lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1cccc(F)c1
InChIKey: RAUYTJLQISREEJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 255.25, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1Br
InChIKey: ANVKONNLYQQYNM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.72, ALogP 5.6, HBA 4, HBD 2, PSA 80.57, QED 0.5
Compound (SMILES): COc1ccc(/C=C/C(O)=C2\C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1
InChIKey: MBVAUKGGLPANSV-OWYUXPLGSA-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 377.44, ALogP 4.28, HBA 4, HBD 1, PSA 59, QED 0.64
Compound (SMILES): O=C(O)c1cccc2c1NC(c1cccc([N+](=O)[O-])c1)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
InChIKey: HLLGIHOHYYUOEV-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61956
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a SUMO2 fluorescence resonance energy transfer selectivity assay. (Class of assay: confirmatory) 
Measurement: IC50  6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 525.97, ALogP 6.24, HBA 7, HBD 2, PSA 135.61, QED 0.22
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1cccs1
InChIKey: IHNBNQPQBCJQAK-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 286.38, ALogP 4.12, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CCCCOc1[nH]cnc2c3cc(F)ccc3nc1-2
InChIKey: RAQZQIZRRQFLAH-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.28, ALogP 3.38, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(C(=O)c5ccco5)CC4)cc3)sc2c1
InChIKey: YIXKWRRUVCLCCE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.56, ALogP 4.26, HBA 6, HBD 1, PSA 78.68, QED 0.48
Compound (SMILES): CC[n+]1c(/C=C2\SC(c3ccccc3C)=CN2C)sc2ccccc21.[I-]
InChIKey: ITHSNRDRXYLHOW-UHFFFAOYSA-M
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 403.97 nM (pChEMBL 6.389999866485596)
Descriptors: MW 365.55, ALogP 5.49, HBA 3, HBD 0, PSA 7.12, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCc2ccccc21
InChIKey: XFJDULHCELCQOW-BQYQJAHWSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 239.27, ALogP 2.88, HBA 2, HBD 0, PSA 33.45, QED 0.75
Compound (SMILES): COc1ccc(-c2cc3nc(C)cc(N)n3n2)cc1
InChIKey: LVCYTCRNJAGCFC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.29, ALogP 2.3, HBA 5, HBD 1, PSA 65.44, QED 0.76
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CCl
InChIKey: GEACTTPEMXZJFB-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 22070 nM (pChEMBL 4.659999847412109)
Descriptors: MW 207.66, ALogP 2.9, HBA 1, HBD 1, PSA 32.86, QED 0.6
Compound (SMILES): O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCC2(CC1)OCCO2
InChIKey: HRACSWZKJNFLFC-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 374.32, ALogP 2.22, HBA 5, HBD 1, PSA 69.26, QED 0.82
Compound (SMILES): Cc1cc(O)c(Oc2cc(C)cc(O)c2O)c(O)c1
InChIKey: SXPZFHCIUAADLD-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 262.26, ALogP 2.92, HBA 5, HBD 4, PSA 90.15, QED 0.62
Compound (SMILES): Clc1ccc2nc(-c3ccc(Br)s3)cn2c1
InChIKey: CFGPYJKNIUPURR-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 313.61, ALogP 4.48, HBA 3, HBD 0, PSA 17.3, QED 0.65
Compound (SMILES): COc1ccc(F)cc1CN1CCN(c2cc(C)nc3c4c(C)cc(C)nc4nn23)CC1
InChIKey: GFZHYQKRYWZHJJ-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.52, ALogP 3.67, HBA 7, HBD 0, PSA 58.79, QED 0.49
Compound (SMILES): CC1=NOC(=O)/C1=C\c1ccc(-c2ccccc2Br)o1
InChIKey: QEKJWVLLYXEGCP-WQLSENKSSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  16420 nM (pChEMBL 4.784999847412109)
Descriptors: MW 332.15, ALogP 4.03, HBA 4, HBD 0, PSA 51.8, QED 0.62
Compound (SMILES): CCn1c(=N)c(C(=O)NC)cc2c(=O)n3cccc(C)c3nc21
InChIKey: NQBGFGFQNAOPIR-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 311.35, ALogP 0.82, HBA 6, HBD 2, PSA 92.25, QED 0.69
Compound (SMILES): CCCN(CCC)CCCNC(=O)c1cc2cc3ccc(OC)cc3nc2o1
InChIKey: SREITWSGXSNLBY-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 45950 nM (pChEMBL 4.340000152587891)
Descriptors: MW 383.49, ALogP 4.23, HBA 5, HBD 1, PSA 67.6, QED 0.53
Compound (SMILES): Cc1n[nH]c(O)c1C(c1c(C)n[nH]c1O)c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIKey: BFNOZDAIYYYRGE-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 482.37, ALogP 5.65, HBA 5, HBD 4, PSA 102.75, QED 0.26
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccccn1
InChIKey: UUAUWASBALYUFD-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 346.41, ALogP 3.62, HBA 6, HBD 1, PSA 67.77, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)c3ccccc23)c(C)c1
InChIKey: UNYNIYOFKWPUAO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 537.6, ALogP 5.5, HBA 7, HBD 0, PSA 106.53, QED 0.21
Compound (SMILES): O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C2c3ccccc3C=CN21
InChIKey: NVSLUHWWAYMXSZ-PJEZACDQSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 39089 nM (pChEMBL 4.409999847412109)
Descriptors: MW 410.43, ALogP 3.68, HBA 5, HBD 0, PSA 70.83, QED 0.49
Compound (SMILES): CCCOC(=O)c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: GROCSHUQOZDEOU-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 384.44, ALogP 5, HBA 6, HBD 1, PSA 77, QED 0.47
Compound (SMILES): Fc1cccc2sc(Nc3nnc(-c4ccco4)o3)nc12
InChIKey: GAMMRBPIJMZJKC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.29, ALogP 3.82, HBA 7, HBD 1, PSA 76.98, QED 0.62
Compound (SMILES): N#CC1=C(N)Oc2c(O)cc3ccccc3c2C1c1ccsc1
InChIKey: CSRKUFJIAPRYOO-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for 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 320.37, ALogP 3.83, HBA 5, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): COc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: UHEGZSZRLPTCPP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7500 nM (pChEMBL 5.125)
Descriptors: MW 430.87, ALogP 4.43, HBA 5, HBD 3, PSA 100.8, QED 0.51
Compound (SMILES): CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc21
InChIKey: VWTVRHAEVXUNGT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 8688.31 nM (pChEMBL 5.059999942779541)
Descriptors: MW 514.33, ALogP 4.56, HBA 6, HBD 1, PSA 98.77, QED 0.52
Compound (SMILES): COc1ccccc1C(CCN(Cc1cccs1)C(C)=O)c1ccco1
InChIKey: VETNKIMIPJMVSA-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.49, ALogP 4.92, HBA 4, HBD 0, PSA 42.68, QED 0.57
Compound (SMILES): O=C(NC(NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: RETLJHJSLJBNPL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 501.65, ALogP 5.9, HBA 3, HBD 3, PSA 62.39, QED 0.27
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1cccc(F)c1
InChIKey: RAUYTJLQISREEJ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 255.25, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1Br
InChIKey: ANVKONNLYQQYNM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 463.72, ALogP 5.6, HBA 4, HBD 2, PSA 80.57, QED 0.5
Compound (SMILES): COc1ccc(/C=C/C(O)=C2\C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1
InChIKey: MBVAUKGGLPANSV-OWYUXPLGSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.44, ALogP 4.28, HBA 4, HBD 1, PSA 59, QED 0.64
Compound (SMILES): O=C(O)c1cccc2c1NC(c1cccc([N+](=O)[O-])c1)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
InChIKey: HLLGIHOHYYUOEV-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  36610 nM (pChEMBL 4.435999870300293)
Descriptors: MW 525.97, ALogP 6.24, HBA 7, HBD 2, PSA 135.61, QED 0.22
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1cccs1
InChIKey: IHNBNQPQBCJQAK-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 59900 nM (pChEMBL 4.21999979019165)
Descriptors: MW 286.38, ALogP 4.12, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CCCCOc1[nH]cnc2c3cc(F)ccc3nc1-2
InChIKey: RAQZQIZRRQFLAH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 259.28, ALogP 3.38, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(C(=O)c5ccco5)CC4)cc3)sc2c1
InChIKey: YIXKWRRUVCLCCE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.56, ALogP 4.26, HBA 6, HBD 1, PSA 78.68, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCc2ccccc21
InChIKey: XFJDULHCELCQOW-BQYQJAHWSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 85930 nM (pChEMBL 4.070000171661377)
Descriptors: MW 239.27, ALogP 2.88, HBA 2, HBD 0, PSA 33.45, QED 0.75
Compound (SMILES): COc1ccc(-c2cc3nc(C)cc(N)n3n2)cc1
InChIKey: LVCYTCRNJAGCFC-UHFFFAOYSA-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 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 254.29, ALogP 2.3, HBA 5, HBD 1, PSA 65.44, QED 0.76
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CCl
InChIKey: GEACTTPEMXZJFB-UHFFFAOYSA-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 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 207.66, ALogP 2.9, HBA 1, HBD 1, PSA 32.86, QED 0.6
Compound (SMILES): O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCC2(CC1)OCCO2
InChIKey: HRACSWZKJNFLFC-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.32, ALogP 2.22, HBA 5, HBD 1, PSA 69.26, QED 0.82
Compound (SMILES): Cc1cc(O)c(Oc2cc(C)cc(O)c2O)c(O)c1
InChIKey: SXPZFHCIUAADLD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 262.26, ALogP 2.92, HBA 5, HBD 4, PSA 90.15, QED 0.62
Compound (SMILES): Clc1ccc2nc(-c3ccc(Br)s3)cn2c1
InChIKey: CFGPYJKNIUPURR-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 313.61, ALogP 4.48, HBA 3, HBD 0, PSA 17.3, QED 0.65
Compound (SMILES): COc1ccc(F)cc1CN1CCN(c2cc(C)nc3c4c(C)cc(C)nc4nn23)CC1
InChIKey: GFZHYQKRYWZHJJ-UHFFFAOYSA-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 434.52, ALogP 3.67, HBA 7, HBD 0, PSA 58.79, QED 0.49
Compound (SMILES): CC1=NOC(=O)/C1=C\c1ccc(-c2ccccc2Br)o1
InChIKey: QEKJWVLLYXEGCP-WQLSENKSSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct 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 332.15, ALogP 4.03, HBA 4, HBD 0, PSA 51.8, QED 0.62
Compound (SMILES): CCn1c(=N)c(C(=O)NC)cc2c(=O)n3cccc(C)c3nc21
InChIKey: NQBGFGFQNAOPIR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.35, ALogP 0.82, HBA 6, HBD 2, PSA 92.25, QED 0.69
Compound (SMILES): CCCN(CCC)CCCNC(=O)c1cc2cc3ccc(OC)cc3nc2o1
InChIKey: SREITWSGXSNLBY-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.49, ALogP 4.23, HBA 5, HBD 1, PSA 67.6, QED 0.53
Compound (SMILES): Cc1n[nH]c(O)c1C(c1c(C)n[nH]c1O)c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIKey: BFNOZDAIYYYRGE-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 10072 nM (pChEMBL 5)
Descriptors: MW 482.37, ALogP 5.65, HBA 5, HBD 4, PSA 102.75, QED 0.26
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccccn1
InChIKey: UUAUWASBALYUFD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Antagonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 346.41, ALogP 3.62, HBA 6, HBD 1, PSA 67.77, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)c3ccccc23)c(C)c1
InChIKey: UNYNIYOFKWPUAO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 537.6, ALogP 5.5, HBA 7, HBD 0, PSA 106.53, QED 0.21
Compound (SMILES): Fc1cccc2sc(Nc3nnc(-c4ccco4)o3)nc12
InChIKey: GAMMRBPIJMZJKC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.29, ALogP 3.82, HBA 7, HBD 1, PSA 76.98, QED 0.62
Compound (SMILES): N#CC1=C(N)Oc2c(O)cc3ccccc3c2C1c1ccsc1
InChIKey: CSRKUFJIAPRYOO-UHFFFAOYSA-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 320.37, ALogP 3.83, HBA 5, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc21
InChIKey: VWTVRHAEVXUNGT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 514.33, ALogP 4.56, HBA 6, HBD 1, PSA 98.77, QED 0.52
Compound (SMILES): O=C(NC(NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: RETLJHJSLJBNPL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2492, AID488822]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 501.65, ALogP 5.9, HBA 3, HBD 3, PSA 62.39, QED 0.27
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1cccc(F)c1
InChIKey: RAUYTJLQISREEJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 255.25, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1Br
InChIKey: ANVKONNLYQQYNM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.72, ALogP 5.6, HBA 4, HBD 2, PSA 80.57, QED 0.5
Compound (SMILES): O=C(O)c1cccc2c1NC(c1cccc([N+](=O)[O-])c1)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
InChIKey: HLLGIHOHYYUOEV-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61956
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a SUMO2 fluorescence polarization selectivity assay. (Class of assay: confirmatory) 
Measurement: IC50  6500 nM (pChEMBL 5.186999797821045)
Descriptors: MW 525.97, ALogP 6.24, HBA 7, HBD 2, PSA 135.61, QED 0.22
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1cccs1
InChIKey: IHNBNQPQBCJQAK-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. SAR analysis of small molecule inhibitors of SKN-1 in a fluorescence ratio assay.   (Class of assay: confirmatory) 
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 286.38, ALogP 4.12, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CCCCOc1[nH]cnc2c3cc(F)ccc3nc1-2
InChIKey: RAQZQIZRRQFLAH-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 2188 nM (pChEMBL 5.659999847412109)
Descriptors: MW 259.28, ALogP 3.38, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(C(=O)c5ccco5)CC4)cc3)sc2c1
InChIKey: YIXKWRRUVCLCCE-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 460.56, ALogP 4.26, HBA 6, HBD 1, PSA 78.68, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCc2ccccc21
InChIKey: XFJDULHCELCQOW-BQYQJAHWSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 239.27, ALogP 2.88, HBA 2, HBD 0, PSA 33.45, QED 0.75
Compound (SMILES): COc1ccc(-c2cc3nc(C)cc(N)n3n2)cc1
InChIKey: LVCYTCRNJAGCFC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 254.29, ALogP 2.3, HBA 5, HBD 1, PSA 65.44, QED 0.76
Compound (SMILES): O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCC2(CC1)OCCO2
InChIKey: HRACSWZKJNFLFC-UHFFFAOYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 374.32, ALogP 2.22, HBA 5, HBD 1, PSA 69.26, QED 0.82
Compound (SMILES): Cc1cc(O)c(Oc2cc(C)cc(O)c2O)c(O)c1
InChIKey: SXPZFHCIUAADLD-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.26, ALogP 2.92, HBA 5, HBD 4, PSA 90.15, QED 0.62
Compound (SMILES): Clc1ccc2nc(-c3ccc(Br)s3)cn2c1
InChIKey: CFGPYJKNIUPURR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.61, ALogP 4.48, HBA 3, HBD 0, PSA 17.3, QED 0.65
Compound (SMILES): CCCN(CCC)CCCNC(=O)c1cc2cc3ccc(OC)cc3nc2o1
InChIKey: SREITWSGXSNLBY-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.49, ALogP 4.23, HBA 5, HBD 1, PSA 67.6, QED 0.53
Compound (SMILES): Cc1n[nH]c(O)c1C(c1c(C)n[nH]c1O)c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIKey: BFNOZDAIYYYRGE-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 482.37, ALogP 5.65, HBA 5, HBD 4, PSA 102.75, QED 0.26
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccccn1
InChIKey: UUAUWASBALYUFD-UHFFFAOYSA-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 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 346.41, ALogP 3.62, HBA 6, HBD 1, PSA 67.77, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)c3ccccc23)c(C)c1
InChIKey: UNYNIYOFKWPUAO-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 537.6, ALogP 5.5, HBA 7, HBD 0, PSA 106.53, QED 0.21
Compound (SMILES): Fc1cccc2sc(Nc3nnc(-c4ccco4)o3)nc12
InChIKey: GAMMRBPIJMZJKC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 302.29, ALogP 3.82, HBA 7, HBD 1, PSA 76.98, QED 0.62
Compound (SMILES): CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc21
InChIKey: VWTVRHAEVXUNGT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 514.33, ALogP 4.56, HBA 6, HBD 1, PSA 98.77, QED 0.52
Compound (SMILES): O=C(NC(NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: RETLJHJSLJBNPL-UHFFFAOYSA-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 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 501.65, ALogP 5.9, HBA 3, HBD 3, PSA 62.39, QED 0.27
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1cccc(F)c1
InChIKey: RAUYTJLQISREEJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.25, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): O=C(O)c1cccc2c1NC(c1cccc([N+](=O)[O-])c1)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
InChIKey: HLLGIHOHYYUOEV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of N-terminal His-tagged striatal-enriched protein tyrosine phosphatase (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of p-nitrophenyl phosphate substrate hydrolysis at pH 7 measured by plate reader method
Measurement: IC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 525.97, ALogP 6.24, HBA 7, HBD 2, PSA 135.61, QED 0.22
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1cccs1
InChIKey: IHNBNQPQBCJQAK-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. SAR analysis of small molecule inhibitors of SKN-1 via a heat-shock counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 286.38, ALogP 4.12, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(C(=O)c5ccco5)CC4)cc3)sc2c1
InChIKey: YIXKWRRUVCLCCE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.56, ALogP 4.26, HBA 6, HBD 1, PSA 78.68, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCc2ccccc21
InChIKey: XFJDULHCELCQOW-BQYQJAHWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in Ach-induced current at -90 mV membrane potential by two electrode voltage-clamp assay
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 239.27, ALogP 2.88, HBA 2, HBD 0, PSA 33.45, QED 0.75
Compound (SMILES): COc1ccc(-c2cc3nc(C)cc(N)n3n2)cc1
InChIKey: LVCYTCRNJAGCFC-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.29, ALogP 2.3, HBA 5, HBD 1, PSA 65.44, QED 0.76
Compound (SMILES): O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCC2(CC1)OCCO2
InChIKey: HRACSWZKJNFLFC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.32, ALogP 2.22, HBA 5, HBD 1, PSA 69.26, QED 0.82
Compound (SMILES): Cc1cc(O)c(Oc2cc(C)cc(O)c2O)c(O)c1
InChIKey: SXPZFHCIUAADLD-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 43938 nM (pChEMBL 4.360000133514404)
Descriptors: MW 262.26, ALogP 2.92, HBA 5, HBD 4, PSA 90.15, QED 0.62
Compound (SMILES): Clc1ccc2nc(-c3ccc(Br)s3)cn2c1
InChIKey: CFGPYJKNIUPURR-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 313.61, ALogP 4.48, HBA 3, HBD 0, PSA 17.3, QED 0.65
Compound (SMILES): CCCN(CCC)CCCNC(=O)c1cc2cc3ccc(OC)cc3nc2o1
InChIKey: SREITWSGXSNLBY-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  31610 nM (pChEMBL 4.5)
Descriptors: MW 383.49, ALogP 4.23, HBA 5, HBD 1, PSA 67.6, QED 0.53
Compound (SMILES): Cc1n[nH]c(O)c1C(c1c(C)n[nH]c1O)c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIKey: BFNOZDAIYYYRGE-UHFFFAOYSA-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 Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  5810 nM (pChEMBL 5.236000061035156)
Descriptors: MW 482.37, ALogP 5.65, HBA 5, HBD 4, PSA 102.75, QED 0.26
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccccn1
InChIKey: UUAUWASBALYUFD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 346.41, ALogP 3.62, HBA 6, HBD 1, PSA 67.77, QED 0.56
Compound (SMILES): Fc1cccc2sc(Nc3nnc(-c4ccco4)o3)nc12
InChIKey: GAMMRBPIJMZJKC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 1987.2 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.29, ALogP 3.82, HBA 7, HBD 1, PSA 76.98, QED 0.62
Compound (SMILES): CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc21
InChIKey: VWTVRHAEVXUNGT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 514.33, ALogP 4.56, HBA 6, HBD 1, PSA 98.77, QED 0.52
Compound (SMILES): O=C(NC(NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: RETLJHJSLJBNPL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 = 2045 nM (pChEMBL 5.690000057220459)
Descriptors: MW 501.65, ALogP 5.9, HBA 3, HBD 3, PSA 62.39, QED 0.27
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1cccc(F)c1
InChIKey: RAUYTJLQISREEJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 255.25, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): O=C(O)c1cccc2c1NC(c1cccc([N+](=O)[O-])c1)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
InChIKey: HLLGIHOHYYUOEV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 525.97, ALogP 6.24, HBA 7, HBD 2, PSA 135.61, QED 0.22
Compound (SMILES): O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCC2(CC1)OCCO2
InChIKey: HRACSWZKJNFLFC-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 374.32, ALogP 2.22, HBA 5, HBD 1, PSA 69.26, QED 0.82
Compound (SMILES): Cc1cc(O)c(Oc2cc(C)cc(O)c2O)c(O)c1
InChIKey: SXPZFHCIUAADLD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 262.26, ALogP 2.92, HBA 5, HBD 4, PSA 90.15, QED 0.62
Compound (SMILES): Clc1ccc2nc(-c3ccc(Br)s3)cn2c1
InChIKey: CFGPYJKNIUPURR-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 313.61, ALogP 4.48, HBA 3, HBD 0, PSA 17.3, QED 0.65
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccccn1
InChIKey: UUAUWASBALYUFD-UHFFFAOYSA-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 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 346.41, ALogP 3.62, HBA 6, HBD 1, PSA 67.77, QED 0.56
Compound (SMILES): Fc1cccc2sc(Nc3nnc(-c4ccco4)o3)nc12
InChIKey: GAMMRBPIJMZJKC-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 302.29, ALogP 3.82, HBA 7, HBD 1, PSA 76.98, QED 0.62
Compound (SMILES): CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc21
InChIKey: VWTVRHAEVXUNGT-UHFFFAOYSA-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 = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 514.33, ALogP 4.56, HBA 6, HBD 1, PSA 98.77, QED 0.52