQRDATWJHAO-SXMBIPSUSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 455.57, ALogP 3.13, HBA 10, HBD 2, PSA 130.74, QED 0.29
Compound (SMILES): O=C(N/N=C/c1cc2c3c(c1O)CCCN3CCC2)c1ccccc1O
InChIKey: XRPDZGHUTLBFJI-CIAFOILYSA-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 = 1424 nM (pChEMBL 5.849999904632568)
Descriptors: MW 351.41, ALogP 2.56, HBA 5, HBD 3, PSA 85.16, QED 0.59
Compound (SMILES): CN(C)c1ccc(/N=C/c2ccco2)cc1
InChIKey: JRYZHBZAMKMHEZ-GXDHUFHOSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 214.27, ALogP 3.1, HBA 3, HBD 0, PSA 28.74, QED 0.73
Compound (SMILES): COc1cccc(/C=N\NC(=O)C2=NNC(=O)C2C)c1O
InChIKey: IHAXRNJDKYABKN-NSIKDUERSA-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 290.28, ALogP -0.03, HBA 6, HBD 3, PSA 112.38, QED 0.53
Compound (SMILES): CC1=C/C(=N\OS(=O)(=O)c2ccccc2)C=CC1=O
InChIKey: XTGPABZHVNQSCA-KAMYIIQDSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 277.3, ALogP 1.83, HBA 5, HBD 0, PSA 72.8, QED 0.62
Compound (SMILES): O=C1C(/C=N/c2ccccc2O)=C(O)c2ccccc21
InChIKey: JZLYNIACPQFENR-RQZCQDPDSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67536 nM (pChEMBL 4.170000076293945)
Descriptors: MW 265.27, ALogP 3.26, HBA 4, HBD 2, PSA 69.89, QED 0.82
Compound (SMILES): CN(C)c1ccc(/C=N/n2ncc3ccccc32)cc1
InChIKey: UNZHITZXBPGMBR-GZTJUZNOSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.33, ALogP 2.98, HBA 4, HBD 0, PSA 33.42, QED 0.68
Compound (SMILES): Oc1ccc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)c(O)c1O
InChIKey: QGDHKQMZPUEQRB-DEDYPNTBSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.4, ALogP 2.77, HBA 5, HBD 4, PSA 85.08, QED 0.24
Compound (SMILES): CC1CCCC(/C=N/c2ccc(O)cc2)=C1O
InChIKey: JAUOQDBSYZYNSH-OQLLNIDSSA-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 231.29, ALogP 3.73, HBA 3, HBD 2, PSA 52.82, QED 0.76
Compound (SMILES): O=[N+]([O-])c1cc(/C=N\Nc2nccs2)ccc1O
InChIKey: YVFBHCHPXSDCKT-SDQBBNPISA-N
Target: Mothers against decapentaplegic homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P84022
Assay: PUBCHEM_BIOASSAY: SMAD Transcription Factor Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 630 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 30940 nM (pChEMBL 4.510000228881836)
Descriptors: MW 264.27, ALogP 2.2, HBA 7, HBD 2, PSA 100.65, QED 0.5
Compound (SMILES): Cc1ccc(/N=c2\oc3cc(O)ccc3cc2C(N)=O)cc1
InChIKey: LCADLHMANRRQQG-ZPHPHTNESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.31, ALogP 2.78, HBA 4, HBD 2, PSA 88.82, QED 0.76
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)/N=C2\C=CC(=O)C(Cl)=C2)c(C)c1
InChIKey: BBRMKSTVHDPHOJ-SFQUDFHCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.8, ALogP 3, HBA 3, HBD 0, PSA 63.57, QED 0.79
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1cccnc1)=C\c1ccccc1
InChIKey: IPIWDNFQVKTCOF-MINACNRQSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.41, ALogP 3.57, HBA 6, HBD 1, PSA 55.96, QED 0.59
Compound (SMILES): Oc1ccc(/C=N/Nc2ncc(Br)cn2)c(O)c1
InChIKey: QXJFPQOMUJKGCR-SYZQJQIISA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 828.7 nM (pChEMBL 6.079999923706055)
Descriptors: MW 309.12, ALogP 2.1, HBA 6, HBD 3, PSA 90.63, QED 0.6
Compound (SMILES): CC(C)n1/c(=N/C(=O)c2ccco2)c(C#N)cc2c(=O)n3ccccc3cc21
InChIKey: WGYLGRKNLKPQND-FCDQGJHFSA-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  95913 nM (pChEMBL 4.01800012588501)
Descriptors: MW 372.38, ALogP 3.04, HBA 6, HBD 0, PSA 92.77, QED 0.51
Compound (SMILES): CC(C)(C)c1nnc(N/N=C/c2cc(Br)ccc2O)n(N)c1=O
InChIKey: XDOWPDHXYFHVDB-REZTVBANSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.23, ALogP 1.56, HBA 8, HBD 3, PSA 118.42, QED 0.42
Compound (SMILES): COc1cccc(/C=N/Nc2ccc(C(=O)O)cc2)c1O
InChIKey: XDVHFEHZXISHQZ-CXUHLZMHSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 33158 nM (pChEMBL 4.480000019073486)
Descriptors: MW 286.29, ALogP 2.55, HBA 5, HBD 3, PSA 91.15, QED 0.58
Compound (SMILES): Brc1ccc(N/N=C(/N=Nc2nn[nH]n2)c2ccccc2)cc1
InChIKey: DAXFTEHLGLQKMU-BRAXBSALSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.2, ALogP 3.52, HBA 6, HBD 2, PSA 103.57, QED 0.32
Compound (SMILES): C(=N/Nc1nc(-c2ccccc2)cs1)\c1cccs1
InChIKey: RUEBODAYVGBGIW-OQLLNIDSSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 285.4, ALogP 4.32, HBA 5, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): COc1ccc2c(c1)CCC(/C=N/c1ccc3c(c1)OCO3)=C2O
InChIKey: PTVSZBCJGCHNAJ-KEBDBYFISA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 323.35, ALogP 4.04, HBA 5, HBD 1, PSA 60.28, QED 0.87
Compound (SMILES): Cc1ccc(/C=c2/sc3nnc(-c4ccccc4Cl)n3c2=O)o1
InChIKey: ZNWOMYOAOGOZGQ-MDWZMJQESA-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 343.8, ALogP 2.92, HBA 6, HBD 0, PSA 60.4, QED 0.56
Compound (SMILES): COc1ccccc1/N=c1\oc2cc(O)ccc2cc1C(=O)NCC1CCCO1
InChIKey: ZUQOTSUCEFVBFP-GYHWCHFESA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 394.43, ALogP 3.29, HBA 6, HBD 2, PSA 93.29, QED 0.69
Compound (SMILES): Cc1cc(N/N=C/c2ccc(O)c(C)c2O)nc(-c2ccccc2O)n1
InChIKey: RPAJLGIXQVWOSR-KEBDBYFISA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.38, ALogP 3.32, HBA 7, HBD 4, PSA 110.86, QED 0.42
Compound (SMILES): C/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: LBXQSZJEANWEQV-RIAJZNQQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.42, ALogP 2.81, HBA 8, HBD 3, PSA 90.34, QED 0.5
Compound (SMILES): O=C(N/N=C\c1ccc([N+](=O)[O-])s1)c1cncc(Br)c1
InChIKey: YEDSXCJEAFAHKT-NSIKDUERSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4343 nM (pChEMBL 5.360000133514404)
Descriptors: MW 355.17, ALogP 2.58, HBA 6, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): OC1=C(/C=N/c2ccc(O)cc2)CCCC1
InChIKey: ATQZUNXXRSMXSK-NTEUORMPSA-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 217.27, ALogP 3.48, HBA 3, HBD 2, PSA 52.82, QED 0.74
Compound (SMILES): Cc1nnc(N/N=C/c2cc([N+](=O)[O-])c(N3CCC(C)CC3)cc2N2CCC(C)CC2)n1N.Cl
InChIKey: GVQCQRDATWJHAO-SXMBIPSUSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 455.57, ALogP 3.13, HBA 10, HBD 2, PSA 130.74, QED 0.29
Compound (SMILES): O=C(N/N=C/c1cc2c3c(c1O)CCCN3CCC2)c1ccccc1O
InChIKey: XRPDZGHUTLBFJI-CIAFOILYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Candida dubliniensis (strain CD36 / CBS 7987 / NCPF 3949 / NRRLY-17841) (Yeast)
UniProt: B9W6M3
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Calcineurin. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 18232 nM (pChEMBL 4.739999771118164)
Descriptors: MW 351.41, ALogP 2.56, HBA 5, HBD 3, PSA 85.16, QED 0.59
Compound (SMILES): CN(C)c1ccc(/N=C/c2ccco2)cc1
InChIKey: JRYZHBZAMKMHEZ-GXDHUFHOSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 214.27, ALogP 3.1, HBA 3, HBD 0, PSA 28.74, QED 0.73
Compound (SMILES): COc1cccc(/C=N\NC(=O)C2=NNC(=O)C2C)c1O
InChIKey: IHAXRNJDKYABKN-NSIKDUERSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.28, ALogP -0.03, HBA 6, HBD 3, PSA 112.38, QED 0.53
Compound (SMILES): CC1=C/C(=N\OS(=O)(=O)c2ccccc2)C=CC1=O
InChIKey: XTGPABZHVNQSCA-KAMYIIQDSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.3, ALogP 1.83, HBA 5, HBD 0, PSA 72.8, QED 0.62
Compound (SMILES): O=C1C(/C=N/c2ccccc2O)=C(O)c2ccccc21
InChIKey: JZLYNIACPQFENR-RQZCQDPDSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 265.27, ALogP 3.26, HBA 4, HBD 2, PSA 69.89, QED 0.82
Compound (SMILES): CN(C)c1ccc(/C=N/n2ncc3ccccc32)cc1
InChIKey: UNZHITZXBPGMBR-GZTJUZNOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.33, ALogP 2.98, HBA 4, HBD 0, PSA 33.42, QED 0.68
Compound (SMILES): Oc1ccc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)c(O)c1O
InChIKey: QGDHKQMZPUEQRB-DEDYPNTBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.4, ALogP 2.77, HBA 5, HBD 4, PSA 85.08, QED 0.24
Compound (SMILES): CC1CCCC(/C=N/c2ccc(O)cc2)=C1O
InChIKey: JAUOQDBSYZYNSH-OQLLNIDSSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 231.29, ALogP 3.73, HBA 3, HBD 2, PSA 52.82, QED 0.76
Compound (SMILES): O=[N+]([O-])c1cc(/C=N\Nc2nccs2)ccc1O
InChIKey: YVFBHCHPXSDCKT-SDQBBNPISA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 264.27, ALogP 2.2, HBA 7, HBD 2, PSA 100.65, QED 0.5
Compound (SMILES): Cc1ccc(/N=c2\oc3cc(O)ccc3cc2C(N)=O)cc1
InChIKey: LCADLHMANRRQQG-ZPHPHTNESA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 294.31, ALogP 2.78, HBA 4, HBD 2, PSA 88.82, QED 0.76
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)/N=C2\C=CC(=O)C(Cl)=C2)c(C)c1
InChIKey: BBRMKSTVHDPHOJ-SFQUDFHCSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12493.2 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.8, ALogP 3, HBA 3, HBD 0, PSA 63.57, QED 0.79
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1cccnc1)=C\c1ccccc1
InChIKey: IPIWDNFQVKTCOF-MINACNRQSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  58050 nM (pChEMBL 4.236000061035156)
Descriptors: MW 321.41, ALogP 3.57, HBA 6, HBD 1, PSA 55.96, QED 0.59
Compound (SMILES): CC(C)(C)c1nnc(N/N=C/c2cc(Br)ccc2O)n(N)c1=O
InChIKey: XDOWPDHXYFHVDB-REZTVBANSA-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 = 2118 nM (pChEMBL 5.670000076293945)
Descriptors: MW 381.23, ALogP 1.56, HBA 8, HBD 3, PSA 118.42, QED 0.42
Compound (SMILES): COc1cccc(/C=N/Nc2ccc(C(=O)O)cc2)c1O
InChIKey: XDVHFEHZXISHQZ-CXUHLZMHSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 286.29, ALogP 2.55, HBA 5, HBD 3, PSA 91.15, QED 0.58
Compound (SMILES): Brc1ccc(N/N=C(/N=Nc2nn[nH]n2)c2ccccc2)cc1
InChIKey: DAXFTEHLGLQKMU-BRAXBSALSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.2, ALogP 3.52, HBA 6, HBD 2, PSA 103.57, QED 0.32
Compound (SMILES): COc1ccc2c(c1)CCC(/C=N/c1ccc3c(c1)OCO3)=C2O
InChIKey: PTVSZBCJGCHNAJ-KEBDBYFISA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.35, ALogP 4.04, HBA 5, HBD 1, PSA 60.28, QED 0.87
Compound (SMILES): Cc1ccc(/C=c2/sc3nnc(-c4ccccc4Cl)n3c2=O)o1
InChIKey: ZNWOMYOAOGOZGQ-MDWZMJQESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 343.8, ALogP 2.92, HBA 6, HBD 0, PSA 60.4, QED 0.56
Compound (SMILES): Cc1cc(N/N=C/c2ccc(O)c(C)c2O)nc(-c2ccccc2O)n1
InChIKey: RPAJLGIXQVWOSR-KEBDBYFISA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 350.38, ALogP 3.32, HBA 7, HBD 4, PSA 110.86, QED 0.42
Compound (SMILES): C/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: LBXQSZJEANWEQV-RIAJZNQQSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 347.42, ALogP 2.81, HBA 8, HBD 3, PSA 90.34, QED 0.5
Compound (SMILES): O=C(N/N=C\c1ccc([N+](=O)[O-])s1)c1cncc(Br)c1
InChIKey: YEDSXCJEAFAHKT-NSIKDUERSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 20185 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.17, ALogP 2.58, HBA 6, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): OC1=C(/C=N/c2ccc(O)cc2)CCCC1
InChIKey: ATQZUNXXRSMXSK-NTEUORMPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 217.27, ALogP 3.48, HBA 3, HBD 2, PSA 52.82, QED 0.74
Compound (SMILES): Cc1nnc(N/N=C/c2cc([N+](=O)[O-])c(N3CCC(C)CC3)cc2N2CCC(C)CC2)n1N.Cl
InChIKey: GVQCQRDATWJHAO-SXMBIPSUSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 455.57, ALogP 3.13, HBA 10, HBD 2, PSA 130.74, QED 0.29
Compound (SMILES): O=C(N/N=C/c1cc2c3c(c1O)CCCN3CCC2)c1ccccc1O
InChIKey: XRPDZGHUTLBFJI-CIAFOILYSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.41, ALogP 2.56, HBA 5, HBD 3, PSA 85.16, QED 0.59
Compound (SMILES): CN(C)c1ccc(/N=C/c2ccco2)cc1
InChIKey: JRYZHBZAMKMHEZ-GXDHUFHOSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 214.27, ALogP 3.1, HBA 3, HBD 0, PSA 28.74, QED 0.73
Compound (SMILES): CC1=C/C(=N\OS(=O)(=O)c2ccccc2)C=CC1=O
InChIKey: XTGPABZHVNQSCA-KAMYIIQDSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.3, ALogP 1.83, HBA 5, HBD 0, PSA 72.8, QED 0.62
Compound (SMILES): O=C1C(/C=N/c2ccccc2O)=C(O)c2ccccc21
InChIKey: JZLYNIACPQFENR-RQZCQDPDSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 265.27, ALogP 3.26, HBA 4, HBD 2, PSA 69.89, QED 0.82
Compound (SMILES): CN(C)c1ccc(/C=N/n2ncc3ccccc32)cc1
InChIKey: UNZHITZXBPGMBR-GZTJUZNOSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.33, ALogP 2.98, HBA 4, HBD 0, PSA 33.42, QED 0.68
Compound (SMILES): Oc1ccc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)c(O)c1O
InChIKey: QGDHKQMZPUEQRB-DEDYPNTBSA-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 384.4, ALogP 2.77, HBA 5, HBD 4, PSA 85.08, QED 0.24
Compound (SMILES): CC1CCCC(/C=N/c2ccc(O)cc2)=C1O
InChIKey: JAUOQDBSYZYNSH-OQLLNIDSSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 231.29, ALogP 3.73, HBA 3, HBD 2, PSA 52.82, QED 0.76
Compound (SMILES): O=[N+]([O-])c1cc(/C=N\Nc2nccs2)ccc1O
InChIKey: YVFBHCHPXSDCKT-SDQBBNPISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.27, ALogP 2.2, HBA 7, HBD 2, PSA 100.65, QED 0.5
Compound (SMILES): Cc1ccc(/N=c2\oc3cc(O)ccc3cc2C(N)=O)cc1
InChIKey: LCADLHMANRRQQG-ZPHPHTNESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.31, ALogP 2.78, HBA 4, HBD 2, PSA 88.82, QED 0.76
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)/N=C2\C=CC(=O)C(Cl)=C2)c(C)c1
InChIKey: BBRMKSTVHDPHOJ-SFQUDFHCSA-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 323.8, ALogP 3, HBA 3, HBD 0, PSA 63.57, QED 0.79
Compound (SMILES): CC(C)(C)c1nnc(N/N=C/c2cc(Br)ccc2O)n(N)c1=O
InChIKey: XDOWPDHXYFHVDB-REZTVBANSA-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 381.23, ALogP 1.56, HBA 8, HBD 3, PSA 118.42, QED 0.42
Compound (SMILES): COc1cccc(/C=N/Nc2ccc(C(=O)O)cc2)c1O
InChIKey: XDVHFEHZXISHQZ-CXUHLZMHSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 286.29, ALogP 2.55, HBA 5, HBD 3, PSA 91.15, QED 0.58
Compound (SMILES): Brc1ccc(N/N=C(/N=Nc2nn[nH]n2)c2ccccc2)cc1
InChIKey: DAXFTEHLGLQKMU-BRAXBSALSA-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 371.2, ALogP 3.52, HBA 6, HBD 2, PSA 103.57, QED 0.32
Compound (SMILES): COc1ccc2c(c1)CCC(/C=N/c1ccc3c(c1)OCO3)=C2O
InChIKey: PTVSZBCJGCHNAJ-KEBDBYFISA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.35, ALogP 4.04, HBA 5, HBD 1, PSA 60.28, QED 0.87
Compound (SMILES): C/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: LBXQSZJEANWEQV-RIAJZNQQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8844.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.42, ALogP 2.81, HBA 8, HBD 3, PSA 90.34, QED 0.5
Compound (SMILES): O=C(N/N=C\c1ccc([N+](=O)[O-])s1)c1cncc(Br)c1
InChIKey: YEDSXCJEAFAHKT-NSIKDUERSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4343 nM (pChEMBL 5.360000133514404)
Descriptors: MW 355.17, ALogP 2.58, HBA 6, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): OC1=C(/C=N/c2ccc(O)cc2)CCCC1
InChIKey: ATQZUNXXRSMXSK-NTEUORMPSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  6660 nM (pChEMBL 5.177000045776367)
Descriptors: MW 217.27, ALogP 3.48, HBA 3, HBD 2, PSA 52.82, QED 0.74
Compound (SMILES): Cc1nnc(N/N=C/c2cc([N+](=O)[O-])c(N3CCC(C)CC3)cc2N2CCC(C)CC2)n1N.Cl
InChIKey: GVQCQRDATWJHAO-SXMBIPSUSA-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 455.57, ALogP 3.13, HBA 10, HBD 2, PSA 130.74, QED 0.29
Compound (SMILES): O=C(N/N=C/c1cc2c3c(c1O)CCCN3CCC2)c1ccccc1O
InChIKey: XRPDZGHUTLBFJI-CIAFOILYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 351.41, ALogP 2.56, HBA 5, HBD 3, PSA 85.16, QED 0.59
Compound (SMILES): CN(C)c1ccc(/N=C/c2ccco2)cc1
InChIKey: JRYZHBZAMKMHEZ-GXDHUFHOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 214.27, ALogP 3.1, HBA 3, HBD 0, PSA 28.74, QED 0.73
Compound (SMILES): CC1=C/C(=N\OS(=O)(=O)c2ccccc2)C=CC1=O
InChIKey: XTGPABZHVNQSCA-KAMYIIQDSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 277.3, ALogP 1.83, HBA 5, HBD 0, PSA 72.8, QED 0.62
Compound (SMILES): CN(C)c1ccc(/C=N/n2ncc3ccccc32)cc1
InChIKey: UNZHITZXBPGMBR-GZTJUZNOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 264.33, ALogP 2.98, HBA 4, HBD 0, PSA 33.42, QED 0.68
Compound (SMILES): CC1CCCC(/C=N/c2ccc(O)cc2)=C1O
InChIKey: JAUOQDBSYZYNSH-OQLLNIDSSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  26910 nM (pChEMBL 4.570000171661377)
Descriptors: MW 231.29, ALogP 3.73, HBA 3, HBD 2, PSA 52.82, QED 0.76
Compound (SMILES): O=[N+]([O-])c1cc(/C=N\Nc2nccs2)ccc1O
InChIKey: YVFBHCHPXSDCKT-SDQBBNPISA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 264.27, ALogP 2.2, HBA 7, HBD 2, PSA 100.65, QED 0.5
Compound (SMILES): Cc1ccc(/N=c2\oc3cc(O)ccc3cc2C(N)=O)cc1
InChIKey: LCADLHMANRRQQG-ZPHPHTNESA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 294.31, ALogP 2.78, HBA 4, HBD 2, PSA 88.82, QED 0.76
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)/N=C2\C=CC(=O)C(Cl)=C2)c(C)c1
InChIKey: BBRMKSTVHDPHOJ-SFQUDFHCSA-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 323.8, ALogP 3, HBA 3, HBD 0, PSA 63.57, QED 0.79
Compound (SMILES): CC(C)(C)c1nnc(N/N=C/c2cc(Br)ccc2O)n(N)c1=O
InChIKey: XDOWPDHXYFHVDB-REZTVBANSA-N
Target: Large ribosomal subunit protein eL19A (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P0CX82
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically RPL19A based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488814, AID488818]
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 381.23, ALogP 1.56, HBA 8, HBD 3, PSA 118.42, QED 0.42
Compound (SMILES): Brc1ccc(N/N=C(/N=Nc2nn[nH]n2)c2ccccc2)cc1
InChIKey: DAXFTEHLGLQKMU-BRAXBSALSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 371.2, ALogP 3.52, HBA 6, HBD 2, PSA 103.57, QED 0.32
Compound (SMILES): COc1ccc2c(c1)CCC(/C=N/c1ccc3c(c1)OCO3)=C2O
InChIKey: PTVSZBCJGCHNAJ-KEBDBYFISA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 323.35, ALogP 4.04, HBA 5, HBD 1, PSA 60.28, QED 0.87
Compound (SMILES): C/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: LBXQSZJEANWEQV-RIAJZNQQSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 347.42, ALogP 2.81, HBA 8, HBD 3, PSA 90.34, QED 0.5
Compound (SMILES): OC1=C(/C=N/c2ccc(O)cc2)CCCC1
InChIKey: ATQZUNXXRSMXSK-NTEUORMPSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  12530 nM (pChEMBL 4.9019999504089355)
Descriptors: MW 217.27, ALogP 3.48, HBA 3, HBD 2, PSA 52.82, QED 0.74
Compound (SMILES): O=C(N/N=C/c1cc2c3c(c1O)CCCN3CCC2)c1ccccc1O
InChIKey: XRPDZGHUTLBFJI-CIAFOILYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.41, ALogP 2.56, HBA 5, HBD 3, PSA 85.16, QED 0.59
Compound (SMILES): CN(C)c1ccc(/N=C/c2ccco2)cc1
InChIKey: JRYZHBZAMKMHEZ-GXDHUFHOSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 214.27, ALogP 3.1, HBA 3, HBD 0, PSA 28.74, QED 0.73