lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc2nc(N3CCCC(C(=O)Nc4ccc(OC)cc4)C3)sc2c1
InChIKey: IJCIULRVOAYDRF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.53, ALogP 4.56, HBA 6, HBD 1, PSA 63.69, QED 0.64
Compound (SMILES): Cc1cccc(C)c1OCC(=O)Nc1c(C(=O)c2ccccc2)oc2ccccc12
InChIKey: FDVHFXIETDXDKO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.45, ALogP 5.3, HBA 4, HBD 1, PSA 68.54, QED 0.45
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cnc3sc(N4CCOCC4)nn3c2=O)cc1
InChIKey: YNHCMBNRKZQCNC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.48, ALogP 2.36, HBA 8, HBD 1, PSA 88.83, QED 0.72
Compound (SMILES): Cc1ccc(C2=Nc3cc(Cl)ccc3NC(c3ccccc3)=N2)cc1
InChIKey: URLIUZYJQWNFET-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 345.83, ALogP 5.6, HBA 3, HBD 1, PSA 36.75, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)NCCN2CCOCC2)cc1
InChIKey: WYPXDFGMIHTJBN-MOHJPFBDSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12700 nM (pChEMBL 4.895999908447266)
Descriptors: MW 539.66, ALogP 1.82, HBA 7, HBD 2, PSA 112.98, QED 0.4
Compound (SMILES): COc1cccc(CNC(=O)C(C)n2ncn3cccc3c2=O)c1OC
InChIKey: LQMCSSDSLRUFSA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.38, ALogP 1.39, HBA 7, HBD 1, PSA 86.86, QED 0.72
Compound (SMILES): O=C(CSc1nccn1Cc1ccc(Cl)cc1)Nc1nc2ccccc2s1
InChIKey: LUFVSFYZEXHJNI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.94, ALogP 4.93, HBA 6, HBD 1, PSA 59.81, QED 0.45
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2S3(=O)=O)cc1
InChIKey: OQYFXXSAQGYQJB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 545.02, ALogP 5.79, HBA 5, HBD 1, PSA 100.62, QED 0.32
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccc3[nH]cnc3c2)cc1
InChIKey: BPFJDVDPBLSETD-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  6990 nM (pChEMBL 5.156000137329102)
Descriptors: MW 280.33, ALogP 2.88, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): O=C1COc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)c(Cl)cc2N1
InChIKey: MYSRABLWBDDEDM-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 463.94, ALogP 2.18, HBA 6, HBD 1, PSA 96.02, QED 0.73
Compound (SMILES): O=C(c1csnn1)N1CCC2(CC1)CN(c1ccncc1)C2
InChIKey: ITMRTOIMJREXFZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.4, ALogP 1.68, HBA 6, HBD 0, PSA 62.22, QED 0.84
Compound (SMILES): COc1cc(NCC[C@@H]2CCCCN2)c2ncccc2c1
InChIKey: VEVGNPJKXAYEMU-AWEZNQCLSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 285.39, ALogP 3.19, HBA 4, HBD 2, PSA 46.18, QED 0.89
Compound (SMILES): CCOc1ccc(N(CC)S(=O)(=O)N2CCCC(C(=O)NCCc3ccc(OC)cc3)C2)cc1
InChIKey: OPSDJABLFUMIIC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 489.64, ALogP 3.24, HBA 5, HBD 1, PSA 88.18, QED 0.52
Compound (SMILES): Cc1nn(C(C)C(=O)NCCc2ccccc2)c(=O)c2c1sc1ccccc12
InChIKey: HCFKDSNVAPDCMX-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 391.5, ALogP 3.84, HBA 5, HBD 1, PSA 63.99, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)c2ccco2)cc(-c2nc3cc(Cl)ccc3o2)c1O
InChIKey: IEXUOSTYUAMITL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 368.78, ALogP 5.01, HBA 5, HBD 2, PSA 88.5, QED 0.5
Compound (SMILES): COc1cccc(-c2nccc(NCc3cccs3)n2)c1
InChIKey: XQCMMUHZXBKSHP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 297.38, ALogP 3.83, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): Oc1ccccc1-c1nc(/C=C/c2ccccc2Cl)nn1-c1ccccc1
InChIKey: HZMBLJGFVCVFFB-CCEZHUSRSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.84, ALogP 5.46, HBA 4, HBD 1, PSA 50.94, QED 0.52
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(CCN4CNCC4=O)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: QXOKEWBEONJQAF-PICNGLBESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 583.69, ALogP 2.15, HBA 7, HBD 1, PSA 104.19, QED 0.41
Compound (SMILES): COc1ccccc1[C@@H]1C(c2cccc(C)c2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: SRLXXLJVBPTSEP-ILBGXUMGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 534.41, ALogP 5.12, HBA 6, HBD 0, PSA 71.44, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)cc1
InChIKey: LLLMUMJXEVJAJM-HVZAKDRGSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: PubChem BioAssay. S100A4: HTS Measured in Biochemical System Using Plate Reader - 7045-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.56, ALogP 3.16, HBA 6, HBD 1, PSA 92.43, QED 0.69
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)sc2nc3ccc(N)cc3n12.Cl
InChIKey: SWKZWXJQIDXGLX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 908.24 nM (pChEMBL 6.039999961853027)
Descriptors: MW 328.44, ALogP 3.5, HBA 5, HBD 2, PSA 72.42, QED 0.71
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(Br)c12
InChIKey: PNDSDWZVQAYPFQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death by measuring ATP level incubated for 48 hrs by ATPlite detection based HTT f2(ATP) assay
Measurement: AC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.21, ALogP 2.13, HBA 8, HBD 0, PSA 69.38, QED 0.67
Compound (SMILES): Cc1ccc(-n2ncc3c(N4CCCCCC4)ncnc32)cc1C
InChIKey: OAPCJBMBKSJNLM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 321.43, ALogP 3.81, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): Fc1ccc(Nc2nc(SCc3ccc(Cl)cc3)nc3ccccc23)cc1
InChIKey: NHKRRFBBJHWNMT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.89, ALogP 6.46, HBA 4, HBD 1, PSA 37.81, QED 0.31
Compound (SMILES): Cc1c(Cl)cccc1-c1ccc(C(=O)Nc2ccc(F)cc2)o1
InChIKey: MLAMOQOPELYYOK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.76, ALogP 5.3, HBA 2, HBD 1, PSA 42.24, QED 0.71
Compound (SMILES): CCOc1ccc(NC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc1
InChIKey: HOZLREMLYVGCNG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 491.49, ALogP 5.41, HBA 7, HBD 1, PSA 82.57, QED 0.33
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc12
InChIKey: PRYFZCYZSNFXET-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 416.57, ALogP 4.84, HBA 4, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): CC[C@@H]1C[N@@]2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LJOQGZACKSYWCH-VPCNSNALSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 326.44, ALogP 3.4, HBA 4, HBD 1, PSA 45.59, QED 0.94
Compound (SMILES): O=C(Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1)c1cccc(Cl)c1
InChIKey: WNHUASOYKRADIL-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 431.97, ALogP 4.92, HBA 5, HBD 1, PSA 62.3, QED 0.58
Compound (SMILES): CCOC(=O)c1c(Nc2ccc(OCC)cc2)nnc(-c2ccccc2)c1-c1ccccc1
InChIKey: JSEKOJVYOFLPNZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 439.52, ALogP 6.13, HBA 6, HBD 1, PSA 73.34, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: YWGRIRBHQGLFBI-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 9377 nM (pChEMBL 5.03000020980835)
Descriptors: MW 506.54, ALogP 0.39, HBA 8, HBD 1, PSA 146.54, QED 0.51
Compound (SMILES): CO[C@H]1COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)[C@H](OCc2ccccc2)/C=C\[C@@H]1C
InChIKey: QVYBXHBTXJHYSC-NCBCZTSGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 656.8, ALogP 3.62, HBA 9, HBD 2, PSA 146.33, QED 0.34
Compound (SMILES): N=C(N)c1ccc(/N=N\c2c(O)ccc3c2[nH]c2ccccc23)cc1
InChIKey: NKCSZKQZGVWLRM-VHXPQNKSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 329.36, ALogP 4.73, HBA 4, HBD 4, PSA 110.61, QED 0.25
Compound (SMILES): Cc1cnc(CNc2ncncc2-c2ccc(C(=O)N(C)C)cc2)cn1
InChIKey: OYNQWVMVADROAH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 348.41, ALogP 2.56, HBA 6, HBD 1, PSA 83.9, QED 0.76
Compound (SMILES): Cc1ccn2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(Cl)s3)nc2c1
InChIKey: OMUVRCDMYSIGKJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.89, ALogP 5.54, HBA 6, HBD 1, PSA 47.79, QED 0.49
Compound (SMILES): O=c1cnc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1
InChIKey: CKVCAZSMAZFAHT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.36, ALogP 0.78, HBA 7, HBD 1, PSA 75.94, QED 0.76
Compound (SMILES): CCOc1ccc(/C=C/c2nc(C#N)c(NCCc3ccccc3)o2)cc1
InChIKey: WLLVLBRVDWWLIG-JLHYYAGUSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 359.43, ALogP 4.77, HBA 5, HBD 1, PSA 71.08, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(Cn2c(SCc3ccccc3)nc3cccnc32)cc1
InChIKey: COCCXNULJWMJAC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 473.65, ALogP 4.84, HBA 6, HBD 1, PSA 63.05, QED 0.32
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3c4cccc5[nH]cc(c45)C[C@@H]3N(C)C2)O[C@]2(O)[C@H]3CCCN3C(=O)CN2C1=O.CS(=O)(=O)O
InChIKey: PWINGIFKBHJQPJ-DHSPEGOPSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 521.62, ALogP 1.11, HBA 6, HBD 3, PSA 118.21, QED 0.56
Compound (SMILES): COCCn1c(=O)c(CCc2ccccc2)nc2cnc(Oc3ccc(OC)cc3)nc21
InChIKey: HFJUUHQPAHYNAU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 432.48, ALogP 3.42, HBA 8, HBD 0, PSA 88.36, QED 0.4
Compound (SMILES): O=C(CS(=O)(=O)c1nc(-c2ccc(Cl)cc2)cn1-c1ccccc1)Nc1cccc(Cl)c1
InChIKey: WTWPEIVSKZVIPP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 486.38, ALogP 5.26, HBA 5, HBD 1, PSA 81.06, QED 0.4
Compound (SMILES): CN(C)C1=NC[C@H](Cc2ccccc2)N1CC1CCC(C(C)(C)C)CC1
InChIKey: YKUWVFQAWOAILI-CBNMVNINSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 355.57, ALogP 4.68, HBA 3, HBD 0, PSA 18.84, QED 0.78
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(OC)nc32)c1
InChIKey: PBIXVDRQKNZCPY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 410.38, ALogP 3.2, HBA 7, HBD 0, PSA 79.13, QED 0.5
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCCCCC4)c(=O)c3c2)cc1
InChIKey: WWCMCMXAWXMBFB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.56, ALogP 3.91, HBA 4, HBD 2, PSA 99.34, QED 0.61
Compound (SMILES): C[C@@H]1/C=C\CC(=O)OC[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC1
InChIKey: QOJPJAVHKPIYBD-DGCBXJPOSA-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 359.42, ALogP 2.03, HBA 5, HBD 1, PSA 81.7, QED 0.65
Compound (SMILES): CCc1ccc(C(=O)NNC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1
InChIKey: KGSFOFLNKQHDRA-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71528 nM (pChEMBL 4.145999908447266)
Descriptors: MW 365.39, ALogP 1.98, HBA 4, HBD 2, PSA 95.58, QED 0.64
Compound (SMILES): CCc1ccc(C(=O)NNC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1
InChIKey: KGSFOFLNKQHDRA-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71528 nM (pChEMBL 4.145999908447266)
Descriptors: MW 365.39, ALogP 1.98, HBA 4, HBD 2, PSA 95.58, QED 0.64
Compound (SMILES): Cc1cc(N2CCCCC2)nc2ccc(NC(=O)c3ccc(Br)o3)cc12
InChIKey: PUURRSXLWPIVCO-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 414.3, ALogP 5.14, HBA 4, HBD 1, PSA 58.37, QED 0.64
Compound (SMILES): CCCCn1c(N)c(C(=S)NC(=O)CC(C)(C)C)c(=O)n(C)c1=O
InChIKey: YNSKNQRKJXYDBQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 354.48, ALogP 1.16, HBA 7, HBD 2, PSA 99.12, QED 0.77
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)n(Cc2ccccc2)c1=O
InChIKey: RUVNRBPHLJGMGW-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 510.51, ALogP 3.03, HBA 10, HBD 1, PSA 139.42, QED 0.26
Compound (SMILES): CCC(=O)c1ccc(OCCSc2ncccn2)cc1
InChIKey: ASKWMOILMDVAKQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 288.37, ALogP 3.24, HBA 5, HBD 0, PSA 52.08, QED 0.34
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4cc(C)n(C)n4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: QSHJKBDKRPBZLW-BZZCMJIQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 635.77, ALogP 4.39, HBA 8, HBD 0, PSA 98.9, QED 0.27
Compound (SMILES): c1ccc2c(c1)NC1(CCCC1)n1c-2nc2ccccc21
InChIKey: FNILECIMVOQFFD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.36, ALogP 4.36, HBA 3, HBD 1, PSA 29.85, QED 0.66
Compound (SMILES): CC1=CC(=O)C=C(C)C1=NOS(=O)(=O)c1ccccc1
InChIKey: RGAURZDIXRCFMN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 291.33, ALogP 2.22, HBA 5, HBD 0, PSA 72.8, QED 0.63
Compound (SMILES): CCC/C=C(\CCC)C(NC(=O)CCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: CVULGKRHVFGCGX-UDWIEESQSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.52, ALogP 7.02, HBA 1, HBD 1, PSA 29.1, QED 0.41
Compound (SMILES): S=C(NCCSCc1ccc(Cl)c(Cl)c1)Nc1ccccc1
InChIKey: UXHWHZAJGCEOTL-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  11610 nM (pChEMBL 4.934999942779541)
Descriptors: MW 371.36, ALogP 5.21, HBA 2, HBD 2, PSA 24.06, QED 0.54
Compound (SMILES): CC(C)Nc1nc(Oc2ccc(Cl)cc2Cl)cc(C(F)(F)F)n1
InChIKey: KPZTYFJZQWHZPA-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 366.17, ALogP 5.41, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): CC1=CC2=NC(=O)/C(=C/c3coc4ccc(Cl)cc4c3=O)C(=N)N2O1
InChIKey: CIVSNYIQUNDWRO-SLEUQVBISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.74, ALogP 2.9, HBA 5, HBD 1, PSA 95.96, QED 0.79
Compound (SMILES): Cc1ccc(C23CC4CC(CC(NC(=O)NC(C)(C)CO)(C4)C2)C3)cc1
InChIKey: SVLNEKCDNMHIHJ-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 356.51, ALogP 3.66, HBA 2, HBD 3, PSA 61.36, QED 0.77
Compound (SMILES): CCCc1cc(O)nc(SCc2cc(=O)oc3cc(C)c(C(C)C)cc23)n1
InChIKey: GRBAGENCTAKSBH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.5, ALogP 4.97, HBA 6, HBD 1, PSA 76.22, QED 0.37
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccncc2)cc(OC)c1OC
InChIKey: RTYQGUHNLADZJF-SNAWJCMRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.34, ALogP 2.76, HBA 5, HBD 1, PSA 69.68, QED 0.83
Compound (SMILES): COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(S)=Nc2ccccc2)cc1
InChIKey: POKYFHULMBELKE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 466.4, ALogP 6.23, HBA 3, HBD 1, PSA 37.19, QED 0.28
Compound (SMILES): COc1ccc(Nc2[nH]nc(C)c2[N+](=O)[O-])cc1
InChIKey: OHAPQWWWLIQUPZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 248.24, ALogP 2.38, HBA 5, HBD 2, PSA 93.08, QED 0.64
Compound (SMILES): CC(=O)Nc1nc2ccccc2n1Cc1ccccc1C
InChIKey: KQZZEUFWZNEHDL-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 279.34, ALogP 3.35, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): COC(=O)CCC(=O)COc1ccc(OC)cc1C#N
InChIKey: UGESATAKULWKSM-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 277.28, ALogP 1.47, HBA 6, HBD 0, PSA 85.62, QED 0.7
Compound (SMILES): O=C(c1ccncc1)N1CCC[C@@]2(CCN(Cc3ccncc3)C2)C1
InChIKey: MXJKPHBQKRYONY-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.44, ALogP 2.6, HBA 4, HBD 0, PSA 49.33, QED 0.86
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: ANENRXYYYDNRQI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.87, ALogP 5.27, HBA 6, HBD 1, PSA 85.32, QED 0.42
Compound (SMILES): CC(NCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccccc1.O=C(O)C(=O)O
InChIKey: IGKIVLLTVIYMNF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450, ALogP 4.19, HBA 4, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): CCOC(=O)c1c(NC(=O)Cn2nc(C(F)F)cc2C(F)F)sc(C)c1C
InChIKey: IOCQCVHYCAZARR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.39, ALogP 4.25, HBA 6, HBD 1, PSA 73.22, QED 0.55
Compound (SMILES): O=C(Nc1nccs1)c1ccc(COc2ccc(F)cc2)o1
InChIKey: IFGAUZLNLUDODR-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 318.33, ALogP 3.71, HBA 5, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): CCc1nc(SCC(=O)N2c3ccccc3CC2C)c2c(C)c(C)sc2n1
InChIKey: VPEBRLWUJRTXGU-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 397.57, ALogP 4.94, HBA 5, HBD 0, PSA 46.09, QED 0.46
Compound (SMILES): N#C/C(=C\C=C\c1ccccc1)c1nc(-c2ccc3c(c2)OCO3)cs1
InChIKey: RBGVCWQFQTWQLO-AQHRCUNFSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.42, ALogP 5.16, HBA 5, HBD 0, PSA 55.14, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(-c2nnn(CC(=O)NCc3ccco3)n2)cc1
InChIKey: NZJHHLLTJRLKHY-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 432.44, ALogP 2.51, HBA 8, HBD 2, PSA 124.17, QED 0.44
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1cccc(C(F)(F)F)c1)n2CC
InChIKey: AMOYQXOTIPSJNI-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 496.56, ALogP 4.68, HBA 5, HBD 1, PSA 84.3, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Nc2ccccc2)cc1)C(Cl)Cl
InChIKey: IMWUFOUPFGCHQE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.17, ALogP 4.17, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CN(C)CCCNC(=O)c1ccc2[nH]c3ccccc3c2c1
InChIKey: MDEDEXBBJJVJHL-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 295.39, ALogP 3, HBA 2, HBD 2, PSA 48.13, QED 0.71
Compound (SMILES): CCOC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N12
InChIKey: VELYZOWDZVFWGO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.52, ALogP 2.65, HBA 7, HBD 1, PSA 100.43, QED 0.65
Compound (SMILES): CCSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(OC)c1
InChIKey: DOHZOSVWNSYDGY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.43, ALogP 3.99, HBA 5, HBD 1, PSA 59.91, QED 0.45
Compound (SMILES): Cl.c1ccc(COc2ccc(CNCc3cccs3)cc2)cc1
InChIKey: VHASHUFOSXMJPQ-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 309.43, ALogP 4.62, HBA 3, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): O=C(/C(=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]1)c1ccccc1
InChIKey: WTSNADCCDZTFBO-JXAWBTAJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 5967.2 nM (pChEMBL 5.21999979019165)
Descriptors: MW 358.83, ALogP 5.64, HBA 2, HBD 1, PSA 45.75, QED 0.38
Compound (SMILES): Cc1sc2ncnc(N=Nc3c(O)[nH]c4ccccc34)c2c1C
InChIKey: VVJGAJMVPRSHSR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 323.38, ALogP 4.91, HBA 6, HBD 2, PSA 86.52, QED 0.51
Compound (SMILES): C#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C1=O
InChIKey: YHCXZZZOBKHLPP-DHDCSXOGSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.8, ALogP 3.97, HBA 5, HBD 1, PSA 87.82, QED 0.63
Compound (SMILES): CCC1CN(C(=O)NCc2ccc(F)cc2)c2cc(C)ccc2O1
InChIKey: SECYFRVGSKPYPA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.39, ALogP 4.02, HBA 2, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Nc1c(-c2ccccc2)c(CSc2nc3ccccc3[nH]2)nn1-c1ccc(Cl)cc1
InChIKey: XQJBWTWZQXGRTH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 = 6654 nM (pChEMBL 5.179999828338623)
Descriptors: MW 431.95, ALogP 5.94, HBA 5, HBD 2, PSA 72.52, QED 0.34
Compound (SMILES): Cc1ccccc1NC(=O)Cn1c(O)c(N=NC(=O)c2ccccc2O)c2ccccc21
InChIKey: QTGVMJARVQJAHT-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 428.45, ALogP 4.92, HBA 6, HBD 3, PSA 116.28, QED 0.39
Compound (SMILES): NC(=O)C1CCN(c2ncnc3c(-c4ccccc4)nsc23)CC1
InChIKey: KQPZPLRYYQJYHQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 339.42, ALogP 2.46, HBA 6, HBD 1, PSA 85, QED 0.79
Compound (SMILES): C=CCOc1cccc(C(=O)/C=C2/C(=O)Nc3ccccc32)c1
InChIKey: XVZSKDGGIITJRP-FOWTUZBSSA-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 305.33, ALogP 3.47, HBA 3, HBD 1, PSA 55.4, QED 0.52