lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNc1c(NS(=O)(=O)c2cccs2)c(=O)oc2ccccc12
InChIKey: SMJDCCIHXKOZTC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 3.48, HBA 6, HBD 2, PSA 88.41, QED 0.65
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(O)c1/C=N/c1nnc(-c2ccccc2)s1
InChIKey: DVPCAQYLPOIRFR-SRZZPIQSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.88, ALogP 4.81, HBA 7, HBD 1, PSA 76.19, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc(N2CCOCC2)cc1
InChIKey: LNYCBBFNOHNZHH-KGENOOAVSA-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 341.39, ALogP 2.82, HBA 4, HBD 1, PSA 53.93, QED 0.69
Compound (SMILES): CCc1ccc(C(=O)/C=C/NCc2ccc(F)cc2)cc1
InChIKey: VTXDBHIZYHBZQQ-VAWYXSNFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.35, ALogP 3.87, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: UVQSFBLHQOVEBY-KEBDBYFISA-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 322.29, ALogP 3.48, HBA 3, HBD 1, PSA 50.69, QED 0.69
Compound (SMILES): Cc1ccc(/N=C/c2ccc[nH]2)c(O)c1
InChIKey: FHXINBDOKQAZCX-RIYZIHGNSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 200.24, ALogP 2.78, HBA 2, HBD 2, PSA 48.38, QED 0.72
Compound (SMILES): Cn1/c(=N/C(=O)C2CCCCC2)sc2cc([N+](=O)[O-])ccc21
InChIKey: BPWSYVDLQPACAI-NXVVXOECSA-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 319.39, ALogP 3.16, HBA 5, HBD 0, PSA 77.5, QED 0.63
Compound (SMILES): CC(C)(C)/N=C1/C=C(O)OC12CCCCC2
InChIKey: MKSNHZRVMVOPJO-UVTDQMKNSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 223.32, ALogP 3.36, HBA 3, HBD 1, PSA 41.82, QED 0.68
Compound (SMILES): Cc1cccc(OCC(=O)N/N=C/c2ccc3c(c2)OCO3)c1
InChIKey: VHVFSOMYPPYUQT-GIJQJNRQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.33, ALogP 2.25, HBA 5, HBD 1, PSA 69.15, QED 0.68
Compound (SMILES): C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)c2cccc(F)c2)cc1
InChIKey: QNEKFVQKMBGELS-YDZHTSKRSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 379.4, ALogP 2.97, HBA 5, HBD 2, PSA 88.38, QED 0.53
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: LKOMBKZXBHEVGB-DARPEHSRSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 392.4, ALogP 3.99, HBA 5, HBD 1, PSA 67.76, QED 0.29
Compound (SMILES): COc1ccc(/C=N/NC(=O)OC(C)(C)C)cc1OC
InChIKey: RDQMYPKCIQCAHK-OQLLNIDSSA-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 280.32, ALogP 2.56, HBA 5, HBD 1, PSA 69.15, QED 0.68
Compound (SMILES): COc1cc(O)oc1/C=N/c1ccc(Cl)cc1Cl
InChIKey: HKRWJSRJNMAHDO-GIDUJCDVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.11, ALogP 4.05, HBA 4, HBD 1, PSA 54.96, QED 0.87
Compound (SMILES): N#Cc1ccc(N2Cc3ccccc3/C2=N/C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: RMWGLYFEHPGDNC-QLYXXIJNSA-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 386.84, ALogP 5.21, HBA 2, HBD 1, PSA 68.49, QED 0.66
Compound (SMILES): COc1cc(/C=N\n2nnnc2N)ccc1OCc1ccc(F)cc1
InChIKey: JFNFFOKQIVNSSR-OCKHKDLRSA-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 342.33, ALogP 1.86, HBA 8, HBD 1, PSA 100.44, QED 0.69
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(C)cc2c1/N=C/N(CC)CC
InChIKey: HWVIQRRKUPKQBD-WOJGMQOQSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 301.39, ALogP 3.65, HBA 3, HBD 1, PSA 57.69, QED 0.5
Compound (SMILES): C/C(=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1cccs1
InChIKey: ZDGUEZCCRKNBCF-FYJGNVAPSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 389.49, ALogP 1.44, HBA 10, HBD 1, PSA 88, QED 0.61
Compound (SMILES): CC1(C)CC(=O)C(/C=N/Cc2cccnc2)=C(O)C1
InChIKey: JGRFVVNARRVKPP-LICLKQGHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 258.32, ALogP 2.85, HBA 4, HBD 1, PSA 62.55, QED 0.85
Compound (SMILES): Cc1cccc2cc(/C=N/NC(=O)c3ccncc3)c(Cl)nc12
InChIKey: QLSJHDMTGSOQMK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.77, ALogP 3.36, HBA 4, HBD 1, PSA 67.24, QED 0.46
Compound (SMILES): COc1cccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1
InChIKey: BDEGNMPBXHCKHM-VAWYXSNFSA-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 438.51, ALogP 3.71, HBA 7, HBD 2, PSA 110.28, QED 0.41
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N/N=C/c2c(C)[nH]c3ccccc23)cc1
InChIKey: IYSPKUMMPGYENP-SSDVNMTOSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 364.41, ALogP 2.37, HBA 4, HBD 3, PSA 95.58, QED 0.46
Compound (SMILES): O=C(N/N=C/c1cccc(C(F)(F)F)c1)c1ccc(O)cc1
InChIKey: OKEXQNJAHKZAGV-DJKKODMXSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 308.26, ALogP 3.17, HBA 3, HBD 2, PSA 61.69, QED 0.68
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OCCN1CCCCC1
InChIKey: KZGINLIOXMLRJL-XQNSMLJCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 2.72, HBA 6, HBD 1, PSA 76.05, QED 0.56
Compound (SMILES): COc1ccccc1/N=C1\C(Cl)=C(O)OC1OC(=O)c1ccco1
InChIKey: XHTYHOWDOHUOQN-QGOAFFKASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.73, ALogP 3.54, HBA 7, HBD 1, PSA 90.49, QED 0.85
Compound (SMILES): Sc1nnc(-c2ccccn2)n1/N=C/c1cccs1
InChIKey: AOPIMGIEORMUDW-RIYZIHGNSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 287.37, ALogP 2.57, HBA 7, HBD 1, PSA 55.96, QED 0.59
Compound (SMILES): C/C(=N/OC(=O)c1ccccc1Br)c1ccc(C)cc1
InChIKey: DZXHCQWXNXWLCK-PDGQHHTCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.2, ALogP 4.34, HBA 3, HBD 0, PSA 38.66, QED 0.48
Compound (SMILES): C/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1cccs1
InChIKey: PLWGRCLZXSWXTB-LDADJPATSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 405.53, ALogP 3.76, HBA 6, HBD 2, PSA 87.63, QED 0.48
Compound (SMILES): Oc1ccccc1/C=N/CC(O)c1ccccc1
InChIKey: ZBCOAVKWIKRCFX-MHWRWJLKSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 241.29, ALogP 2.54, HBA 3, HBD 2, PSA 52.82, QED 0.81
Compound (SMILES): C/C(=N\NC(=O)C1CCCC1)c1ccc(Cl)cc1
InChIKey: RBMUBAYHBUBLMR-MHWRWJLKSA-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 264.76, ALogP 3.37, HBA 2, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): CSc1ccc(/C=N/NC(=O)CNc2ccc3ccccc3c2)cc1
InChIKey: AREORXJIVORCRV-LPYMAVHISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.46, ALogP 4.12, HBA 4, HBD 2, PSA 53.49, QED 0.4
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: QGHSSTDQNUZDLV-RCCKNPSSSA-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 386.48, ALogP 2.41, HBA 5, HBD 1, PSA 91.73, QED 0.63
Compound (SMILES): O=C(N/N=C\c1ccc(Br)cc1)c1ccc(Cn2cccn2)o1
InChIKey: HNMDBQUDQYTEPV-ZDLGFXPLSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.21, ALogP 3.05, HBA 5, HBD 1, PSA 72.42, QED 0.55
Compound (SMILES): COc1cccc(/C=N/Nc2n[nH]c3c4ccccc4nc-3n2)c1OC
InChIKey: MJRWTIWEMNXBSH-VXLYETTFSA-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 348.37, ALogP 2.92, HBA 7, HBD 2, PSA 97.31, QED 0.43
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1cccs1
InChIKey: PIZDMFKRKVPHEJ-MDWZMJQESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 231.28, ALogP 1.91, HBA 4, HBD 1, PSA 54.35, QED 0.65
Compound (SMILES): COc1ccc(/C=N/c2nc3ccccc3n2C)cc1OC
InChIKey: NIVPNZXIFUIKGF-WOJGMQOQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.34, ALogP 3.34, HBA 5, HBD 0, PSA 48.64, QED 0.69
Compound (SMILES): COCCn1/c(=N/C(C)=O)sc2cc([N+](=O)[O-])ccc21
InChIKey: BVSRWLHSXJSOLW-SEYXRHQNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 295.32, ALogP 1.7, HBA 6, HBD 0, PSA 86.73, QED 0.63
Compound (SMILES): Cc1ccc(/N=C/c2ccc(O)cc2O)cc1F
InChIKey: GMKGSMLWXBWFSQ-LZYBPNLTSA-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 245.25, ALogP 3.3, HBA 3, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): Cn1/c(=N/C(=O)C2CC2)sc2cc(F)cc(F)c21
InChIKey: MMFFDRWFZGYTHM-QINSGFPZSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.29, ALogP 2.36, HBA 3, HBD 0, PSA 34.36, QED 0.78
Compound (SMILES): CC1(C)CC(O)=C(C(=S)Nc2ccccc2)/C(=N\CCN2CCOCC2)C1
InChIKey: PQEIJYCASHAJMS-XLNRJJMWSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 387.55, ALogP 3.83, HBA 5, HBD 2, PSA 57.09, QED 0.75
Compound (SMILES): COc1cccc(C/N=C/C2=C(O)CC(C)(C)CC2=O)c1OC
InChIKey: VIRVTZMNOOWKAO-YBFXNURJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.39, ALogP 3.48, HBA 5, HBD 1, PSA 68.12, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1)O/N=C/c1ccccc1Cl
InChIKey: HFMWTCUMCWUXMW-MHWRWJLKSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 274.71, ALogP 3.92, HBA 3, HBD 1, PSA 50.69, QED 0.52
Compound (SMILES): CCCCn1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: VMEUGXMETFIIRD-HEHNFIMWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.39, ALogP 2.08, HBA 6, HBD 0, PSA 92.52, QED 0.68
Compound (SMILES): O=C1N/C(=C\c2nc3ccccc3s2)c2ccccc21
InChIKey: OTPPLCSGGYKMAA-LCYFTJDESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.34, ALogP 3.54, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: XYIQOUVWIZQWEH-HZHRSRAPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 383.47, ALogP 2.16, HBA 5, HBD 1, PSA 51.18, QED 0.61
Compound (SMILES): CC(=O)c1ccc(NC(=O)CO/N=C(\C)c2cccs2)cc1
InChIKey: JCDQPQRLLOXCES-WOJGMQOQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.38, ALogP 3.33, HBA 5, HBD 1, PSA 67.76, QED 0.5
Compound (SMILES): O/N=C/c1ccccc1OCc1ccccc1Cl
InChIKey: YEMBTGSCXXONLN-CXUHLZMHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 261.71, ALogP 3.73, HBA 3, HBD 1, PSA 41.82, QED 0.52
Compound (SMILES): CC/C(=N\n1nnnc1Nc1ccccc1)c1ccccc1
InChIKey: SUXKRFZQTQJHFB-XDJHFCHBSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.35, ALogP 3.08, HBA 6, HBD 1, PSA 67.99, QED 0.73
Compound (SMILES): COCCNC(=S)N/N=C/c1ccccc1C(=O)O
InChIKey: DICALANTISOASL-RIYZIHGNSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 281.34, ALogP 0.83, HBA 4, HBD 3, PSA 82.95, QED 0.31
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)C1C1=COCCO1
InChIKey: VCABPOXEJDHRLW-SSZFMOIBSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 337.37, ALogP 2.61, HBA 7, HBD 1, PSA 86.58, QED 0.61
Compound (SMILES): C/C(=N/OCC(=O)NCCCCCCNC(=O)CO/N=C(/C)c1cccs1)c1cccs1
InChIKey: SAFHIKNZAWZUNO-MFYXSQMNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 478.64, ALogP 3.78, HBA 8, HBD 2, PSA 101.38, QED 0.23
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1cc2c(ccc3ccccc32)o1
InChIKey: IYBBOHFITSTGKT-CIAFOILYSA-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 315.33, ALogP 3.74, HBA 4, HBD 1, PSA 67.49, QED 0.46
Compound (SMILES): COc1cc(O)oc1/C=N/c1ccccc1
InChIKey: PWIONTSYMQKFMN-MDWZMJQESA-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 217.22, ALogP 2.74, HBA 4, HBD 1, PSA 54.96, QED 0.8
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)C(NC(=O)c2ccccc2)c2nnc(O)c3ccccc23)c(OC)c1
InChIKey: IWEFKFOZCPEQFN-MUFRIFMGSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 499.53, ALogP 3.36, HBA 8, HBD 3, PSA 135.03, QED 0.25
Compound (SMILES): COc1cc(C(=O)NCC(=O)N/N=C/c2ccco2)cc(OC)c1OC
InChIKey: QZJSWDIBYATYLI-DJKKODMXSA-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 361.35, ALogP 1.19, HBA 7, HBD 2, PSA 111.39, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\C)N(C)C2=O)cc1
InChIKey: BGMICMGWEQVPSU-MSUUIHNZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.41, ALogP 1.75, HBA 6, HBD 1, PSA 88.07, QED 0.82
Compound (SMILES): COc1ccc(C(=O)Oc2cc(/C=N/NS(=O)(=O)c3ccccc3)ccc2OC)cc1
InChIKey: JLJMRIUAMGDROC-HZHRSRAPSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 440.48, ALogP 3.24, HBA 7, HBD 1, PSA 103.29, QED 0.25
Compound (SMILES): CCn1/c(=N/C(=O)C2COc3ccccc3O2)sc2c(OC)ccc(OC)c21
InChIKey: MNDXWDJYORMLEI-MRCUWXFGSA-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 400.46, ALogP 3.01, HBA 7, HBD 0, PSA 71.28, QED 0.67
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2
InChIKey: MTLAELNAVRWQCD-DYTRJAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 464.31, ALogP 4.18, HBA 7, HBD 1, PSA 86.58, QED 0.52
Compound (SMILES): COc1ccc(-c2nc3c(n2O)CCC/C3=N\O)cc1
InChIKey: UQTJOLWTUBRBAZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.29, ALogP 2.31, HBA 6, HBD 2, PSA 79.87, QED 0.5
Compound (SMILES): Cc1nc(-c2cccnc2)sc1C(=O)N/N=C/c1ccccc1Cl
InChIKey: AZCYOFBUJVHTNJ-KEBDBYFISA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 356.84, ALogP 3.93, HBA 5, HBD 1, PSA 67.24, QED 0.57
Compound (SMILES): CO/N=C/C(=C\Nc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: VFNLPRLPMYKEEU-HVZUOJBUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 390.19, ALogP 5.49, HBA 4, HBD 1, PSA 46.51, QED 0.54
Compound (SMILES): CCOC(=O)c1sc2ncn(/N=C/c3ccc(O)cc3)c(=O)c2c1C
InChIKey: OXAUNJUJMMASLP-UFWORHAWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.39, ALogP 2.53, HBA 8, HBD 1, PSA 93.78, QED 0.57
Compound (SMILES): COc1ccc(-c2cnnc(N/N=C/C(C)=C/c3ccccc3)n2)cc1
InChIKey: NRXXBEZESLWGHJ-XLLHXKPXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.41, ALogP 4.05, HBA 6, HBD 1, PSA 72.29, QED 0.54
Compound (SMILES): COc1ccc(/C(C)=N\n2cnnc2)cc1
InChIKey: QVZJZUHURNIDMX-ZROIWOOFSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 216.24, ALogP 1.56, HBA 5, HBD 0, PSA 52.3, QED 0.73
Compound (SMILES): CC(=O)N1c2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2CC1C
InChIKey: USQYVFMSGAJDOH-ZVBGSRNCSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 452.15, ALogP 4.97, HBA 3, HBD 1, PSA 52.9, QED 0.66
Compound (SMILES): Cc1ccc(/C=N/NC(=O)Cn2nccc2C)o1
InChIKey: YNPAHIMZCXEOLG-NTUHNPAUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 246.27, ALogP 1.24, HBA 5, HBD 1, PSA 72.42, QED 0.65
Compound (SMILES): Cn1cccc1CC(=O)N/N=C/c1ccc(Cl)cc1
InChIKey: OPMKXVIMCFRXLX-MHWRWJLKSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 275.74, ALogP 2.37, HBA 3, HBD 1, PSA 46.39, QED 0.68
Compound (SMILES): COc1cc(/C=N/NC(=O)CN2CCOCC2)ccc1OCc1ccccc1
InChIKey: DYIYWSYOJXGJFH-HYARGMPZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.45, ALogP 2.06, HBA 6, HBD 1, PSA 72.39, QED 0.56
Compound (SMILES): Cc1cc(/C=N/NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c(C)n1-c1ccccc1
InChIKey: OIYLPMKRHQKGFW-STBIYBPSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.53, ALogP 4.71, HBA 5, HBD 1, PSA 68.39, QED 0.24
Compound (SMILES): Cc1cccc(OCC(=O)NCC(=O)N/N=C/c2ccccc2)c1
InChIKey: JEVXWYHFHGCQFK-RGVLZGJSSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.37, ALogP 1.64, HBA 4, HBD 2, PSA 79.79, QED 0.6
Compound (SMILES): Cc1sc(N/N=C/c2cccnc2)nc1-c1ccc(Cl)cc1
InChIKey: BBVCFCJRNOUGSJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.83, ALogP 4.61, HBA 5, HBD 1, PSA 50.17, QED 0.56
Compound (SMILES): CCOC(=O)N/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: RNFYVYRTQSJAHW-SRZZPIQSSA-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 339.37, ALogP 3.91, HBA 4, HBD 1, PSA 55.62, QED 0.57
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3ccc(C(F)(F)F)cc3)CC2)c(C)c1
InChIKey: SJYUNGYUAQQYNO-AFUMVMLFSA-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 375.44, ALogP 4.47, HBA 3, HBD 0, PSA 18.84, QED 0.73
Compound (SMILES): COc1cc(/C=N/NC(=O)Cc2ccc(Br)cc2)cc(OC)c1O
InChIKey: DQJRUYIGMRKVOU-VXLYETTFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.24, ALogP 2.86, HBA 5, HBD 2, PSA 80.15, QED 0.58
Compound (SMILES): COC(=O)c1sccc1-c1ccc(/C=N/OC(=O)c2cccs2)o1
InChIKey: ZLSBZWFLDHEKEJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.4, ALogP 4.05, HBA 8, HBD 0, PSA 78.1, QED 0.3
Compound (SMILES): C/C(=N/N=C1\SCC(=O)N1c1ccccc1)c1ccc(C)cc1
InChIKey: IHSDVRXKPJEAJV-WNUSOHNRSA-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 323.42, ALogP 3.86, HBA 4, HBD 0, PSA 45.03, QED 0.64
Compound (SMILES): CC/N=C1\SC(CC(N)=O)C(=O)N1CC
InChIKey: CHKBMLRREXZXGI-LUAWRHEFSA-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 229.31, ALogP 0.2, HBA 4, HBD 1, PSA 75.76, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C\c2ccccc2OCc2ccccc2)cc1
InChIKey: PSPSFJNGPLNVJT-STZFKDTASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.37, ALogP 4.62, HBA 5, HBD 1, PSA 76.76, QED 0.38
Compound (SMILES): CSc1ccccc1NC(=S)N/N=C/c1cccn1Cc1ccc(F)cc1
InChIKey: HMUKSXKBOICTII-LPYMAVHISA-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 398.53, ALogP 4.72, HBA 4, HBD 2, PSA 41.35, QED 0.27
Compound (SMILES): C/C(=N\Nc1cccc(Cl)c1)C1(C)N(O)C(C)(C)C(c2ccco2)=[N+]1[O-]
InChIKey: HXARHUDICHAQPE-UDWIEESQSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 376.84, ALogP 3.92, HBA 6, HBD 2, PSA 87.07, QED 0.37
Compound (SMILES): O=C(CCc1nc2ccccc2nc1O)N/N=C/c1ccccc1
InChIKey: UPEDNAYQNVIMBM-XDHOZWIPSA-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 320.35, ALogP 2.42, HBA 5, HBD 2, PSA 87.47, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(/C=N/NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
InChIKey: NZJBFAHMJKCLTD-ZVHZXABRSA-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 398.42, ALogP 4.22, HBA 5, HBD 2, PSA 96.59, QED 0.39
Compound (SMILES): COc1ccc(/C=c2/sc3n(c2=O)NC2(c4ccccc4)N(C)C(=O)N(C)C2(c2ccccc2)N=3)cc1
InChIKey: MMGMNUOTXKHGRH-PTGBLXJZSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 511.61, ALogP 2.63, HBA 7, HBD 1, PSA 79.17, QED 0.46
Compound (SMILES): CN(C)/C=N/NC(=O)c1ccccc1
InChIKey: GSFGIKDRUYNWIW-DHZHZOJOSA-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 191.23, ALogP 0.92, HBA 2, HBD 1, PSA 44.7, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1
InChIKey: SVNOKVLWBFXZIQ-RCCKNPSSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 410.48, ALogP 3.21, HBA 9, HBD 1, PSA 112.68, QED 0.44
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSCC(=O)/N=c2\sc3ccccc3n2C)CC1
InChIKey: IPPICVQUJGDJOR-ZZEZOPTASA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 436.56, ALogP 1.7, HBA 7, HBD 0, PSA 84.21, QED 0.71
Compound (SMILES): CN1/C(=C\C=N\c2ccc3ccccc3c2)C(C)(C)c2ccccc21
InChIKey: HJJBIQNOJRERBX-ZKBXAQDQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.44, ALogP 5.85, HBA 2, HBD 0, PSA 15.6, QED 0.54