lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)/C(=C/c1cn(C)c2ccccc12)[N+](=O)[O-]
InChIKey: HYSXXPWLASGKEM-GHXNOFRVSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 260.25, ALogP 1.97, HBA 5, HBD 0, PSA 74.37, QED 0.37
Compound (SMILES): CCOc1cc(S(=O)(=O)NCc2ccc(OC)cc2)c(OCC)cc1-n1cnnn1
InChIKey: DPVCMSCCNLGSGV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.49, ALogP 1.95, HBA 9, HBD 1, PSA 117.46, QED 0.52
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(N2CCCCC2)cc1
InChIKey: XZYGHTWJILHRLO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 353.49, ALogP 3.73, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): O=C1CN(C(=O)c2cc3ccccc3oc2=O)C(c2ccc(F)cc2)c2cc(Br)ccc2N1
InChIKey: ADPVDJLTNPUUJJ-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 507.32, ALogP 4.88, HBA 4, HBD 1, PSA 79.62, QED 0.39
Compound (SMILES): Cc1ccc(Cn2cccc(NC(=O)c3ccco3)c2=O)cc1
InChIKey: AOEPYPKQPXOMGS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.34, ALogP 3.05, HBA 4, HBD 1, PSA 64.24, QED 0.81
Compound (SMILES): c1nc(N2CCC3(CC2)OCCO3)c2c3c(sc2n1)CCCC3
InChIKey: LTEAANSCFAWCTB-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 331.44, ALogP 2.91, HBA 6, HBD 0, PSA 47.48, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: DWNRZOGUZXKPDE-CPNJWEJPSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 390.4, ALogP 3.7, HBA 4, HBD 3, PSA 108.64, QED 0.56
Compound (SMILES): Cc1c(C(=O)NC2CCCc3ccccc32)oc2ccccc12
InChIKey: IVJSOEWOSSSYHP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 305.38, ALogP 4.55, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): O=C(CCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)N1CCc2ccccc2C1
InChIKey: DXNVHQKJOWGGBH-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  1170 nM (pChEMBL 5.932000160217285)
Descriptors: MW 484.51, ALogP 3.09, HBA 7, HBD 0, PSA 107.45, QED 0.31
Compound (SMILES): O=C(CCCc1cccs1)Nc1ccc2c(c1)OCO2
InChIKey: FSLNCDBSSTZTCA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 289.36, ALogP 3.44, HBA 4, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): Fc1ccc(Sc2nc(-c3ccccc3)nnc2C(F)(F)F)cc1
InChIKey: PWZCWSCZEXZRHG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.33, ALogP 4.85, HBA 4, HBD 0, PSA 38.67, QED 0.63
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2ccco2)n1CC(C)C
InChIKey: ZRGSCGXHLIYIJC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 434.95, ALogP 4.9, HBA 7, HBD 1, PSA 82.18, QED 0.51
Compound (SMILES): O=c1c2cccc3c2c(nn1CN1CCOCC1)-c1ccccc1-3
InChIKey: PELFLHJNFVUUPI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 319.36, ALogP 2.33, HBA 5, HBD 0, PSA 47.36, QED 0.57
Compound (SMILES): COc1ccc(CNC(=O)c2noc3c2CCCCC3)cc1
InChIKey: UBEISKHWTIDIGN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.36, ALogP 2.88, HBA 4, HBD 1, PSA 64.36, QED 0.88
Compound (SMILES): Br.COc1ccc(-c2cn3c(n2)CCC3)cc1
InChIKey: CNUAYIOESJBQRF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 214.27, ALogP 2.5, HBA 3, HBD 0, PSA 27.05, QED 0.77
Compound (SMILES): OCCCc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2
InChIKey: XATKXXCDPPBZLW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.41, ALogP 3.26, HBA 5, HBD 2, PSA 62.97, QED 0.75
Compound (SMILES): Cc1ccc(-n2cc(CNC(C)c3cnn(C)c3C)c(-c3ccc(F)cc3)n2)cc1
InChIKey: MBDOYHYQUXBBFT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 = 12955 nM (pChEMBL 4.889999866485596)
Descriptors: MW 403.51, ALogP 4.88, HBA 5, HBD 1, PSA 47.67, QED 0.5
Compound (SMILES): CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1
InChIKey: KMHGQQFBNVJDGD-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.88, ALogP 4.06, HBA 3, HBD 3, PSA 70.23, QED 0.7
Compound (SMILES): CCOc1c(Cl)cc(C(=O)Nc2ccccc2C(=O)O)cc1Cl
InChIKey: FHFFZQVWNMAMDH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.19, ALogP 4.34, HBA 3, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): Cc1nc(Nc2ccc3c(c2)OCO3)c2oc3ccccc3c2n1
InChIKey: GLWNPMWWZHZFAH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.32, ALogP 4.16, HBA 6, HBD 1, PSA 69.41, QED 0.6
Compound (SMILES): O=C(CSc1nnc(-c2cccc(Cl)c2)o1)Nc1ccc2c(c1)OCCO2
InChIKey: IVSLGKMGVUTCIC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 403.85, ALogP 3.89, HBA 7, HBD 1, PSA 86.48, QED 0.65
Compound (SMILES): CCCCc1ccc(NC(=O)C(=O)NCCN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: HABZPJHNDIWXJQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 467.57, ALogP 2.81, HBA 6, HBD 2, PSA 107.82, QED 0.32
Compound (SMILES): COc1ccc(C(CC(=O)Nc2nccs2)n2cccc2)cc1
InChIKey: RNYXEDXOIPJGGW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.41, ALogP 3.57, HBA 5, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): Cc1c(OCc2c(Cl)cccc2Cl)c(=O)ccn1-c1ncc(C(F)(F)F)cc1Cl
InChIKey: NLEVDYUFEWEWJK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.67, ALogP 6.1, HBA 4, HBD 0, PSA 44.12, QED 0.47
Compound (SMILES): OC(CN1c2ccccc2Sc2ccccc21)Cn1nnc2ccccc21
InChIKey: QRYLEGDMIGVEDT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 374.47, ALogP 4.1, HBA 6, HBD 1, PSA 54.18, QED 0.58
Compound (SMILES): COc1ccc(C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc1
InChIKey: AYKQKPBFFIQBFJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.33, ALogP 2.54, HBA 7, HBD 1, PSA 103.55, QED 0.68
Compound (SMILES): CC(C)c1ccc(NC2=NN=C(c3cccs3)CS2)cc1
InChIKey: QNBUGFDWUIOARC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.47, ALogP 4.79, HBA 5, HBD 1, PSA 36.75, QED 0.88
Compound (SMILES): NC(=O)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: YQRMLLFDKVCVMQ-IERDGZPVSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 395.48, ALogP 3.81, HBA 5, HBD 2, PSA 81.78, QED 0.66
Compound (SMILES): CC(NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1)c1ccccc1
InChIKey: SIKAQJWIVMKATA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 455.49, ALogP 3.65, HBA 6, HBD 2, PSA 127.64, QED 0.37
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1NCCc3cc4c(c-2c31)OCO4
InChIKey: VYJUHRAQPIBWNV-GFCCVEGCSA-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 311.34, ALogP 2.54, HBA 5, HBD 2, PSA 59.95, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(C(S)=NCc3ccc(Cl)cc3)CC2)cc1
InChIKey: CMXHWOZKOIRVKI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.9, ALogP 3.86, HBA 4, HBD 1, PSA 61.98, QED 0.28
Compound (SMILES): CNC(=S)N(CCc1cccc(C)c1)Cc1cc2cc(OC)c(OC)cc2nc1O
InChIKey: RAEMODQMNYSOPU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.55, ALogP 3.82, HBA 5, HBD 2, PSA 66.85, QED 0.56
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)C(=O)c4c[nH]c5ccccc45)cc(OC)c3)cc2C(F)(F)F)CC1
InChIKey: OOZMZKSKADJYMS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 607.63, ALogP 5.41, HBA 6, HBD 3, PSA 106.77, QED 0.17
Compound (SMILES): Cc1nc2cc(NC(=O)CCS(=O)(=O)c3ccccc3)ccc2s1
InChIKey: XWQDJBFHWSEIFV-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 360.46, ALogP 3.41, HBA 5, HBD 1, PSA 76.13, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccco1
InChIKey: HBXJOSUNFKXJOK-HWKANZROSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.23, ALogP 2.9, HBA 4, HBD 0, PSA 48.67, QED 0.61
Compound (SMILES): Brc1ccc2nc(CSc3nc[nH]n3)cn2c1
InChIKey: XVYCTPHYYKIFIP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.18, ALogP 2.51, HBA 5, HBD 1, PSA 58.87, QED 0.76
Compound (SMILES): CCOc1cc(Br)ccc1S(=O)(=O)N1CC(C)OC(C)C1
InChIKey: SMBZALNWEANWTM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.29, ALogP 2.65, HBA 4, HBD 0, PSA 55.84, QED 0.81
Compound (SMILES): C=C(C)CSc1cc(C)c(C#N)c2nc3ccccc3n12
InChIKey: DJKFKHCKHGOROV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 293.4, ALogP 4.34, HBA 4, HBD 0, PSA 41.09, QED 0.53
Compound (SMILES): Cc1oc(-c2ccccc2)cc1C(=O)Nc1cccc2ccccc12
InChIKey: NAPQQDYOKARIPV-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 327.38, ALogP 5.66, HBA 2, HBD 1, PSA 42.24, QED 0.53
Compound (SMILES): CC(C(=O)c1c[nH]c2ccccc12)N1CCSCC1
InChIKey: TZTFWWPDVCQSSB-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 274.39, ALogP 2.79, HBA 3, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)c1
InChIKey: SMSGQEKNPSAXOZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.8, ALogP 4.94, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)NC2=NCCCCC2)ccc1NCC1CCCCC1
InChIKey: XAMXWCZPTAQZEX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 408.52, ALogP 3.84, HBA 6, HBD 2, PSA 113.7, QED 0.55
Compound (SMILES): CC(C)c1ccc(OCC(O)Cn2cnc3ccccc32)cc1
InChIKey: QJUDJMQXBQEPNK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.4, ALogP 3.6, HBA 4, HBD 1, PSA 47.28, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(/C=C/C(=O)OCC(=O)c3ccc(Br)cc3)cc2)c1
InChIKey: ASFJFIVSWUSVGV-AWNIVKPZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 579.45, ALogP 3.34, HBA 7, HBD 2, PSA 149.7, QED 0.22
Compound (SMILES): O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1c1cccc(O)c1
InChIKey: UZAAGXXNSDUWGE-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 372.42, ALogP 4.34, HBA 4, HBD 1, PSA 60.85, QED 0.68
Compound (SMILES): N#Cc1nc(Cc2cccc3ccccc23)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: LGEGMRVMGQEHDS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 452.51, ALogP 4.34, HBA 7, HBD 0, PSA 74.76, QED 0.45
Compound (SMILES): Cc1cc(C)nc(NC(=O)CSc2ccccn2)n1
InChIKey: COGHQOSEMMOJPI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 274.35, ALogP 2.22, HBA 5, HBD 1, PSA 67.77, QED 0.87
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCl)CC1
InChIKey: PTFKNHYQFQWBAA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 234.68, ALogP 0.53, HBA 3, HBD 0, PSA 49.85, QED 0.66
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccco2)c(Cl)c1)c1ccccc1
InChIKey: KQCGDUIWZNCAAH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.77, ALogP 4.44, HBA 3, HBD 2, PSA 71.34, QED 0.74
Compound (SMILES): CSc1ccc2nnc(-c3cccc(F)c3)n2n1
InChIKey: KXXASWDXOOTDIC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.3, ALogP 2.65, HBA 5, HBD 0, PSA 43.08, QED 0.66
Compound (SMILES): Cc1sc2nc(CN(Cc3cccs3)C(=O)C3CC3)nc(O)c2c1C
InChIKey: ZIBNXJLGMQFTDW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.5, ALogP 4.01, HBA 6, HBD 1, PSA 66.32, QED 0.73
Compound (SMILES): COc1cc(C2Nc3cccc4cccc(c34)N2)cc(OC)c1O
InChIKey: SLPOXKWJWGJWPE-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.36, ALogP 4.1, HBA 5, HBD 3, PSA 62.75, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccncc1)CC(=O)N2
InChIKey: PTOMLSRRCVYJTE-UHFFFAOYSA-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 284.31, ALogP 2.57, HBA 4, HBD 1, PSA 60.45, QED 0.94
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(C)cc3)c(=O)n2CC(=O)Nc2ccc(OC)cc2OC)cc1
InChIKey: HPUYTJHMZPMBER-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.53, ALogP 4.28, HBA 7, HBD 1, PSA 83.72, QED 0.41
Compound (SMILES): Cn1c(C(=O)N(Cc2ccccc2)Cc2ccccn2)cc2sccc21
InChIKey: YGMHCNFTPYTSCV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.47, ALogP 4.48, HBA 4, HBD 0, PSA 38.13, QED 0.53
Compound (SMILES): CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CC=C(c3ccccc3)CC2)c2ccccc21
InChIKey: CESCCRNITIBUGD-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 443.55, ALogP 4.01, HBA 4, HBD 0, PSA 62.62, QED 0.41
Compound (SMILES): Cc1ccc(/C=C/c2nnc(-c3ccccc3)o2)cc1
InChIKey: PQHPYNGPKZJEBW-VAWYXSNFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 262.31, ALogP 4.22, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): CCOC(=O)C(C)Sc1nc2c(c(-c3cccs3)c1C#N)CCC2
InChIKey: WXWODNQEABQKBM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.49, ALogP 4.21, HBA 6, HBD 0, PSA 62.98, QED 0.59
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2)sc2nc(-c3ccco3)ccc12
InChIKey: HVNZSHBWGBEEKF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.39, ALogP 4.39, HBA 5, HBD 2, PSA 81.15, QED 0.58
Compound (SMILES): Cc1ccc(C)c(SCC(=O)OCC(=O)c2ccco2)c1
InChIKey: DAANMWMNMVYTCZ-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.37, ALogP 3.41, HBA 5, HBD 0, PSA 56.51, QED 0.46
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3Br)o2)c1
InChIKey: CGJFDDMPXOKTCG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 418.32, ALogP 4.85, HBA 5, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1N
InChIKey: LUIAZGKXCGSIJK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 264.28, ALogP 1.94, HBA 5, HBD 2, PSA 86.57, QED 0.82
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC=C(c2ccc(Cl)cc2)CC1
InChIKey: JYRFZGABBBVGNN-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.79, ALogP 4.8, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CC1CC(c2ccc(Cl)cc2)=NO1
InChIKey: NNVQENRFJCNKDC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.82, ALogP 2.68, HBA 5, HBD 0, PSA 76.04, QED 0.82
Compound (SMILES): CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccc(-c2ccccc2Cl)o1
InChIKey: JVDHZFKQTDZURL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.85, ALogP 5.01, HBA 4, HBD 1, PSA 59.31, QED 0.82
Compound (SMILES): COC1(OC)N=C(N)C2(C#N)C(c3ccc4c(c3)OCO4)C12C#N
InChIKey: PNKPXOCANVHXSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 93120 nM (pChEMBL 4.031000137329102)
Descriptors: MW 326.31, ALogP 0.85, HBA 8, HBD 1, PSA 122.88, QED 0.82
Compound (SMILES): Cc1ccc(CNC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc(Br)s2)cc1
InChIKey: KCZHXUZBASQFOD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 493.45, ALogP 4.03, HBA 4, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1Cc1ccc2c(c1)OCO2
InChIKey: XQIAOVNFVBKSLQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.53, ALogP 3.84, HBA 9, HBD 1, PSA 109.33, QED 0.43
Compound (SMILES): C=CCn1cc(-c2ccc(Cl)cc2)cc(C#N)c1=O
InChIKey: RJUZZPVFNFUGFK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 270.72, ALogP 3.23, HBA 3, HBD 0, PSA 45.79, QED 0.8
Compound (SMILES): Cc1cccc(OCc2n(C)c3ccccc3[n+]2CC(=O)OC2CC(C)CCC2C(C)C)c1.[Cl-]
InChIKey: NYYQKESQKWKCFV-UHFFFAOYSA-M
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 449.62, ALogP 5.36, HBA 4, HBD 0, PSA 44.34, QED 0.36
Compound (SMILES): Cc1cccnc1N=C(S)NCCc1ccccc1
InChIKey: NUSSXXRVDPANTG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.39, ALogP 3.14, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): CN(C)c1ccc(NC2=C([N+](=O)[O-])CS(=O)(=O)C2)cc1
InChIKey: OHWVTHZEJBUEKL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 297.34, ALogP 1.08, HBA 6, HBD 1, PSA 92.55, QED 0.66
Compound (SMILES): Cc1cc(SC(C)C(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc12
InChIKey: RTNAIWGSPRZEIT-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: Confirmation of PNC Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.31, ALogP 5.36, HBA 4, HBD 1, PSA 54.88, QED 0.61
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1O
InChIKey: UWPWIJWFEGZWME-XYOKQWHBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 291.31, ALogP 3.34, HBA 4, HBD 2, PSA 81.93, QED 0.72
Compound (SMILES): CCCCCCCCCCCCN1C(=O)CSC1c1cccnc1
InChIKey: XYDCLHVPLLAJCF-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 348.56, ALogP 5.58, HBA 3, HBD 0, PSA 33.2, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)CSc2nccn2Cc2ccccc2)cc1C
InChIKey: NEUCIWKTRFNBDI-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.48, ALogP 4.28, HBA 4, HBD 1, PSA 46.92, QED 0.67
Compound (SMILES): N=C(NOC(=O)c1ccc2c(c1)OCO2)c1cccc(Br)c1
InChIKey: DFDNENYNQFSLEZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.17, ALogP 2.86, HBA 5, HBD 2, PSA 80.64, QED 0.49
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)c2)cc1C
InChIKey: RDOBUPTXAWNWLU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 531.04, ALogP 6.55, HBA 4, HBD 3, PSA 103.95, QED 0.23
Compound (SMILES): CCN(CC)C(=O)c1ccc(NC(=O)c2cccc(F)c2)cc1
InChIKey: MRPMHFMAGPIECC-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.36, ALogP 3.56, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2)sc2nc(-c3ccccc3)cn12
InChIKey: WDYZAOGZOXAMCD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.42, ALogP 4.62, HBA 4, HBD 1, PSA 46.4, QED 0.59
Compound (SMILES): O=C1c2sc3nc4n(c(=O)c3c2CCC1Br)CCCCC4
InChIKey: IVCYKDGSQAGJHW-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1703 nM (pChEMBL 5.769999980926514)
Descriptors: MW 367.27, ALogP 3.08, HBA 5, HBD 0, PSA 51.96, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)C(Nc1ccc(OCCN(C)C)cc1)c1ccccc1CS2.O=C(O)/C=C\C(=O)O
InChIKey: ZPKIKICUGLYVFL-BTJKTKAUSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.58, ALogP 5.74, HBA 4, HBD 1, PSA 24.5, QED 0.57
Compound (SMILES): COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCN(c2cccc(C)c2)C(C)C1
InChIKey: AZRKVCGPJXKVTI-UHFFFAOYSA-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 450.54, ALogP 3.42, HBA 6, HBD 2, PSA 86.9, QED 0.56
Compound (SMILES): Cc1ccc(N2C(S)=C(C#N)C(=O)NC2c2cccs2)cc1
InChIKey: ZKGGZUXUYOGYSQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.43, ALogP 3.36, HBA 5, HBD 2, PSA 56.13, QED 0.83
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)cn2ccccc12
InChIKey: ABHJVAZWQJYWSZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.34, ALogP 3.79, HBA 4, HBD 0, PSA 39.94, QED 0.69
Compound (SMILES): Cc1ccccc1N=C(S)Nc1cccc2cnccc12
InChIKey: KISJSRCNQYPEQC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.4, ALogP 4.57, HBA 2, HBD 2, PSA 37.28, QED 0.41
Compound (SMILES): O=C(CCl)Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: GJSOCNYKVHSXCX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.77, ALogP 3.72, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): O=C(O)c1ccc(COc2ccccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIKey: UYEWDPJAFUDTGQ-UDWIEESQSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.86, ALogP 4.71, HBA 4, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): CCCCCC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: HJSDEXYLVAFJRN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.39, ALogP 1.81, HBA 5, HBD 3, PSA 113.37, QED 0.32
Compound (SMILES): COc1cc(-c2nc3ccc4ccccc4c3c3c2CCC3)cc(OC)c1O
InChIKey: SIGMGVJSEXFFQU-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 5.27, HBA 4, HBD 1, PSA 51.58, QED 0.5
Compound (SMILES): O=C(Nc1nccs1)c1cc2sccc2n1Cc1ccc(Cl)cc1
InChIKey: XUYSNWCEPMBDAK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.89, ALogP 5.11, HBA 5, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): CCCc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(c5ccc(OC)cc5)CC4)CC3)sc2n1
InChIKey: PQTPEZKGPIXWSP-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  4094 nM (pChEMBL 5.388000011444092)
Descriptors: MW 496.64, ALogP 2.68, HBA 9, HBD 0, PSA 83.28, QED 0.52