lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc(C(F)(F)F)cc2)cc1.O=S(=O)(O)O
InChIKey: DIKNODRHCJDXDE-MYHMWQFYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 308.26, ALogP 3.85, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): COC(=O)Cc1nn(-c2nc3ccccc3s2)c(O)c1/C(C)=N/c1ccccc1
InChIKey: LJQKRJPOIQOOQR-LPYMAVHISA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 406.47, ALogP 4.04, HBA 8, HBD 1, PSA 89.6, QED 0.4
Compound (SMILES): Cn1c(SCC(=O)N/N=C/C=C\c2ccco2)nc2ccccc21
InChIKey: IHJRLNBTPLXJDI-KZZJTBKTSA-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 = 5967.2 nM (pChEMBL 5.21999979019165)
Descriptors: MW 340.41, ALogP 3.07, HBA 6, HBD 1, PSA 72.42, QED 0.43
Compound (SMILES): O=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1cc(Cl)ccc1O
InChIKey: NBDXUAUEIZTLKS-LNKIKWGQSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  12303 nM (pChEMBL 4.909999847412109)
Descriptors: MW 324.68, ALogP 0.7, HBA 8, HBD 2, PSA 135.54, QED 0.47
Compound (SMILES): O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N/N=C/c1ccc(O)c(O)c1O
InChIKey: NMXNPWKITYWSKN-FYJGNVAPSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 449.49, ALogP 0.91, HBA 8, HBD 4, PSA 148.76, QED 0.28
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nc3ccccc3[nH]2)c(O)c1
InChIKey: XQOKEALRIAEASJ-XDHOZWIPSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 2736 nM (pChEMBL 5.559999942779541)
Descriptors: MW 323.4, ALogP 3.56, HBA 5, HBD 3, PSA 76.54, QED 0.48
Compound (SMILES): C=CC/N=c1\scc(C)n1/N=C/c1ccc(O)c(O)c1
InChIKey: OMFKIZFFLMXWCJ-YOLTYTDCSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 289.36, ALogP 2.24, HBA 6, HBD 2, PSA 70.11, QED 0.51
Compound (SMILES): O=C(Cc1cccs1)N/N=C/C=C/c1ccco1
InChIKey: HTQHGHNAJKTWPN-QGUONYHJSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.32, ALogP 2.7, HBA 4, HBD 1, PSA 54.6, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(/N=C/c2c(O)c(C(=O)Nc3ccccc3)cc3ccccc23)cc1
InChIKey: MUWJDZHXKYTBCX-JVWAILMASA-N
Target: Plectin (SINGLE PROTEIN), Homo sapiens
UniProt: Q15149
Assay: PUBCHEM_BIOASSAY: HTS fluorescence polarization-based dose response confirmatory screen for the Siah-1 primary assay utilizing an alternative fluorophore, fluorescein-labeled plectin. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1817, AID1826]
Measurement: IC50 = 4982 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.47, ALogP 5.51, HBA 4, HBD 3, PSA 90.79, QED 0.37
Compound (SMILES): CN(C)c1ccc(/C=N\NC(=O)c2csnn2)cc1
InChIKey: GFRVDRMYBYYYSE-QPEQYQDCSA-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 275.34, ALogP 1.37, HBA 6, HBD 1, PSA 70.48, QED 0.68
Compound (SMILES): O=C(N/N=C/c1cn(-c2cccs2)nc1-c1ccccc1)c1ccc(O)cc1
InChIKey: NEORTTBGHKNHMJ-LPYMAVHISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 388.45, ALogP 4.07, HBA 6, HBD 2, PSA 79.51, QED 0.4
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: AOXPIPLNHJRYIZ-OVCLIPMQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 315.25, ALogP 1.66, HBA 7, HBD 1, PSA 140.63, QED 0.51
Compound (SMILES): O/N=C/c1ccccc1OCc1ccc(Cl)cc1
InChIKey: IEIUYVSVIFBNHQ-CXUHLZMHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 261.71, ALogP 3.73, HBA 3, HBD 1, PSA 41.82, QED 0.52
Compound (SMILES): O=c1c2cc(-c3ccccc3)sc2ncn1/N=C/c1ccco1
InChIKey: DPTUFVUNKQQLGO-VXLYETTFSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.36, ALogP 3.6, HBA 6, HBD 0, PSA 60.39, QED 0.54
Compound (SMILES): Cn1c(/C(C#N)=C(\O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc2ccccc21
InChIKey: DWRAVFZEXVWHDO-UZYVYHOESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 422.51, ALogP 3.7, HBA 6, HBD 1, PSA 99.22, QED 0.51
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2)[nH]n1
InChIKey: KAKKNVZHEPGZPU-SRZZPIQSSA-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 427.26, ALogP 3.46, HBA 5, HBD 2, PSA 96.44, QED 0.28
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/N3C(=O)C4C5C=CC(C6CC56)C4C3=O)o2)c([N+](=O)[O-])c1
InChIKey: CTGCQGJXOKAURK-YSURURNPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 417.42, ALogP 3.55, HBA 6, HBD 0, PSA 106.02, QED 0.25
Compound (SMILES): COc1ccc2c(c1)-c1nc(/N=C/c3cccc(OC)c3O)sc1CC2
InChIKey: YDDRREHNYRFMBJ-SRZZPIQSSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  23670 nM (pChEMBL 4.625999927520752)
Descriptors: MW 366.44, ALogP 4.38, HBA 6, HBD 1, PSA 63.94, QED 0.7
Compound (SMILES): CCc1nnc(N/N=C/c2cccs2)n1N.Cl
InChIKey: NRYVCIJBHVSQRP-ICSBZGNSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 236.3, ALogP 1.06, HBA 7, HBD 2, PSA 81.12, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)c2cc3cccc(OC)c3o/c2=N\c2ccc(C(=O)O)cc2)cc1OC
InChIKey: AOZMUCHAVZBQHX-FVDSYPCUSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 474.47, ALogP 4.64, HBA 7, HBD 2, PSA 119.59, QED 0.4
Compound (SMILES): Clc1ccc(/C=N/Nc2nnc(-c3ncc[nH]3)c3ccccc23)cc1
InChIKey: WZDLJIGYZPNFCY-SSDVNMTOSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 348.8, ALogP 4.12, HBA 5, HBD 2, PSA 78.85, QED 0.43
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2cccc3ccccc23)cc1
InChIKey: OJCOCTZYGNZWLX-WPWMEQJKSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 1351 nM (pChEMBL 5.869999885559082)
Descriptors: MW 423.47, ALogP 4.86, HBA 4, HBD 2, PSA 79.79, QED 0.34
Compound (SMILES): COc1cccc(C(=O)/N=c2\sc3c(C)ccc(OC)c3n2C)c1
InChIKey: VGRHSQIWYCNVBM-HNENSFHCSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.42, ALogP 3.31, HBA 5, HBD 0, PSA 52.82, QED 0.73
Compound (SMILES): C=CCO/C(O)=C1\C(C)=Nc2sc(C#N)c(N)c2C1c1ccco1
InChIKey: STUUXVFGLXALOC-SFQUDFHCSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.39, ALogP 4.01, HBA 7, HBD 2, PSA 104.77, QED 0.65
Compound (SMILES): Brc1ccc(-c2nc(N/N=C/c3cccnc3)c3ccccc3n2)cc1
InChIKey: JBUSEXSUGVMELD-YDZHTSKRSA-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 404.27, ALogP 4.9, HBA 5, HBD 1, PSA 63.06, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c1
InChIKey: GFKPOHYPSCNWCD-YBFXNURJSA-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 407.45, ALogP 1.6, HBA 7, HBD 4, PSA 139.53, QED 0.31
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccccn1
InChIKey: BRPAABKVWTVIPX-LICLKQGHSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 273.72, ALogP 2.89, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): Cc1occc1C(=O)N/N=C/C(Br)=C\c1ccccc1
InChIKey: JLHFRTYOQNRVGP-HFRXNJIXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.19, ALogP 3.74, HBA 3, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(N/N=C/c3ccc(OC(=O)c4ccco4)cc3)n2Cc2ccccc2)n(C)c1=O
InChIKey: GSRCZINUQSKFQB-JFLMPSFJSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 498.5, ALogP 2.74, HBA 11, HBD 1, PSA 125.65, QED 0.16
Compound (SMILES): NC(=O)c1ccc(/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: KJQCJIXHMGBMJO-VGOFMYFVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 275.29, ALogP 2.51, HBA 5, HBD 1, PSA 98.59, QED 0.53
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIKey: ULPOBYGRTKVPCQ-LFVJCYFKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 452.54, ALogP 4.24, HBA 6, HBD 1, PSA 104.91, QED 0.3
Compound (SMILES): Br.COc1ccc(/N=C/C=C2\C=C(c3ccccc3)OC(C)(C)O2)cc1
InChIKey: OZMZYULOGKLHNU-MXXHVNNYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.4, ALogP 5.11, HBA 4, HBD 0, PSA 40.05, QED 0.73
Compound (SMILES): Cc1nnc(N/N=C/c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)n1N.Cl
InChIKey: ZHOWYGHZCHBCEC-CSFJJMQLSA-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.26, ALogP 3.63, HBA 7, HBD 2, PSA 90.35, QED 0.38
Compound (SMILES): CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccccn1
InChIKey: CLQYYXUSAQGRMT-YBFXNURJSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 307.31, ALogP 3.41, HBA 6, HBD 0, PSA 77.58, QED 0.54
Compound (SMILES): Cc1nnc(N/N=C\c2ccc(-c3cccc(C(=O)O)c3)o2)n1N.Cl
InChIKey: FKNRSCQQAQKSCH-LIUCOPNQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.32, ALogP 1.7, HBA 8, HBD 3, PSA 131.56, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2ccc(O)c(O)c2O)c1
InChIKey: RWYUEZZUMCZNTB-RQZCQDPDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 410.48, ALogP 1.37, HBA 7, HBD 5, PSA 134.49, QED 0.22
Compound (SMILES): CC12CCC(C/C1=N\NC1=NC(=O)/C(=C\c3cccc(Br)c3)S1)C2(C)C
InChIKey: XGBYPXJUPDRINW-GLAYHYRKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 432.39, ALogP 5.21, HBA 4, HBD 1, PSA 53.82, QED 0.52
Compound (SMILES): Cc1ccc(NC2=C/C(=N\S(=O)(=O)c3cccs3)c3ccccc3C2=O)c(C)c1
InChIKey: LCGOLHKLWOZZSZ-LYBHJNIJSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 422.53, ALogP 4.74, HBA 5, HBD 1, PSA 75.6, QED 0.66
Compound (SMILES): CCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c(OC)ccc(OC)c21
InChIKey: IFVRGRIEVUNDOU-FCQUAONHSA-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 439.49, ALogP 3.13, HBA 7, HBD 0, PSA 90.2, QED 0.57
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/n3cnnc3S)ccc21
InChIKey: KCJIZLQAQCRQJK-VXLYETTFSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 321.41, ALogP 3.58, HBA 6, HBD 1, PSA 48, QED 0.46
Compound (SMILES): COc1ccc(C/C(O)=C(\C#N)c2nc3ccccc3s2)cc1
InChIKey: MKGMBIUDRKVADP-PEZBUJJGSA-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 322.39, ALogP 4.34, HBA 5, HBD 1, PSA 66.14, QED 0.57
Compound (SMILES): Oc1ccc(/C=N/c2ccc3ncccc3c2)c(O)c1
InChIKey: UOPYWJIBUUJJDQ-VCHYOVAHSA-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 264.28, ALogP 3.4, HBA 4, HBD 2, PSA 65.71, QED 0.7
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/n2c(S)nnc2COc2ccccc2)c1
InChIKey: ATFCBSDGKGRTCO-LICLKQGHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 355.38, ALogP 2.94, HBA 8, HBD 1, PSA 95.44, QED 0.32
Compound (SMILES): Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N/N=C\c1cccs1
InChIKey: PUWBYRYCTCLZNB-YQLNASGTSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.24, ALogP 4.77, HBA 3, HBD 1, PSA 24.39, QED 0.37
Compound (SMILES): COc1ccc(O)c(/C=N/Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)c1
InChIKey: OXCULTGVCIXFKL-YDZHTSKRSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 430.47, ALogP 3.58, HBA 10, HBD 3, PSA 122.37, QED 0.3
Compound (SMILES): CCCCN(CCCC)C(=S)N/N=C/c1c(C)nn(-c2ccccc2)c1O
InChIKey: PMLKHHBTXYOILZ-RCCKNPSSSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.55, ALogP 4, HBA 5, HBD 2, PSA 65.68, QED 0.39
Compound (SMILES): C/C(=N\NC(=O)CSCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIKey: HVOJPFIZZNLWMT-FYJGNVAPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.89, ALogP 3.88, HBA 5, HBD 1, PSA 59.92, QED 0.6
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1ccc(OC)cc1
InChIKey: YYBJSLUUCKLZIJ-RMLRFSFXSA-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 498.5, ALogP 3.22, HBA 9, HBD 0, PSA 117.4, QED 0.26
Compound (SMILES): O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cccc(N2CCCC2=O)c1
InChIKey: ZKTMNHHMFOBHAJ-UFFVCSGVSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 481.14, ALogP 3.81, HBA 4, HBD 2, PSA 82, QED 0.52
Compound (SMILES): CCc1ccc(NC(=S)N/N=C/c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1
InChIKey: VDXQRSFAXICNTA-BUVRLJJBSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 2562 nM (pChEMBL 5.590000152587891)
Descriptors: MW 485.64, ALogP 3.08, HBA 6, HBD 2, PSA 87.96, QED 0.32
Compound (SMILES): C/C(CC(=O)N1CCCC1)=N\NC(=O)c1cc2ccccc2cc1O
InChIKey: BJTMBQMZDIWGLR-DEDYPNTBSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22216.3 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.4, ALogP 2.66, HBA 4, HBD 2, PSA 82, QED 0.66
Compound (SMILES): Nc1cc(Cl)nc(N/N=C/c2c(O)ccc3ccccc23)n1
InChIKey: PBJPBRYDLCFTFX-QGMBQPNBSA-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 313.75, ALogP 3.02, HBA 6, HBD 3, PSA 96.42, QED 0.39
Compound (SMILES): C=CCc1c(C)nc(C)nc1N/N=C/c1ccccc1O
InChIKey: XAGCHARTNJUMPC-LICLKQGHSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  18426 nM (pChEMBL 4.735000133514404)
Descriptors: MW 282.35, ALogP 2.97, HBA 5, HBD 2, PSA 70.4, QED 0.5
Compound (SMILES): Oc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)c(O)c1O
InChIKey: CUQSMROVLCUQPQ-FYJGNVAPSA-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 334.38, ALogP 3.84, HBA 5, HBD 3, PSA 76.29, QED 0.38
Compound (SMILES): COc1ccc(/C=N/n2c(N)nc(-c3ccccc3)c2-c2ccccc2)cc1
InChIKey: WSTPMBQHMGOWAX-PCLIKHOPSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 4.69, HBA 5, HBD 1, PSA 65.43, QED 0.52
Compound (SMILES): Cc1cc(O)c(/C=N/Nc2ccc(Cl)cc2)c(=O)o1
InChIKey: WESUYTAMNDDMTJ-VIZOYTHASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 278.69, ALogP 2.75, HBA 5, HBD 2, PSA 74.83, QED 0.67
Compound (SMILES): CCN(CC)CCNC(=O)CCCCn1c(=S)[nH]c2c([nH]c3ccc(OC)cc32)c1=O
InChIKey: GQDHBRVZHCFHCD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 445.59, ALogP 3.18, HBA 6, HBD 3, PSA 95.15, QED 0.31
Compound (SMILES): Cc1nn(-c2ccccc2)c(S)c1/C=N/c1cccc([N+](=O)[O-])c1
InChIKey: HRSNMDNJDZVCKQ-WOJGMQOQSA-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 338.39, ALogP 4.13, HBA 6, HBD 1, PSA 73.32, QED 0.34
Compound (SMILES): O=S(=O)(/N=C/c1c(O)ccc2ccccc12)c1cccs1
InChIKey: TVIVJHZHPKNDAQ-MHWRWJLKSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 317.39, ALogP 3.41, HBA 4, HBD 1, PSA 66.73, QED 0.75
Compound (SMILES): Oc1cccc(/C=N/Cc2ccccc2)c1O
InChIKey: KPXVMHSEGZWIOA-XNTDXEJSSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 227.26, ALogP 2.72, HBA 3, HBD 2, PSA 52.82, QED 0.63
Compound (SMILES): COc1ccc(O)c(/C=N\NC(=O)CCn2nnc3ccccc32)c1
InChIKey: WDYSVVYLZDOACC-WQRHYEAKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.36, ALogP 1.69, HBA 7, HBD 2, PSA 101.63, QED 0.53
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nn(-c3ccccc3)c(=O)c3c(N)scc23)cc1
InChIKey: CBVONXPKGLUAFJ-FOKLQQMPSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  415 nM (pChEMBL 6.381999969482422)
Descriptors: MW 419.47, ALogP 2.8, HBA 8, HBD 2, PSA 111.6, QED 0.38
Compound (SMILES): CC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C1CCCC1
InChIKey: XJQCHMWUHJXDOM-HNENSFHCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.45, ALogP 3.25, HBA 6, HBD 1, PSA 67.98, QED 0.92
Compound (SMILES): CC1=NC2=C(C(=O)CCC2)C(c2cccnc2)/C1=C(\O)OC(C)C
InChIKey: GNLQWOGMYRWNIV-KNTRCKAVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.4, ALogP 3.84, HBA 5, HBD 1, PSA 71.78, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/C1=Cc2ccccc2OC1C
InChIKey: SNOKPOBGFORGGR-MVJLSESPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.51, ALogP 3.89, HBA 5, HBD 2, PSA 89.02, QED 0.56
Compound (SMILES): Cc1cccc(/C=N/n2c(S)nnc2-c2ccncc2)c1
InChIKey: QCNYOBBFQKLOCI-LICLKQGHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.37, ALogP 2.82, HBA 6, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): Cc1ccc(/C=N/Nc2ncc(Cl)cc2Cl)s1
InChIKey: VIYPCMSAFNCFIA-GIDUJCDVSA-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 286.19, ALogP 4.2, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): Cc1cc(/C=N/NC(=O)CC2(C)OCCO2)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIKey: GMAQWFNOXAPALG-SSDVNMTOSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.3, ALogP 4, HBA 5, HBD 1, PSA 64.85, QED 0.6
Compound (SMILES): CCOc1ccc(/C=N/N(C)c2ccccc2)cc1OC
InChIKey: KTWRZNOENSFNPG-QGOAFFKASA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 284.36, ALogP 3.56, HBA 4, HBD 0, PSA 34.06, QED 0.6
Compound (SMILES): CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cccc(C)n1
InChIKey: FEALPDJHZPQWLT-OBGWFSINSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.37, ALogP 3.37, HBA 5, HBD 1, PSA 71.78, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C\C=N\N1CCN(c2ccccc2)CC1
InChIKey: BEAQJIZBMQSFLV-UARQRVSZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.39, ALogP 3.42, HBA 5, HBD 0, PSA 61.98, QED 0.48
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(NC(=S)N/N=C/c2ccc(O)cc2)c1)N1CCOCC1
InChIKey: WCDHRCGVSVNCDS-UDWIEESQSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  47560 nM (pChEMBL 4.322999954223633)
Descriptors: MW 454.96, ALogP 2.39, HBA 6, HBD 3, PSA 103.26, QED 0.36
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)c1ccncc1
InChIKey: YNCPHALRGSAFFN-CVKSISIWSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54699 nM (pChEMBL 4.26200008392334)
Descriptors: MW 425.45, ALogP 3.47, HBA 7, HBD 1, PSA 90.63, QED 0.39
Compound (SMILES): COC(=O)c1cccc(Cn2c(Cl)c(/C=N/Nc3ccccc3C)sc2=O)c1
InChIKey: DGKHGJPNZXTUPV-SSDVNMTOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.9, ALogP 4.15, HBA 7, HBD 1, PSA 72.69, QED 0.37
Compound (SMILES): Cc1ccc(/C=N/Nc2ccc3ccccc3n2)o1
InChIKey: JFHKFWQDHDEOON-MHWRWJLKSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 251.29, ALogP 3.58, HBA 4, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): Cn1c(N/N=C/c2c[nH]c3ccccc23)nc2ccccc21
InChIKey: NZQHJAWSFQBHBZ-YBFXNURJSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 289.34, ALogP 3.5, HBA 4, HBD 2, PSA 58, QED 0.45
Compound (SMILES): Cc1cc(C)n(-c2nnc(C)n2/N=C/c2cc(Br)ccc2OCc2ccccc2)n1
InChIKey: NAHHPNZAFKIIEJ-ZMOGYAJESA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.36, ALogP 4.61, HBA 7, HBD 0, PSA 70.12, QED 0.39
Compound (SMILES): CCOc1cccc(/C=N/N2C(=O)CSC2=S)c1O
InChIKey: URVKQLUKRMFRKO-AWNIVKPZSA-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 296.37, ALogP 1.99, HBA 6, HBD 1, PSA 62.13, QED 0.68
Compound (SMILES): COc1cc(/C=N/O)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: VUMURMIANPQZCK-RQZCQDPDSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.3, ALogP 2.78, HBA 5, HBD 2, PSA 88.35, QED 0.49
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)N/N=C/c3cc([N+](=O)[O-])ccc3O)ccc12
InChIKey: FMVFIJKXWBXORA-AWQFTUOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.34, ALogP 2.24, HBA 8, HBD 2, PSA 144.27, QED 0.28
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CNc2ccccc2)c1O
InChIKey: PHICBLRJUHTHAI-UDWIEESQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.37, ALogP 2.68, HBA 4, HBD 3, PSA 73.72, QED 0.42
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)N/N=C(\C)c3ccccn3)cc2)cc1
InChIKey: ZPAAIBYWMSRZAJ-KOEQRZSOSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3643 nM (pChEMBL 5.440000057220459)
Descriptors: MW 389.46, ALogP 4.21, HBA 5, HBD 1, PSA 72.81, QED 0.46
Compound (SMILES): C=CCn1c(-c2ccc(OC)c(OC)c2)cs/c1=N\c1ccccn1
InChIKey: YFCVUMHBJSILIC-VZCXRCSSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.45, ALogP 4.05, HBA 6, HBD 0, PSA 48.64, QED 0.63
Compound (SMILES): C=CCn1/c(=N/C(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(S(N)(=O)=O)ccc21
InChIKey: QMMOPPTXWQARSA-PNHLSOANSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 506.63, ALogP 4.55, HBA 7, HBD 1, PSA 107.41, QED 0.35
Compound (SMILES): C/C(=N\Cc1ccco1)c1c(C)nn(-c2nc3ccccc3s2)c1O
InChIKey: KVZKQRJHGIFKAM-YBFXNURJSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.42, ALogP 4.1, HBA 7, HBD 1, PSA 76.44, QED 0.56
Compound (SMILES): O=C1/C(=N\c2cccc(OC(=O)c3ccccc3[N+](=O)[O-])c2)C(n2nnc3ccccc32)=C(O)c2ccccc21
InChIKey: YXRWEYKFWTUOIK-JVCXMKTPSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 531.48, ALogP 5.41, HBA 10, HBD 1, PSA 149.81, QED 0.14
Compound (SMILES): COc1ccc(O)c(/C=c2/sc3nc4cc(C)c(C)cc4n3c2=O)c1
InChIKey: RICQQHOHCJAIGC-RQZCQDPDSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.42, ALogP 2.79, HBA 6, HBD 1, PSA 63.83, QED 0.6
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC2CCCO2)/c1=N\C(C)=O
InChIKey: JBYMTZHPNZIZJG-QOCHGBHMSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.43, ALogP 1.45, HBA 8, HBD 0, PSA 104.26, QED 0.48
Compound (SMILES): Oc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1
InChIKey: PGZCKYYDSQEZCL-CNHKJKLMSA-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 = 37519 nM (pChEMBL 4.429999828338623)
Descriptors: MW 281.24, ALogP 3.25, HBA 4, HBD 2, PSA 57.51, QED 0.67
Compound (SMILES): O=C(Cc1cc(O)n[nH]1)N/N=C/C(Cl)=C/c1ccccc1
InChIKey: FBZXVLKGAAWMCE-UIGHHBECSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 304.74, ALogP 2.04, HBA 4, HBD 3, PSA 90.37, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(/N=C/c2c(C)[nH]c3ccccc23)cc1
InChIKey: CQKLVJYDMLDRIW-KGENOOAVSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.43, ALogP 5.07, HBA 2, HBD 1, PSA 31.39, QED 0.66
Compound (SMILES): COc1cc(/C=N\Nc2nc3ccccc3[nH]2)cc(OC)c1OC
InChIKey: WXJUGVRDGAAXMB-ZDLGFXPLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 3.03, HBA 6, HBD 2, PSA 80.76, QED 0.54
Compound (SMILES): COc1ccc(/C=N/Nc2cc(N(C)C)nc(N(C)C)n2)cc1
InChIKey: KDHMYSSPRFRNGI-GZTJUZNOSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP5: fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 > 67047 nM (pChEMBL 4.173999786376953)
Descriptors: MW 314.39, ALogP 2.06, HBA 7, HBD 1, PSA 65.88, QED 0.65
Compound (SMILES): CC(C)NC(=S)N/N=C1\CCCCC1C1CCCCC1
InChIKey: PVBZSEMJXZETBJ-OBGWFSINSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 295.5, ALogP 3.99, HBA 2, HBD 2, PSA 36.42, QED 0.61
Compound (SMILES): C=CC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C(\C)c1ccccn1
InChIKey: PPKSJUNYJCLLNS-ZLJPUFJESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.48, ALogP 3.3, HBA 7, HBD 1, PSA 80.87, QED 0.52
Compound (SMILES): O=c1c2ccccc2nc(N/N=C/c2c(O)ccc3ccccc23)n1O
InChIKey: CJYCDMVJYJXMEA-RGVLZGJSSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 75300 nM (pChEMBL 4.119999885559082)
Descriptors: MW 346.35, ALogP 2.94, HBA 7, HBD 3, PSA 99.74, QED 0.3