lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc([N+](=O)[O-])c(Br)n1CC(=O)c1ccccc1
InChIKey: DPLUPFDHVBNDAY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.13, ALogP 2.75, HBA 5, HBD 0, PSA 78.03, QED 0.49
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1nc2c(Cl)cccc2s1.Cl
InChIKey: POPFVCNUBCQHFT-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  16540 nM (pChEMBL 4.781000137329102)
Descriptors: MW 555.13, ALogP 5.3, HBA 6, HBD 0, PSA 73.82, QED 0.3
Compound (SMILES): CC1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nccs3)c2)CC1
InChIKey: BACBDFGSOQDJDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.48, ALogP 2.82, HBA 5, HBD 1, PSA 79.37, QED 0.9
Compound (SMILES): Oc1c(CN2CCN(c3ccccn3)CC2)cc(Cl)c2cccnc12
InChIKey: OPEJNANYABTIGC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.84, ALogP 3.31, HBA 5, HBD 1, PSA 52.49, QED 0.78
Compound (SMILES): Cc1cccc(OC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)c1
InChIKey: XVXMCZVQIDNMCL-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.33, ALogP 3.64, HBA 6, HBD 0, PSA 70.79, QED 0.54
Compound (SMILES): CCOc1ccc(CN2CCN(CC(O)Cn3c4ccccc4c4ccccc43)CC2)cc1
InChIKey: OXQRYRABXLSCLE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 443.59, ALogP 4.37, HBA 5, HBD 1, PSA 40.87, QED 0.44
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCCC2(CCN(C(=O)c3cnccn3)CC2)C1
InChIKey: VNCFNQCJALZZEL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.45, ALogP 3.17, HBA 4, HBD 1, PSA 78.43, QED 0.84
Compound (SMILES): COc1ccc(NN/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1
InChIKey: HFYFGGGSFVGHHP-WJDWOHSUSA-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 = 5580.5 nM (pChEMBL 5.25)
Descriptors: MW 366.38, ALogP 2.09, HBA 6, HBD 3, PSA 99.77, QED 0.43
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1
InChIKey: OAQSSZISJRLCHN-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 439.54, ALogP 3.18, HBA 5, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: NEJHSZBHFANDPO-GQCTYLIASA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 74350 nM (pChEMBL 4.130000114440918)
Descriptors: MW 291.69, ALogP 3.28, HBA 3, HBD 2, PSA 79.54, QED 0.85
Compound (SMILES): Cc1ccc(C)c(C(=O)COC(=O)c2cccc(N3C(=O)c4c(C)nc5ccccc5c4C3=O)c2)c1
InChIKey: QZBNMYQHIACWOZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 478.5, ALogP 5, HBA 6, HBD 0, PSA 93.64, QED 0.23
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(S(C)(=O)=O)n1
InChIKey: MABPZKJJTICMDB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 inhibitors: cell-based high throughput assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1310, 1263, 862, 1303 ]
Measurement: IC50 = 31790 nM (pChEMBL 4.5)
Descriptors: MW 332.3, ALogP 2.57, HBA 5, HBD 0, PSA 69.15, QED 0.81
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSc1ccccc1
InChIKey: XRFJSCDYKNOHHV-MDZDMXLPSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 328.39, ALogP 3.52, HBA 4, HBD 1, PSA 72.24, QED 0.28
Compound (SMILES): CC(=O)C(C)Oc1cc(C)cc2oc(=O)c(C)c(C)c12
InChIKey: RCMROVGQFYVIEZ-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 274.32, ALogP 3.07, HBA 4, HBD 0, PSA 56.51, QED 0.81
Compound (SMILES): Cc1cc(C)nc(SCC(=O)NC2=NC(=O)C(C)S2)n1
InChIKey: NNLZKGVCPICRSE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.4, ALogP 1.32, HBA 6, HBD 1, PSA 84.31, QED 0.67
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSc3nc4cccnc4n3C)sc2c1
InChIKey: CXSSCPPYFDIMTE-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 399.5, ALogP 3.71, HBA 8, HBD 1, PSA 81.93, QED 0.5
Compound (SMILES): COc1cccc(CN2CCCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1
InChIKey: SLFYZNJJJPKHGX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.38, ALogP 3.35, HBA 4, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): CCN(Cc1ccccc1)C(c1cc2cc(C)cc(C)c2nc1O)c1nnnn1CCOC
InChIKey: JIYHNVAVCDXSOQ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 446.56, ALogP 3.8, HBA 8, HBD 1, PSA 89.19, QED 0.42
Compound (SMILES): CCOC(=O)c1ccc(N2N=C(C)/C(=C/C=C/c3ccco3)C2=O)cc1
InChIKey: GNYUDIWDYSREAL-VDZUBFLMSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.37, ALogP 3.82, HBA 5, HBD 0, PSA 72.11, QED 0.61
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(O)cc1
InChIKey: PWJJIPLEGRVLQL-PTNGSMBKSA-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 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 404.54, ALogP 4.07, HBA 6, HBD 2, PSA 69.64, QED 0.43
Compound (SMILES): O=C(Oc1c(Cl)cc(Cl)c2cccnc12)c1cccs1
InChIKey: XMAHHPKHWABKQE-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 324.19, ALogP 4.82, HBA 4, HBD 0, PSA 39.19, QED 0.5
Compound (SMILES): Clc1ccc(COn2nnc3ccccc32)c(Cl)c1
InChIKey: OFKCNDXFHQAWGJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 294.14, ALogP 3.37, HBA 4, HBD 0, PSA 39.94, QED 0.74
Compound (SMILES): C=CCn1c(CCC(=O)O)ccc1-c1ccc(F)cc1
InChIKey: SRSKXYBEKPJPPR-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 273.31, ALogP 3.5, HBA 2, HBD 1, PSA 42.23, QED 0.82
Compound (SMILES): C=CCOC(=O)c1ccccc1N
InChIKey: UCANFCXAKYMFGA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 177.2, ALogP 1.61, HBA 3, HBD 1, PSA 52.32, QED 0.43
Compound (SMILES): CCOC(=O)c1oc2cc(O)c(CC)cc2c(=O)c1-c1ccc2c(c1)OCCO2
InChIKey: OXFXKTGLNKCECN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.4, ALogP 3.68, HBA 7, HBD 1, PSA 95.2, QED 0.67
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)CC(C)(C)CC2=O)cc1
InChIKey: HDDBMPAGTLXSAW-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  44810 nM (pChEMBL 4.348999977111816)
Descriptors: MW 384.48, ALogP 5.19, HBA 4, HBD 0, PSA 51.96, QED 0.46
Compound (SMILES): N=c1oc2cc(O)ccc2cc1C(=O)Nc1ccc(Br)cc1
InChIKey: QTLIUNCITNUHDB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 359.18, ALogP 3.63, HBA 4, HBD 3, PSA 86.32, QED 0.65
Compound (SMILES): CCCCn1c(N=C(S)Nc2ccccc2)nc2ccccc21
InChIKey: JIYBCRRQQZXWIG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.45, ALogP 4.87, HBA 3, HBD 2, PSA 42.21, QED 0.4
Compound (SMILES): O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCC3COc4ccccc4O3)c21
InChIKey: NRSKCFKQWUSEHV-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 493.38, ALogP 2.87, HBA 5, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): COc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccc(C)o2)cc1
InChIKey: MOENJKIXVUIEDM-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 499.53, ALogP 4.03, HBA 8, HBD 1, PSA 115.63, QED 0.33
Compound (SMILES): O=S(=O)(c1ccccc1S(=O)(=O)N1CCCCC1)N1CCCCC1
InChIKey: ZMKSNTFKCGRDQY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.51, ALogP 2.04, HBA 4, HBD 0, PSA 74.76, QED 0.81
Compound (SMILES): O=C(C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1
InChIKey: PTTHOVHGPPERMY-QVWWMRLHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 554.71, ALogP 5.67, HBA 6, HBD 1, PSA 62.24, QED 0.3
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5cccc(C#N)c5)cc34)c2c1
InChIKey: LQYQKZPPVQHLLD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 419.49, ALogP 5.31, HBA 5, HBD 2, PSA 86.62, QED 0.39
Compound (SMILES): CNc1nc(C)cc(C)c1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SQUMCXNLFLBFQU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.81, ALogP 3.23, HBA 4, HBD 1, PSA 59.06, QED 0.95
Compound (SMILES): CCOC(=O)CCSc1nnc(S)s1
InChIKey: DFJAVYMZVVHEDE-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 250.37, ALogP 1.87, HBA 7, HBD 1, PSA 52.08, QED 0.49
Compound (SMILES): CC1=NN(c2ccc(N)cc2)C(=O)C1.Cl
InChIKey: HUVTUSZGKJGSDV-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 189.22, ALogP 1.38, HBA 3, HBD 1, PSA 58.69, QED 0.68
Compound (SMILES): O=C(O)CN(CC(=O)O)Cc1cc2c(-c3ccccc3C(=O)O)c3cc(CN(CC(=O)O)CC(=O)O)c(=O)cc-3oc2cc1O
InChIKey: XIAYFENBYCWHGY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 622.54, ALogP 1.91, HBA 10, HBD 6, PSA 243.42, QED 0.11
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1
InChIKey: FJLGWSLQOLJLJA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.37, ALogP 3.84, HBA 3, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): CCN(CCCNC(=O)CSc1cc(=O)n(CC)c2ccccc12)c1cccc(C)c1
InChIKey: SDVMFJFZZIPSIN-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.61, ALogP 4.45, HBA 5, HBD 1, PSA 54.34, QED 0.38
Compound (SMILES): O=S(=O)(Nc1cccc2c1ccc1cccn12)c1cccs1
InChIKey: BPTPNBWSOKFDTN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.42, ALogP 3.95, HBA 4, HBD 1, PSA 50.58, QED 0.62
Compound (SMILES): CSc1nsc(SCC(=O)Nc2cccc(C(C)=O)c2)n1
InChIKey: ULNMFJXIRILPAO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.47, ALogP 3.19, HBA 7, HBD 1, PSA 71.95, QED 0.64
Compound (SMILES): COc1ccc(N2CCN(c3nc(NCCc4ccc(OC)c(OC)c4)nc(OC)n3)CC2)cc1
InChIKey: CHWCRJKZMXSFAV-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 480.57, ALogP 2.89, HBA 10, HBD 1, PSA 94.1, QED 0.47
Compound (SMILES): CCOc1cc2c(cc1/C=C/c1noc(C)c1[N+](=O)[O-])OC(C)C2
InChIKey: SHFPTXBEYRTWIM-AATRIKPKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput counterscreen to identify inhibitors of TEM-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 330.34, ALogP 3.78, HBA 6, HBD 0, PSA 87.63, QED 0.61
Compound (SMILES): Cn1c(=O)c2c(nc(NCCOc3ccc(C(C)(C)C)cc3)n2C)n(C)c1=O
InChIKey: SUOUIEPQRFXQHR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 385.47, ALogP 1.76, HBA 8, HBD 1, PSA 83.08, QED 0.68
Compound (SMILES): Cc1cccc(-n2ncc3c(N4CC(C)CC(C)C4)ncnc32)c1
InChIKey: DLJHKUKZXUWCQO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.43, ALogP 3.61, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: SFASLKXBKBHWHL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.59, ALogP 5.13, HBA 3, HBD 0, PSA 28.48, QED 0.58
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DXUNSUGICKLXQO-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 402.49, ALogP 3.8, HBA 4, HBD 0, PSA 53.76, QED 0.67
Compound (SMILES): CC(c1ccccc1)C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIKey: IVLHCENRXRAXEK-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 322.41, ALogP 3.77, HBA 4, HBD 1, PSA 76.11, QED 0.9
Compound (SMILES): COc1ccc(-c2ccc(-c3noc(-c4cccs4)n3)c(OC)n2)cc1
InChIKey: GQHGWPONPVBJDF-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 365.41, ALogP 4.54, HBA 7, HBD 0, PSA 70.27, QED 0.52
Compound (SMILES): O=S(=O)(NCCC1=CCCCC1)c1cccc2nsnc12
InChIKey: CHTVFNPKBXYOSV-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 323.44, ALogP 2.86, HBA 5, HBD 1, PSA 71.95, QED 0.86
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccccc1)N1CCN(CC2CC=CCC2)CC1
InChIKey: CCCWFDQRKZCHTC-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. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 284.4, ALogP 2.8, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cn1c(C(=O)NCCN2CCc3ccccc3C2)cc2c(O)nc3ccccc3c21
InChIKey: XAOZEOPPEUJQEV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 3.22, HBA 5, HBD 2, PSA 70.39, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1sc2c(c1C(=O)O)CCC2
InChIKey: NTDQBZBUYUVNCW-VOTSOKGWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 303.34, ALogP 3.18, HBA 4, HBD 2, PSA 79.54, QED 0.85
Compound (SMILES): CNc1oc(-c2ccc(Cl)cc2)nc1P(=O)(c1ccccc1)c1ccccc1
InChIKey: CCQIQGXVQVCHEG-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 408.83, ALogP 4.68, HBA 4, HBD 1, PSA 55.13, QED 0.49
Compound (SMILES): CCOc1ccc(-c2cc(CCCC(=O)NCCCOC)no2)cc1
InChIKey: VZWSAXKPPPSKJI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.43, ALogP 3.22, HBA 5, HBD 1, PSA 73.59, QED 0.63
Compound (SMILES): CC(C)(C)C(=O)/N=C(\N)Nc1nc2ccccc2o1
InChIKey: LPAAZIHHTVRDFE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 260.3, ALogP 2.13, HBA 3, HBD 2, PSA 93.51, QED 0.6
Compound (SMILES): O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C/NNC(=O)c1ccccc1O
InChIKey: CDXKVUBRMBUXQT-NTEUORMPSA-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.35, ALogP 0.93, HBA 6, HBD 4, PSA 127.84, QED 0.34
Compound (SMILES): C=CCSc1nc2c(cc1C#N)CCC2
InChIKey: HHSRNDOKVLIYLS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 216.31, ALogP 2.72, HBA 3, HBD 0, PSA 36.68, QED 0.58
Compound (SMILES): O=C(CC(c1ccccc1)c1cc(Br)ccc1O)NCCN1CCOCC1
InChIKey: VMWSSHLPOKCYIQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.35, ALogP 3.13, HBA 4, HBD 2, PSA 61.8, QED 0.7
Compound (SMILES): COCc1cc(C)nc(N2CCc3ccccc32)c1C#N
InChIKey: JHJFQDABPVSXRY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.34, ALogP 3.1, HBA 4, HBD 0, PSA 49.15, QED 0.87
Compound (SMILES): Cc1ccc(Cn2ccc(=O)c(OCc3c(Cl)cccc3Cl)c2C)cc1
InChIKey: DXJCNEPTBOKQSE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.29, ALogP 5.4, HBA 3, HBD 0, PSA 31.23, QED 0.59
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC3CSC3)cc2)cc1OC
InChIKey: CUZNNESXJRFYRA-WEVVVXLNSA-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 356.44, ALogP 4.09, HBA 5, HBD 0, PSA 44.76, QED 0.55
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(CN2CCC(Cc3ccccc3)CC2)n1
InChIKey: RNQJSCFOYDZTNE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.52, ALogP 3.66, HBA 7, HBD 2, PSA 89.19, QED 0.62
Compound (SMILES): CCCCn1c(S)nnc1-c1sccc1C
InChIKey: PSVVSLLPQAWRLG-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9998 nM (pChEMBL 5)
Descriptors: MW 253.4, ALogP 3.4, HBA 5, HBD 1, PSA 30.71, QED 0.85
Compound (SMILES): CSc1nc(-c2ccco2)nn1C(=O)c1ccco1
InChIKey: REZYNFOIWKOLBD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 275.29, ALogP 2.54, HBA 7, HBD 0, PSA 74.06, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1nc(-c2ccccn2)cs1
InChIKey: JOHHXJIUOGAJPY-KRWDZBQOSA-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 414.92, ALogP 4.25, HBA 5, HBD 2, PSA 83.98, QED 0.63
Compound (SMILES): CCc1c2c(nc3cccc(SC)c13)COC2
InChIKey: LZYLLHKGWPVABF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 245.35, ALogP 3.55, HBA 3, HBD 0, PSA 22.12, QED 0.76
Compound (SMILES): COC(=O)c1nc(O)c2ccccc2c1OCc1ccccc1
InChIKey: BDQDAUFBMXOVSC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.32, ALogP 3.31, HBA 5, HBD 1, PSA 68.65, QED 0.75
Compound (SMILES): O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccc(C(=O)O)c(O)c1
InChIKey: XMCMXKHHENQFKE-NTEUORMPSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 418.45, ALogP 2.91, HBA 7, HBD 3, PSA 120.08, QED 0.48
Compound (SMILES): Cc1ccc(-c2noc(CN3CCN(c4ccccc4F)CC3)n2)cc1
InChIKey: XKYMAUVGKRZUGA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.41, ALogP 3.51, HBA 5, HBD 0, PSA 45.4, QED 0.72
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(O)c(OC)c3)C2=O)ccc1O
InChIKey: HBMGNBUJVFZDIY-PXNMLYILSA-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 432.48, ALogP 2.66, HBA 8, HBD 3, PSA 108.33, QED 0.49
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: DMEGQXGZEMGQJN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 406.46, ALogP 3, HBA 5, HBD 1, PSA 79.61, QED 0.57
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(OC)cc2)c1
InChIKey: COICAVVRBNKTHS-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 324.42, ALogP 4.79, HBA 2, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: YXGXQALOKIWQJN-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 563.63, ALogP 2.69, HBA 7, HBD 1, PSA 122.32, QED 0.42
Compound (SMILES): O=C1c2ccccc2NC2=NCCCCN12
InChIKey: VXLQEGSDBDDJQH-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 215.26, ALogP 1.7, HBA 3, HBD 1, PSA 44.7, QED 0.72
Compound (SMILES): C/C(NNc1cccc2ccccc12)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: OHPPWTKRWIMIQB-HMMYKYKNSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.44, ALogP 3.31, HBA 5, HBD 3, PSA 90.54, QED 0.35
Compound (SMILES): CN(C(=O)/C=C/c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIKey: LSVNVLOIUFOODK-VQHVLOKHSA-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 288.33, ALogP 3.33, HBA 4, HBD 0, PSA 63.45, QED 0.49
Compound (SMILES): CCn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: MEAHBJZHTOKGMH-OUKQBFOZSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 248.33, ALogP 4.23, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): O=C(CCN1CCCCC1)c1ccc2c(c1)OCO2
InChIKey: DJXZMJWCDITTEO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 261.32, ALogP 2.47, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cccs1
InChIKey: ZHAAIURCQLUGPE-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 336.44, ALogP 5.28, HBA 4, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): Cc1ccc(-c2cc(N)n(Cc3ccc(Cl)cc3)n2)cc1
InChIKey: YRVDLDWFFFYRBI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 297.79, ALogP 4.14, HBA 3, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
InChIKey: BSMIMDABUFQVKD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.52, ALogP 5.8, HBA 4, HBD 1, PSA 54.88, QED 0.47
Compound (SMILES): COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccco2)o1
InChIKey: DLGWQGSDXLFCCX-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 = 4513 nM (pChEMBL 5.349999904632568)
Descriptors: MW 396.42, ALogP 3.71, HBA 8, HBD 0, PSA 87.47, QED 0.28
Compound (SMILES): Cc1ccc2[nH]c(SCc3nc(O)c4ccccc4n3)nc2c1
InChIKey: JVWGVKRJNUKBAT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.39, ALogP 3.81, HBA 5, HBD 2, PSA 74.69, QED 0.56
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=S)NC(=O)c1ccc(Br)cc1
InChIKey: PKDHLNHJZCXQST-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 453.27, ALogP 2.07, HBA 6, HBD 3, PSA 122.6, QED 0.36
Compound (SMILES): Cc1cc2cc(CCNC(=O)c3cccs3)c(O)nc2cc1C
InChIKey: UGPXTGBCBIMAAQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.42, ALogP 3.59, HBA 4, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): N#Cc1ccccc1NC(=O)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2)CC1
InChIKey: MDGFYTZUQBTDIG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.53, ALogP 2.57, HBA 6, HBD 2, PSA 101.36, QED 0.56
Compound (SMILES): C/C(NC(=O)c1ccccc1)=C1/C(=O)CC2C1C2(C)C
InChIKey: AEGPEQPADQUZBA-GXDHUFHOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.34, ALogP 2.94, HBA 2, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2Cl)CC1
InChIKey: AQKKNGZUKBPKQO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 426.7, ALogP 3.62, HBA 4, HBD 1, PSA 65.79, QED 0.81
Compound (SMILES): Cc1cccc(-n2ncc3c(N4CCOCC4)ncnc32)c1
InChIKey: MSVZBRIGZKVLLO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.35, ALogP 1.96, HBA 6, HBD 0, PSA 56.07, QED 0.72