lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Br)cc1/C=N/n1c(C)nnc1C
InChIKey: KPQHCOZTSINBRV-VGOFMYFVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 309.17, ALogP 2.55, HBA 5, HBD 0, PSA 52.3, QED 0.82
Compound (SMILES): O=C1NCCCC1C(=O)N/N=C/c1ccccc1
InChIKey: QIQUQVCYBQVNJV-OQLLNIDSSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 245.28, ALogP 0.66, HBA 3, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2ccc3c(c2)OCO3)c1
InChIKey: OPOLKWVBRQDJAC-RGVLZGJSSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.35, ALogP 2.53, HBA 5, HBD 2, PSA 89.02, QED 0.66
Compound (SMILES): COc1ccc(CCC(=O)N/N=C\c2cccs2)cc1
InChIKey: GYNQVUHQXZDDSQ-WJDWOHSUSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.37, ALogP 2.84, HBA 4, HBD 1, PSA 50.69, QED 0.66
Compound (SMILES): CCC1CCCCN1c1ccc([N+](=O)[O-])cc1/C=N/NC(=O)Cn1c2ccccc2c(=O)c2ccccc21
InChIKey: YJRMCBQSZLBKBK-UXHLAJHPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 511.58, ALogP 4.98, HBA 7, HBD 1, PSA 109.84, QED 0.16
Compound (SMILES): O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1c(Cl)cccc1Cl
InChIKey: WMLKTVVJJSAFQD-RGVLZGJSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.27, ALogP 1.28, HBA 5, HBD 2, PSA 83.03, QED 0.33
Compound (SMILES): CCOc1cc(/C=N/NC(=O)CN2CCCCC2)ccc1O
InChIKey: VULOICOMULBIES-GZTJUZNOSA-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  50380 nM (pChEMBL 4.297999858856201)
Descriptors: MW 305.38, ALogP 1.73, HBA 5, HBD 2, PSA 74.16, QED 0.62
Compound (SMILES): CCCC/C(C)=N/NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIKey: IUQJVNIWPPDHPF-CJLVFECKSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.4, ALogP 4.33, HBA 4, HBD 1, PSA 78.84, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(/C=N/NC(=S)Nc2cccnc2)cc1
InChIKey: UEQRQDZXCAEJBS-YBFXNURJSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.44, ALogP 3.7, HBA 3, HBD 2, PSA 49.31, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2ccncc2)s1
InChIKey: WVGIIIATAHRFDJ-ZSOIEALJSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 245.31, ALogP 2.22, HBA 4, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): COc1cc(/C=N/NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc(OC)c1OC
InChIKey: ZAOQJIZBQXSYBM-RDRPBHBLSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 568.65, ALogP 3.05, HBA 8, HBD 2, PSA 135.63, QED 0.24
Compound (SMILES): Cc1cccc(/N=C(\N2CCOCC2)P(=O)(N2CCOCC2)N2CCOCC2)c1
InChIKey: GUTWONDORWPAQE-QZQOTICOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.47, ALogP 2.17, HBA 5, HBD 0, PSA 66.84, QED 0.42
Compound (SMILES): Cc1ccc2occ(/C=N/O)c(=O)c2c1
InChIKey: ZMADWYYNFSUAMK-LFYBBSHMSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 203.2, ALogP 1.91, HBA 4, HBD 1, PSA 62.8, QED 0.44
Compound (SMILES): COc1ccc(/C=N/NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: ZEXZRUPBNIXOJK-WGOQTCKBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 495.56, ALogP 2.81, HBA 7, HBD 1, PSA 106.53, QED 0.36
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2c(Cl)cccc2Cl)c1CN1CCOCC1
InChIKey: SSTDKZNAMUJFCJ-ODCIPOBUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 466.29, ALogP 1.14, HBA 11, HBD 2, PSA 149.58, QED 0.4
Compound (SMILES): Fc1ccccc1-c1cs/c(=N\c2cccnc2)n1CCCn1ccnc1
InChIKey: AHWQMRNCOPKAGT-GFMRDNFCSA-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 379.46, ALogP 4.27, HBA 6, HBD 0, PSA 48, QED 0.5
Compound (SMILES): COc1cc(/C=N/N(C)C)ccc1OC(=O)c1ccco1
InChIKey: SULMITOUESZHII-MHWRWJLKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.3, ALogP 2.4, HBA 6, HBD 0, PSA 64.27, QED 0.37
Compound (SMILES): CC(/C=N/NC(=O)COc1ccccc1C)=N\NC(=O)COc1ccccc1C
InChIKey: BCXKXYOAEHXRPC-RANSOGHASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.45, ALogP 2.36, HBA 6, HBD 2, PSA 101.38, QED 0.5
Compound (SMILES): Cn1ccs/c1=N\C(=O)Nc1cccc(Cl)c1
InChIKey: VXVHNTWNSVPFOF-KAMYIIQDSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 267.74, ALogP 2.87, HBA 3, HBD 1, PSA 46.39, QED 0.85
Compound (SMILES): O=C(N/N=C/c1ccc(OCC2COCCO2)cc1)c1ccc(Br)cc1
InChIKey: ITGNYSARGJOTTL-SRZZPIQSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 419.28, ALogP 3.01, HBA 5, HBD 1, PSA 69.15, QED 0.58
Compound (SMILES): Cc1ccc(/N=C(\N(C)C)P(=O)(N(C)C)N(C)C)cc1
InChIKey: DWDOYMRXINJFMV-CCEZHUSRSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 296.36, ALogP 2.86, HBA 2, HBD 0, PSA 39.15, QED 0.49
Compound (SMILES): CC(=O)/C(=N/Nc1cccc(Cl)c1)N1CCOCC1.Cl
InChIKey: LCEKMYCWKGBIKW-UNVLYCKESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.74, ALogP 1.99, HBA 4, HBD 1, PSA 53.93, QED 0.52
Compound (SMILES): Nc1nc2ccccc2n1/N=C/c1ccc(Br)cc1
InChIKey: UYVHMKYZWQPRQA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.17, ALogP 3.26, HBA 4, HBD 1, PSA 56.2, QED 0.74
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=c3/sc4nc5ccccc5n4c3=O)c2C)cc1
InChIKey: DHKPHKWBWSLFKR-FYJGNVAPSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 385.49, ALogP 4.17, HBA 5, HBD 0, PSA 39.3, QED 0.46
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)N/N=C/c1ccc(F)cc1
InChIKey: MADOWIHVMCLFJO-KEBDBYFISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.32, ALogP 3, HBA 2, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1ccccn1
InChIKey: RKSPDRGYXVCSEC-SAPNQHFASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 330.38, ALogP 3.28, HBA 6, HBD 1, PSA 81.01, QED 0.66
Compound (SMILES): C/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1cccc(NC(=O)c2ccccc2C)c1
InChIKey: VFFSEEMAXGTGCH-AFUMVMLFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 468.36, ALogP 4.21, HBA 5, HBD 2, PSA 88.38, QED 0.43
Compound (SMILES): CCn1cc(C(=O)/N=c2\sc3ccccc3n2C)c(=O)c2ccc(C)nc21
InChIKey: PTBMSQSMCILKAJ-XDOYNYLZSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.46, ALogP 3.02, HBA 6, HBD 0, PSA 69.25, QED 0.54
Compound (SMILES): CC(=N\O)/C(CN(C)C)=N/O
InChIKey: DOEFUIMTXWAGKN-KQQUZDAGSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 159.19, ALogP 0.23, HBA 5, HBD 2, PSA 68.42, QED 0.35
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccccc2OC)cc1COc1ccc(C)cc1
InChIKey: OEXRHNGVSPPFHR-MFKUBSTISA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.47, ALogP 4.36, HBA 5, HBD 1, PSA 69.15, QED 0.45
Compound (SMILES): O=C(N/N=C1\CCCc2ccccc21)C(O)c1ccccc1
InChIKey: TWQZWFXUEHGDSY-KNTRCKAVSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.35, ALogP 2.58, HBA 3, HBD 2, PSA 61.69, QED 0.85
Compound (SMILES): CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cccs1
InChIKey: JVWJDBLFPOGJGF-DTQAZKPQSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.38, ALogP 3.73, HBA 5, HBD 1, PSA 58.89, QED 0.85
Compound (SMILES): CC(C)(C)CC(C)(C)/N=C1/C=C(O)OC12CCCCC2
InChIKey: MQNHXOGHQWRLII-AQTBWJFISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.42, ALogP 4.77, HBA 3, HBD 1, PSA 41.82, QED 0.79
Compound (SMILES): CN(C)/C=N/c1ncc(C(=O)OC(C)(C)C)s1
InChIKey: POLKYAGDNCXWDC-NTUHNPAUSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.34, ALogP 2.32, HBA 5, HBD 0, PSA 54.79, QED 0.47
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O
InChIKey: LDQXAOQVUJRIDO-NGYBGAFCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.19, ALogP 2.2, HBA 6, HBD 1, PSA 113.11, QED 0.27
Compound (SMILES): CCN1C(=O)CS/C1=N\C12CC3CC(CC(C3)C1)C2
InChIKey: GMGZVTAXWYBZQJ-PEZBUJJGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 278.42, ALogP 2.91, HBA 3, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): CO/N=C1\CSC2c3ccccc3C(=O)N2Cc2sccc21
InChIKey: SCVLSUXYUWLYKX-GHRIWEEISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.43, ALogP 3.5, HBA 5, HBD 0, PSA 41.9, QED 0.75
Compound (SMILES): CCCC1C(C(=O)OCC)=C(C)N=C(C)/C1=C(/O)OCC
InChIKey: YWWRDQDXYDNHQX-FYWRMAATSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.38, ALogP 3.52, HBA 5, HBD 1, PSA 68.12, QED 0.6
Compound (SMILES): COc1ccc(/C=N\Nc2ccccn2)c(OC)c1
InChIKey: VCBFABXCFGIWDO-YBEGLDIGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 257.29, ALogP 2.54, HBA 5, HBD 1, PSA 55.74, QED 0.66
Compound (SMILES): CCn1/c(=N/C(=O)CSCC(=O)Nc2nccs2)sc2ccccc21
InChIKey: JPDMUHBVMTVDPV-MNDPQUGUSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.53, ALogP 2.98, HBA 7, HBD 1, PSA 76.35, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N/N=c2\oc3c(OC)cccc3cc2S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIKey: HIPYUXUBNFJHJU-QPLCGJKRSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 544.61, ALogP 3.39, HBA 9, HBD 1, PSA 133.5, QED 0.33
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1ccncc1
InChIKey: KVTHRYYEAVTAKK-ZVHZXABRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.41, ALogP 3.61, HBA 7, HBD 1, PSA 115.31, QED 0.3
Compound (SMILES): CC(=O)Nc1ccc(/C(C)=N/NC(=O)C2CC2c2ccccc2)cc1
InChIKey: KWTRHSBWDVUTFD-LPYMAVHISA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 335.41, ALogP 3.29, HBA 3, HBD 2, PSA 70.56, QED 0.65
Compound (SMILES): O=S1(=O)N=C(N(CCO)/N=C/c2ccccc2)c2ccccc21
InChIKey: DAAZAPCUEHVOIL-SFQUDFHCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 329.38, ALogP 1.46, HBA 5, HBD 1, PSA 82.33, QED 0.68
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3cc(Br)ccc3F)CC2)cc1
InChIKey: KIQPMMWFSVTJNX-LPYMAVHISA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.3, ALogP 4.05, HBA 3, HBD 0, PSA 18.84, QED 0.73
Compound (SMILES): S=C(NCCc1ccccc1)N/N=C/c1c(Cl)cccc1Cl
InChIKey: LURCYJYDIPFUQL-RGVLZGJSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.29, ALogP 4.03, HBA 2, HBD 2, PSA 36.42, QED 0.48
Compound (SMILES): COc1cccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccs3)c(OC)c2)c1
InChIKey: PLNQMSIQYKWGJI-DHRITJCHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 467.5, ALogP 2.86, HBA 8, HBD 2, PSA 115.32, QED 0.22
Compound (SMILES): Cc1nnc(C)n1/N=C/c1cccc(Oc2ccccc2)c1
InChIKey: CSPGMDKBWZOPIE-LDADJPATSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.34, ALogP 3.57, HBA 5, HBD 0, PSA 52.3, QED 0.69
Compound (SMILES): O=C(CO/N=C/c1ccccc1)Nc1c(F)c(F)c(F)c(F)c1F
InChIKey: GLTFPNMEONMXCJ-AERZKKPOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.24, ALogP 3.37, HBA 3, HBD 1, PSA 50.69, QED 0.3
Compound (SMILES): C/C(CCc1ccccc1)=N\NC(=O)C1C2CCCCC21
InChIKey: WAUKWYJESPFVEF-CPNJWEJPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.4, ALogP 3.55, HBA 2, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): CC(C)NC(=O)CC(=O)N/N=C/c1ccccc1F
InChIKey: AQPMLSFEXRDUKJ-OVCLIPMQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 265.29, ALogP 1.19, HBA 3, HBD 2, PSA 70.56, QED 0.48
Compound (SMILES): FC(F)(F)c1cccc(N/N=C/c2ccccc2)c1
InChIKey: YGQMRHVBSZEJBJ-VCHYOVAHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.25, ALogP 4.15, HBA 2, HBD 1, PSA 24.39, QED 0.65
Compound (SMILES): C/C(=N/Oc1nc(C)cc(C)n1)c1ccccc1
InChIKey: QWEBDNWAXUSOAF-ATVHPVEESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 241.29, ALogP 2.9, HBA 4, HBD 0, PSA 47.37, QED 0.61
Compound (SMILES): COc1cc(/C=N/NC(=O)CCC(=O)Nc2ccc(F)cc2)ccc1O
InChIKey: JBIBTPVATBCXQI-RGVLZGJSSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 359.36, ALogP 2.41, HBA 5, HBD 3, PSA 100.02, QED 0.52
Compound (SMILES): C/C(=N\NC(=O)CSc1ncccn1)c1ccc2c(c1)OCCO2
InChIKey: YBDUAMLADRBNIB-YBFXNURJSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 344.4, ALogP 1.88, HBA 7, HBD 1, PSA 85.7, QED 0.39
Compound (SMILES): O=C(CCC(=O)Nc1ccccc1)N/N=C/C=C/c1ccccc1
InChIKey: LPLJVVMKXBFBHN-BFTAXVNQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.38, ALogP 3.22, HBA 3, HBD 2, PSA 70.56, QED 0.61
Compound (SMILES): CC(C)(NO)/C(=N\O)c1ccc(Cl)cc1.Cl
InChIKey: GZANBZIFRURNKS-MWMYENNMSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 228.68, ALogP 2.28, HBA 4, HBD 3, PSA 64.85, QED 0.42
Compound (SMILES): CC(=O)N/N=C(/C)c1ccc(NC(=O)c2csc(C)c2C)cc1
InChIKey: RYKJAFFXSFBGRR-ODLFYWEKSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 329.43, ALogP 3.48, HBA 4, HBD 2, PSA 70.56, QED 0.67
Compound (SMILES): O=C(N/N=C\c1coc2ccccc2c1=O)c1ccco1
InChIKey: QPWYTVJOHDQBDN-PXNMLYILSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 282.25, ALogP 2.15, HBA 5, HBD 1, PSA 84.81, QED 0.59
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)CN2CCSCC2)cc1
InChIKey: OCRDUIJYEBHFNP-LFIBNONCSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.42, ALogP 1.58, HBA 5, HBD 1, PSA 53.93, QED 0.64
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/c1ccncc1
InChIKey: QVILEVSFHKRABE-LPYMAVHISA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 371.87, ALogP 2, HBA 5, HBD 1, PSA 60.83, QED 0.62
Compound (SMILES): O/N=C1\CCCCc2ccccc21
InChIKey: ADICYZCHPFSRFC-VAWYXSNFSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 175.23, ALogP 2.59, HBA 2, HBD 1, PSA 32.59, QED 0.37
Compound (SMILES): COC(=O)c1nc2n(n1)C(c1cc(OC)ccc1OC)/C(=C(\O)OC1CCCCC1)C(C)=N2
InChIKey: WIJUPWFMZGWZRG-DYTRJAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.5, ALogP 3.9, HBA 10, HBD 1, PSA 117.29, QED 0.51
Compound (SMILES): CNc1c(/N=C/c2cccnc2)c(=O)n(C)c(=O)n1C
InChIKey: HHOQKTMQJFNTQC-LZYBPNLTSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 273.3, ALogP 0.27, HBA 7, HBD 1, PSA 81.28, QED 0.81
Compound (SMILES): CCc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1
InChIKey: BCALKRCMDLQBEO-FOCLMDBBSA-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 458.54, ALogP 4.8, HBA 6, HBD 2, PSA 101.05, QED 0.29
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1cccs1
InChIKey: FJLQPCRQLSAFGY-KPKJPENVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.35, ALogP 2.88, HBA 4, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): Cc1ccccc1NC(C)C(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: HOBPQBWBWAERDT-CIAFOILYSA-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 320.4, ALogP 3.43, HBA 3, HBD 3, PSA 69.28, QED 0.5
Compound (SMILES): OCCN(/C=N/C1=NN(c2cccc(C(F)(F)F)c2)CC1)CCO
InChIKey: XYFAJWUSZUVHIP-YBFXNURJSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.34, ALogP 1.54, HBA 5, HBD 2, PSA 71.66, QED 0.61
Compound (SMILES): COc1ccc(/N=C2/S/C(=C\c3ccc(C)o3)C(=O)N2CC(C)C)cc1
InChIKey: ZVADKSUXXXGOOQ-HVEIJDALSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.47, ALogP 4.86, HBA 5, HBD 0, PSA 55.04, QED 0.71
Compound (SMILES): COC(C(=O)N/N=C(\C)c1ccc(C(C)(C)C)cc1)c1ccccc1
InChIKey: FBMJWZSWRHYBLP-PXLXIMEGSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 338.45, ALogP 4.21, HBA 3, HBD 1, PSA 50.69, QED 0.66
Compound (SMILES): CCOc1cc(/C=N/Nc2ccccc2Cl)ccc1OCC(=O)O
InChIKey: CLULTQBTYJWINS-VXLYETTFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.79, ALogP 3.65, HBA 5, HBD 2, PSA 80.15, QED 0.56
Compound (SMILES): CC/C(=N\NC(=O)CSc1ncccn1)c1ccc2c(c1)OCCO2
InChIKey: GRTMWUSJNFXYIQ-DEDYPNTBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.42, ALogP 2.27, HBA 7, HBD 1, PSA 85.7, QED 0.37
Compound (SMILES): C/C(=N/NC(=O)c1sc(=S)n(C)c1C)c1ccccc1
InChIKey: PJDJXYFQRBXBFX-DHDCSXOGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 305.43, ALogP 3.28, HBA 5, HBD 1, PSA 46.39, QED 0.54
Compound (SMILES): CCOc1cc(/C=N\NC(=O)c2ccc(NC(=O)CC)cc2)ccc1OC(=O)c1ccccc1
InChIKey: NCAMWRRUJCGZPI-PKAZHMFMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.5, ALogP 4.42, HBA 6, HBD 2, PSA 106.09, QED 0.21
Compound (SMILES): C/C(=N\NC(=O)Cn1ccc(C(F)(F)F)n1)c1ccc(N2CCOCC2)cc1
InChIKey: XFRRQXUNDCVIPO-LPYMAVHISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.39, ALogP 2.28, HBA 6, HBD 1, PSA 71.75, QED 0.62
Compound (SMILES): Cc1ccc(-n2cccc2/C=N/n2cnnc2)cc1Cl
InChIKey: ZHMMEPDYGPMYLJ-QGMBQPNBSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.74, ALogP 2.91, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): Cc1cccc(NCC(=O)N/N=C/c2cccc(Br)c2)c1
InChIKey: FFRBDQWUCNLGLB-VXLYETTFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.23, ALogP 3.32, HBA 3, HBD 2, PSA 53.49, QED 0.64
Compound (SMILES): O=C(C[n+]1ccccc1)N/N=C/c1ccc(Cl)cc1.[Cl-]
InChIKey: HBLIGYAZJKDDQG-QFHYWFJHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 274.73, ALogP 1.78, HBA 2, HBD 1, PSA 45.34, QED 0.52
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2ccccc2)cc1
InChIKey: VCSUZQBAEHKMSQ-SSDVNMTOSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.49, ALogP 2.6, HBA 10, HBD 2, PSA 137.11, QED 0.26
Compound (SMILES): O=C(CNc1ccc2c(c1)OCO2)N/N=C\c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: SDLOSIWQGIOWEX-NVJOKUIPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.47, ALogP 4.12, HBA 6, HBD 2, PSA 76.88, QED 0.33
Compound (SMILES): CCCc1c(C(=O)N/N=C/c2ccncc2)nnn1-c1nonc1N.Cl
InChIKey: MRIFIBWWUXBDDF-XIDBHWPPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.34, ALogP 0.34, HBA 10, HBD 2, PSA 150, QED 0.48
Compound (SMILES): C(=N/Nc1nn[nH]n1)\c1ccccc1
InChIKey: JMOPXACZQKGJNN-RMKNXTFCSA-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 188.19, ALogP 0.65, HBA 5, HBD 2, PSA 78.85, QED 0.55
Compound (SMILES): C/C(=N\NC(=O)C(N)=O)c1ccc(Br)cc1
InChIKey: FTCZEZGEPCMKGS-AWNIVKPZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.11, ALogP 0.77, HBA 3, HBD 2, PSA 84.55, QED 0.48
Compound (SMILES): Cc1nn(C)cc1/C=N/NC(=O)c1ccc2c(c1)OCO2
InChIKey: ORHFBEDALJEIIX-GIDUJCDVSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.29, ALogP 1.22, HBA 6, HBD 1, PSA 77.74, QED 0.68
Compound (SMILES): Cc1c(NC(=O)/C(O)=C/C(=O)c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: ADPPCBHJHMDFHW-PDGQHHTCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.3, ALogP 3.51, HBA 6, HBD 2, PSA 93.33, QED 0.35
Compound (SMILES): COc1cccc(/C=N/n2c(S)nnc2-c2cccs2)c1
InChIKey: JLIGEMBNADNKAK-OQLLNIDSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.41, ALogP 3.19, HBA 7, HBD 1, PSA 52.3, QED 0.59
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)CNC(=O)C2COc3ccccc3O2)c(OC)c1
InChIKey: FBKZWAXAPYTRPE-YDZHTSKRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.43, ALogP 1.5, HBA 7, HBD 2, PSA 107.48, QED 0.53
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cnn1-c1ccccc1
InChIKey: CFRJVUZGMUSBHO-VXLYETTFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 350.34, ALogP 2.13, HBA 7, HBD 2, PSA 128.44, QED 0.41
Compound (SMILES): COc1ccc(/C=N\NC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: WZAAGQKCHACYHP-YSMPRRRNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.46, ALogP 3, HBA 6, HBD 2, PSA 122.93, QED 0.3
Compound (SMILES): CC(C)(C)c1nn2cnnc2n(/N=C/c2ccc(O)cc2)c1=O
InChIKey: WWURDPCILFJHQC-CAOOACKPSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 312.33, ALogP 1.17, HBA 8, HBD 1, PSA 97.67, QED 0.72
Compound (SMILES): CN(C)c1ccc(/C=N\NC(=O)CC#N)cc1
InChIKey: RWGFQNBYOYUCIU-ZROIWOOFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 230.27, ALogP 1.12, HBA 4, HBD 1, PSA 68.49, QED 0.62