lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1
InChIKey: GUEQNBQXPIJJTA-KPKJPENVSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.41, ALogP 3.42, HBA 3, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCc1ccco1
InChIKey: PJKJWCPAZGVNFY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 329.27, ALogP 1.1, HBA 6, HBD 1, PSA 122.76, QED 0.5
Compound (SMILES): Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2ccco2)o1
InChIKey: BUEZMXUMIYVDKG-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 359.4, ALogP 3.08, HBA 5, HBD 1, PSA 89.52, QED 0.73
Compound (SMILES): CCCCCCOc1ccc(OC(=O)c2cccnc2)cc1
InChIKey: PVTFJDBNPHDFLU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.37, ALogP 4.26, HBA 4, HBD 0, PSA 48.42, QED 0.41
Compound (SMILES): Brc1ccc(-c2noc(C3CCCCC3)n2)cc1
InChIKey: HVKDKLNQUZYYAJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.19, ALogP 4.55, HBA 3, HBD 0, PSA 38.92, QED 0.82
Compound (SMILES): CCC(C)(C)n1nnnc1C(C(C)C)N(CCN1CCOCC1)Cc1cc2cccc(C)c2nc1O
InChIKey: NMQDZBBZKDDNAW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 495.67, ALogP 3.91, HBA 9, HBD 1, PSA 92.43, QED 0.45
Compound (SMILES): O=C(CNC(=O)c1ccccc1)c1ccccc1
InChIKey: MIJZKZQWQXKSPA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 239.27, ALogP 2.3, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)CC34CCC(CC3=O)C4(C)C)CC2)c1
InChIKey: DJYBGPZXBLFKCU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.58, ALogP 3.15, HBA 4, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CC(=O)N(c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: SEMUUQOWHQGGFF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 301.26, ALogP 3.19, HBA 5, HBD 0, PSA 106.59, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: PCHWQEUBCTXSCT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.48, ALogP 1.15, HBA 7, HBD 2, PSA 138.95, QED 0.42
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)Nc2ccccc2)o1
InChIKey: FQDMLRXRXIHJIG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.89, ALogP 3.15, HBA 7, HBD 2, PSA 106.35, QED 0.5
Compound (SMILES): COc1ccc(CCNC(=O)Cc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1OC
InChIKey: VKYQNOBGUUXXRR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 472.54, ALogP 3.55, HBA 5, HBD 2, PSA 93.73, QED 0.47
Compound (SMILES): Clc1ccc(-n2nnc(-c3cccnc3Cl)n2)cc1Cl
InChIKey: NEIJVSMAWWDACY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 326.57, ALogP 3.68, HBA 5, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): O=S(=O)(Nc1cnc2ccccc2c1)c1ccc(F)cc1
InChIKey: ATJRLQAMNWXNJH-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.33, ALogP 3.17, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): O=C1CC(C(=O)Nc2ccc(O)c(C(=O)O)c2)C(c2ccccc2)O1
InChIKey: NRJOESYRGDWPTI-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.32, ALogP 2.33, HBA 5, HBD 3, PSA 112.93, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=NCc2cccnc2)cc1
InChIKey: UDZCFFSHBAGNLD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 315.4, ALogP 3.16, HBA 4, HBD 2, PSA 63.58, QED 0.38
Compound (SMILES): O=C(CSc1nnnn1-c1cccc2c1CCCC2)N1CCCC1
InChIKey: RCCJFOXFXBCCJX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.46, ALogP 2.26, HBA 6, HBD 0, PSA 63.91, QED 0.8
Compound (SMILES): O=C(C[n+]1cn(C(F)F)c2ccccc21)c1ccc(Br)cc1.[Br-]
InChIKey: USZWZPSZKQUGLH-UHFFFAOYSA-M
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.19, ALogP 3.97, HBA 2, HBD 0, PSA 25.88, QED 0.51
Compound (SMILES): CCOc1ccc(CN(C(=O)c2cccs2)C2CCS(=O)(=O)C2)cc1
InChIKey: MLFGWYJQINCZTH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.5, ALogP 2.98, HBA 5, HBD 0, PSA 63.68, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)c(C)c1
InChIKey: FWHDUBJUYIDCGT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 357.5, ALogP 4, HBA 2, HBD 2, PSA 61.44, QED 0.86
Compound (SMILES): CN(C)c1cccc(C(=O)NCc2ccccc2)c1
InChIKey: ZVOIQGIKHDKGAK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 254.33, ALogP 2.68, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CC)C3)c1
InChIKey: BFGJLWHZJPYNTP-CSBBIQKASA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.47, ALogP 2.12, HBA 5, HBD 2, PSA 114.09, QED 0.55
Compound (SMILES): Cc1ccccc1N1CCN(C2=NC(=O)/C(=C\c3cccs3)S2)CC1
InChIKey: ZLNIXPAFDRURKF-GHRIWEEISA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.51, ALogP 3.85, HBA 5, HBD 0, PSA 35.91, QED 0.75
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCCCC1
InChIKey: NJOBYSGFFTWWDK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 244.32, ALogP 1.47, HBA 4, HBD 0, PSA 63.41, QED 0.79
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nnc(S)n2-c2ccccc2)c1
InChIKey: NFRSZRQLYCBCKE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.33, ALogP 3.13, HBA 6, HBD 1, PSA 73.85, QED 0.46
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CC(C)c2ccccc2)C1
InChIKey: SINQRTJMWREXJR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 303.4, ALogP 2.98, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): OCCN(CO)CO
InChIKey: LQOUIUASQQPAGR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 121.14, ALogP -1.82, HBA 4, HBD 3, PSA 63.93, QED 0.38
Compound (SMILES): CC(=O)c1ccc(OC(=O)c2nc(-c3ccccc3)oc2C)cc1
InChIKey: XBKYUPANAPCUQH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 321.33, ALogP 4.07, HBA 5, HBD 0, PSA 69.4, QED 0.41
Compound (SMILES): O=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCCC1=CCCCC1
InChIKey: AQGSFZCAWJINBF-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.45, ALogP 3.24, HBA 6, HBD 1, PSA 98.54, QED 0.23
Compound (SMILES): COc1ccc(N2CCN(c3cc(C)nc4nncn34)CC2)cc1
InChIKey: YORMSUYETWKOHX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.39, ALogP 1.77, HBA 7, HBD 0, PSA 58.79, QED 0.73
Compound (SMILES): O=C(CCN1C(=O)COc2ccccc21)NCCCN1CCc2ccccc2C1
InChIKey: PZDKYNYLZQONQS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.49, ALogP 2.37, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): COc1ccc(N2C(=O)NC(NS(=O)(=O)c3ccc(Cl)cc3)(C(F)(F)F)C2=O)cc1
InChIKey: CWFINDQVUGSJNL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.82, ALogP 2.64, HBA 5, HBD 2, PSA 104.81, QED 0.66
Compound (SMILES): Cc1nn(C)cc1CN(C)C(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12
InChIKey: AGHSRUDOCZHHSV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.35, ALogP 4.98, HBA 4, HBD 0, PSA 51.02, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)CCN2CCCCC2)cc1
InChIKey: VINDQQPTKXLUTB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 262.35, ALogP 2.51, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): Fc1ccc(NC(S)=Nc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: WKHMYYHRQKSTTL-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.43, ALogP 5.43, HBA 2, HBD 2, PSA 33.62, QED 0.36
Compound (SMILES): O=C(COC(=O)c1cc(Br)ccc1O)Nc1ccc2c(c1)OCO2
InChIKey: JXZYGOQUFQGFPA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 394.18, ALogP 2.68, HBA 6, HBD 2, PSA 94.09, QED 0.78
Compound (SMILES): O=C(O)c1cccc(-n2c(S)nnc2-c2cnccn2)c1
InChIKey: CKGYBILOKMZKOF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.32, ALogP 1.71, HBA 7, HBD 2, PSA 93.79, QED 0.72
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)c1nc2ncccn2n1
InChIKey: SMTJESATASERRK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.22, ALogP 2.93, HBA 7, HBD 1, PSA 90, QED 0.58
Compound (SMILES): O=C1CC(C(=O)O)SC(NNC(=O)c2ccc(F)cc2)=N1
InChIKey: WGVKFCYFDIVPAK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 311.29, ALogP 0.53, HBA 5, HBD 3, PSA 107.86, QED 0.69
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N1CCN1CCOCC1
InChIKey: LFGSCEHQMJXJHM-AWEZNQCLSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.36, ALogP 0.48, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): Cc1ccc(C(C)C)c(OCCSc2nc(-c3ccccc3F)nc3cc(=O)[nH]n23)c1
InChIKey: HAIYBSVMSGQCOC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.53, ALogP 4.83, HBA 6, HBD 1, PSA 72.28, QED 0.33
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC
InChIKey: FSQMDVPXDUIVLZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 418.52, ALogP 3.06, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): CC1CCCC(C)N1C(=O)CSc1nnc(-c2cccs2)o1
InChIKey: PUVWXIQSGPAYJL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 337.47, ALogP 3.68, HBA 6, HBD 0, PSA 59.23, QED 0.8
Compound (SMILES): Cc1cc2ccccn2c1C(=O)Nc1cccc(Cl)c1
InChIKey: GDJOYUJBKHXRLP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.75, ALogP 4.15, HBA 2, HBD 1, PSA 33.51, QED 0.75
Compound (SMILES): COc1ccccc1N(CC(O)COc1ccccc1C)S(=O)(=O)c1ccccc1
InChIKey: AQYFPPJCZUFPEF-UHFFFAOYSA-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 427.52, ALogP 3.64, HBA 5, HBD 1, PSA 76.07, QED 0.56
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCC(C)C3)c3ccccc3c2=O)cc1
InChIKey: JSZVXSPTXSYRIH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 434.5, ALogP 2.38, HBA 6, HBD 1, PSA 93.53, QED 0.67
Compound (SMILES): CC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)Nc2ccccc2F)CC1
InChIKey: PSWJPFQPFOTFSR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.5, ALogP 4.13, HBA 5, HBD 2, PSA 79.26, QED 0.63
Compound (SMILES): COc1ccc(CCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1
InChIKey: NSZJFBAQOMTOTO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.34, ALogP 3.48, HBA 4, HBD 1, PSA 81.47, QED 0.65
Compound (SMILES): OCCCNC(c1ccccc1)c1ccc(O)cc1
InChIKey: JKAGXGNWPVUXFO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.33, ALogP 2.45, HBA 3, HBD 3, PSA 52.49, QED 0.7
Compound (SMILES): CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@H]2c3ccccc3C=NN12
InChIKey: UWYRDNCOMXXPNJ-YRPNKDGESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.44, ALogP 3.8, HBA 5, HBD 0, PSA 75.81, QED 0.6
Compound (SMILES): Cc1cc(C(=O)NCCC(c2ccccc2)c2ccccc2)c(C)o1
InChIKey: MBQNDFJOGOCHND-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 333.43, ALogP 4.85, HBA 2, HBD 1, PSA 42.24, QED 0.7
Compound (SMILES): Cc1c(C=O)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIKey: PMCPFWPFWORCTE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 281.29, ALogP 3.43, HBA 3, HBD 0, PSA 38.55, QED 0.54
Compound (SMILES): Cc1ccccc1OC(C)C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: VXLUEAXZNAMPMO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.46, ALogP 4.24, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): COc1ccc(N(CC2CO2)S(=O)(=O)c2ccccc2)cc1
InChIKey: CHTIMUQGMAGWES-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.38, ALogP 2.29, HBA 4, HBD 0, PSA 59.14, QED 0.77
Compound (SMILES): CN1C(=O)CC(N2CCN(CC(N)=O)CC2)C1=O
InChIKey: UJKPYGJVRUTPBK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 254.29, ALogP -2.15, HBA 5, HBD 1, PSA 86.95, QED 0.58
Compound (SMILES): COc1cccc(Nc2ccccc2C(=O)O)c1
InChIKey: SSRGDXQQJKAWKX-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 3349 nM (pChEMBL 5.46999979019165)
Descriptors: MW 243.26, ALogP 3.14, HBA 3, HBD 2, PSA 58.56, QED 0.87
Compound (SMILES): CCC(CC)C(=O)NCCc1cc2ccc(C)cc2nc1O
InChIKey: PQDGKFJRTABJJL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.4, ALogP 3.34, HBA 3, HBD 2, PSA 62.22, QED 0.86
Compound (SMILES): O=C(NCCO)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIKey: CGGZJNHYYSTIDZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.11, ALogP 1.82, HBA 4, HBD 2, PSA 79.54, QED 0.85
Compound (SMILES): O=C(NCc1ccccc1Cl)c1cc2cccc3c2n1CCS3
InChIKey: MSZQBDBKPAQEEW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 342.85, ALogP 4.33, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): CN1CCC(OC(=O)COc2ccc(F)cc2)CC1.Cl
InChIKey: SWBQIDVNPRCTPH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 267.3, ALogP 1.84, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): C#CCn1c(O)c(N=NC(=O)C(O)c2ccccc2)c2ccccc21
InChIKey: QUNPSFIWEMCYCC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 333.35, ALogP 3.32, HBA 5, HBD 2, PSA 87.18, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(C#N)c(-c4ccc5c(c4)OCO5)ccn3n2)cc1
InChIKey: UJUTVBHVGYWQBG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.45, ALogP 4.96, HBA 6, HBD 0, PSA 72.44, QED 0.48
Compound (SMILES): COc1ccc2c(Sc3ccccc3)c(C(=O)NCCCN3CCCCC3)[nH]c2c1
InChIKey: SFHUOEMNRZWMKN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.58, ALogP 4.93, HBA 4, HBD 2, PSA 57.36, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)CCOc2ccccc2)cc1
InChIKey: QGTBXPAYXVPCLR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 271.32, ALogP 3.1, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CC(C)c1ccc(C2N=C(O)c3c(sc4c3CCN(C)C4)N2)cc1
InChIKey: YEMXBUZCBRKZQE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.48, ALogP 4.29, HBA 4, HBD 2, PSA 47.86, QED 0.86
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)NCC1CCCO1
InChIKey: IXZQAODGOGJKKI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.28, ALogP 1.17, HBA 4, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): CCc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)on2)cc1
InChIKey: DDQLZEBWODPOOB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 310.33, ALogP 4.3, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1
InChIKey: MXBDLKFQYAJPQT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 391.49, ALogP 2.31, HBA 5, HBD 0, PSA 83.72, QED 0.8
Compound (SMILES): CC(C(=O)N1CCOCC1)N1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: WTUKHQPGNASPNT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.36, ALogP 1.68, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)NCc2cccn2C)c1
InChIKey: LOGBYGHRCNZDHT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 259.31, ALogP 2.36, HBA 3, HBD 2, PSA 55.29, QED 0.89
Compound (SMILES): CC(C)c1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1
InChIKey: ZAPIYMJTJFCTJY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 493.59, ALogP 3.78, HBA 6, HBD 2, PSA 110.41, QED 0.39
Compound (SMILES): CCCSc1nc(C)c(CC(=O)OCC)c(O)n1
InChIKey: SXMWUQOHQORENX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 270.35, ALogP 2.1, HBA 6, HBD 1, PSA 72.31, QED 0.48
Compound (SMILES): CC(C)NC(=O)C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1.O=C(O)C(=O)O
InChIKey: USAPCVSMNQEXDH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.48, ALogP 4.22, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): COc1cc(OC)c(C2=NOC(C(=O)Nc3ccc4c(c3)OCO4)C2)cc1Cl
InChIKey: PBBGWUOWFHECDC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.81, ALogP 3.22, HBA 7, HBD 1, PSA 87.61, QED 0.82
Compound (SMILES): Cc1oc(C(C)(C)C)cc1C(=O)NCC(=O)NCC(=O)O
InChIKey: HUZDCZIRBTZJNL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.32, ALogP 0.82, HBA 4, HBD 3, PSA 108.64, QED 0.74
Compound (SMILES): Cc1c(N2C(=O)CSC2=S)c(=O)n(-c2ccccc2)n1C
InChIKey: BLJJTOLCAHEXMY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 319.41, ALogP 1.85, HBA 6, HBD 0, PSA 47.24, QED 0.79
Compound (SMILES): CN1CCC2(CC1)NC(=O)c1ccccc1N2.Cl
InChIKey: QDNKQNMAYMILCK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 231.3, ALogP 1.26, HBA 3, HBD 2, PSA 44.37, QED 0.71
Compound (SMILES): Cc1ccccc1CN1CCN(C(=O)c2cccc(F)c2)CC1
InChIKey: JEKLRUHIAPGZEG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.39, ALogP 3.09, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): Clc1ccccc1CN1CCN(c2ccccc2Cl)CC1
InChIKey: USZVSAQZQNSMLG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.25, ALogP 4.32, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cc1c(C(=O)N2CCCCC2C)sc2ncnc(N3CCc4ccccc4C3)c12
InChIKey: WADORZBBAWDWIC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.56, ALogP 4.58, HBA 5, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): Cc1cccc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(O)nn4)o3)CC2)c1C
InChIKey: QTDXFSFXVPANQX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.49, ALogP 2.57, HBA 7, HBD 1, PSA 99.77, QED 0.7
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCOc1ccccc1)c1ccco1
InChIKey: YQPJDKIAAIZFPG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 347.37, ALogP 3.96, HBA 5, HBD 1, PSA 69.29, QED 0.57
Compound (SMILES): C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]2C1
InChIKey: SLRCCWJSBJZJBV-BYNSBNAKSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 234.39, ALogP 2.35, HBA 2, HBD 0, PSA 6.48, QED 0.63
Compound (SMILES): CC(NC(=O)Cc1cccs1)C(c1cccs1)N1CCOCC1
InChIKey: VKEVLQVGGSKRQI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.51, ALogP 2.93, HBA 5, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): N#CCSc1sc(C#N)c(NC(=O)c2ccc(F)cc2)c1-c1ccccc1
InChIKey: UJJUFSTZXKHSRU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 393.47, ALogP 5.29, HBA 5, HBD 1, PSA 76.68, QED 0.6
Compound (SMILES): CCOc1ccc(N(CC)C(=O)COc2cc(=O)n(CC)c3ccccc23)cc1
InChIKey: HVUSGKUGSGCMKX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 394.47, ALogP 3.85, HBA 5, HBD 0, PSA 60.77, QED 0.58
Compound (SMILES): N#CC(C#N)=C(C#N)c1ccc(Nc2ccccc2)cc1
InChIKey: GVIJWWXEKCBGOV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 270.3, ALogP 3.75, HBA 4, HBD 1, PSA 83.4, QED 0.86
Compound (SMILES): CCc1ccc(NC(=O)c2onc(C)c2Cl)cc1
InChIKey: LJIYYBNCQZTMPA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 264.71, ALogP 3.45, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): CCC1(C)Cc2nc3[nH]c(=S)n(-c4ccccc4C)c(=O)c3cc2CO1
InChIKey: VCKHVZPHJQCVRA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 367.47, ALogP 3.99, HBA 5, HBD 1, PSA 59.91, QED 0.7
Compound (SMILES): COc1cc(NC(C)=O)c2ncccc2c1NC(C)=O
InChIKey: QRUJGRQUZLYSBY-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.29, ALogP 2.16, HBA 4, HBD 2, PSA 80.32, QED 0.9