lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(N2CSC3=C(C#N)C(c4ccco4)CC(=O)N3C2)cc1
InChIKey: NPPGCKAKGQTIMX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.46, ALogP 3.9, HBA 6, HBD 0, PSA 69.71, QED 0.8
Compound (SMILES): CCCN=C1C(=O)C2=C(C(O)=C1C)N1CC3NC3[C@@]1(OC)C2COC(N)=O
InChIKey: ZXNXZTQDXAZLPO-UZCGSTIGSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 376.41, ALogP 0.23, HBA 8, HBD 3, PSA 136.39, QED 0.46
Compound (SMILES): O=C(CSc1ncnc2scc(-c3ccccc3)c12)NCc1ccc2c(c1)OCO2
InChIKey: KSDNIBSHZFGIDO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.53, ALogP 4.5, HBA 7, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)cc1
InChIKey: YTEVXBXIIDIIPA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.38, ALogP 3.81, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): Cc1ccc(OCc2ccc(C(=O)N3CCOCC3)cc2)cc1C
InChIKey: LTZBWRICPWOFSY-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 325.41, ALogP 3.35, HBA 3, HBD 0, PSA 38.77, QED 0.87
Compound (SMILES): O=C(c1ccccc1)c1cc2ccccc2o1
InChIKey: DZRJNLPOTUVETG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 222.24, ALogP 3.66, HBA 2, HBD 0, PSA 30.21, QED 0.62
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)cc1)c1cc2ccccc2o1
InChIKey: YCICUVSAPNUXBH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 306.37, ALogP 4.29, HBA 3, HBD 1, PSA 45.48, QED 0.79
Compound (SMILES): Cc1nc2ccccc2n1-c1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIKey: BMDVTUWUNUBQKA-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 344.3, ALogP 4.4, HBA 5, HBD 0, PSA 56.74, QED 0.54
Compound (SMILES): CN1C(=O)/C(=C\N2CCc3ccccc32)C(=O)NC1=S
InChIKey: LNLLWFFXFPKOOV-NTMALXAHSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 287.34, ALogP 0.81, HBA 4, HBD 1, PSA 52.65, QED 0.47
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1
InChIKey: XHEPTZZZFBOOGH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.39, ALogP 2.88, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CC(NC(=O)NC1CCCCC1)C(c1cccs1)N1CCN(c2ccccc2)CC1
InChIKey: NMEGQXPTZNDYOB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.63, ALogP 4.63, HBA 4, HBD 2, PSA 47.61, QED 0.71
Compound (SMILES): CCN1C(=O)C(=NNc2cccc(S(=O)(=O)N(CC)CC)c2)C(=O)N(CC)C1=S
InChIKey: OLSGCZAIHVHMJV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 439.56, ALogP 1.48, HBA 7, HBD 1, PSA 102.39, QED 0.49
Compound (SMILES): COc1ccc(N2CCN(CC(O)COc3ccccc3[N+](=O)[O-])CC2)cc1.Cl
InChIKey: BQPBMWDDDJIIEP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (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 = 9489 nM (pChEMBL 5.019999980926514)
Descriptors: MW 387.44, ALogP 2.17, HBA 7, HBD 1, PSA 88.31, QED 0.55
Compound (SMILES): Cc1cccc(-n2cc(CN3CCCN(C=O)CC3)c(-c3cccc(F)c3)n2)c1
InChIKey: KZXGJMWXXBWIAH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.48, ALogP 3.65, HBA 4, HBD 0, PSA 41.37, QED 0.62
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)cc1
InChIKey: XWHWBTQJSCDVMA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.38, ALogP 4.96, HBA 6, HBD 1, PSA 90.18, QED 0.39
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CC(C)CC(C)C3)c3ccccc3n2)o1
InChIKey: ZNYBBKBNQBRYLY-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 348.45, ALogP 4.92, HBA 3, HBD 0, PSA 46.34, QED 0.66
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC1CC2CCC1C2
InChIKey: IUTLHHLKABEKQO-FNORWQNLSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 286.33, ALogP 2.91, HBA 3, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIKey: AZSPGBSZEXCRDJ-INCRNZDESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.36, ALogP 4.17, HBA 5, HBD 0, PSA 88.95, QED 0.47
Compound (SMILES): COc1ccc(/C=C/c2ccccc2)cc1[C@H]1[C@@H]2C=CCC[C@@]2(C)C(=O)N1Cc1ccccc1
InChIKey: AKPXMNGPDDQCPF-JGXSTHQHSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 449.59, ALogP 6.92, HBA 2, HBD 0, PSA 29.54, QED 0.3
Compound (SMILES): Cc1ccccc1/C=C1\OC(=O)c2ccccc21
InChIKey: TUFDVWFQGACALX-GDNBJRDFSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 236.27, ALogP 3.66, HBA 2, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): COc1cccc(-c2nnc(-c3ccccc3[N+](=O)[O-])o2)c1
InChIKey: WOAJNSQSBDMZEM-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.27, ALogP 3.32, HBA 6, HBD 0, PSA 91.29, QED 0.54
Compound (SMILES): COc1ccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCCC4)cc1
InChIKey: JYSDSIDQWLNPDR-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 420.51, ALogP 3.63, HBA 7, HBD 0, PSA 61.12, QED 0.64
Compound (SMILES): c1cc(Nc2cccc3nccnc23)c2nccnc2c1
InChIKey: MKQHDMUULHTBSD-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 273.3, ALogP 3.32, HBA 5, HBD 1, PSA 63.59, QED 0.61
Compound (SMILES): CCC(=O)Nc1cccc(-n2nnnc2SCC(=O)c2ccc(C)c(C)c2)c1
InChIKey: HARPHMZKAHBTIS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.49, ALogP 3.6, HBA 7, HBD 1, PSA 89.77, QED 0.49
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(Cl)cc1Cl
InChIKey: BYVWRUPWZYBGOZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.2, ALogP 2.91, HBA 5, HBD 1, PSA 83.41, QED 0.67
Compound (SMILES): O=C(COC(=O)c1c(F)cccc1F)Nc1ccc2[nH]c(O)nc2c1
InChIKey: DFAVZJUEYDUALH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.28, ALogP 2.34, HBA 5, HBD 3, PSA 104.31, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)c(C)c1
InChIKey: INZOSWYWSFMVLC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.38, ALogP 3.76, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): COc1ccccc1OCCN1CSC(=S)N(C)C1
InChIKey: OEXXRKSNZNGLHY-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 12175 nM (pChEMBL 4.920000076293945)
Descriptors: MW 298.43, ALogP 2.25, HBA 5, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): C=CCN(CC=C)CCCOc1ccc(C)cc1OC.O=C(O)C(=O)O
InChIKey: FZFMNZKFVIPVLA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 275.39, ALogP 3.45, HBA 3, HBD 0, PSA 21.7, QED 0.48
Compound (SMILES): COc1ccc(OC)c(/C=C2/Sc3ccccc3C2=O)c1
InChIKey: KMVGJYZITLCUSP-MHWRWJLKSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.36, ALogP 4.03, HBA 4, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): Cc1ccc(-n2c3c(cc(C(=O)NCCCN4CCOCC4)c2=O)C(=O)CC(C)(C)C3)cc1
InChIKey: BIHFUOLREKBUEB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.57, ALogP 2.75, HBA 6, HBD 1, PSA 80.64, QED 0.68
Compound (SMILES): COc1ccc(OC)c2sc(NC(=O)CCSc3ccccc3)nc12
InChIKey: HYDDZWIOIGHNIV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.49, ALogP 4.43, HBA 6, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OC(C)C)cc1
InChIKey: PBWXEARLSDEMHR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.47, ALogP 0.85, HBA 6, HBD 2, PSA 96.97, QED 0.57
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)cc1
InChIKey: ULCSNUROIAXSPI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.84, ALogP 3.17, HBA 6, HBD 1, PSA 71.75, QED 0.77
Compound (SMILES): CCc1ccc(-c2cn(C3CCCCC3)c(S)n2)cc1
InChIKey: KRFFJZRJIICYEP-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 286.44, ALogP 4.91, HBA 3, HBD 1, PSA 17.82, QED 0.79
Compound (SMILES): Cc1cc(C)nc(Nc2n[nH]c(-c3ccccc3Br)n2)n1
InChIKey: WCQDZPAUTWNXRU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.2, ALogP 3.38, HBA 5, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): Cn1cc(C(=O)N2CCC3(CC2)OCCO3)c2c3ccccc3n(C)c2c1=O
InChIKey: WNOGKGIPTLYHBB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.43, ALogP 2.01, HBA 6, HBD 0, PSA 65.7, QED 0.65
Compound (SMILES): Cc1n[nH]c(-c2ccc(OCc3cnn(-c4ccccc4)c3)c(C)c2O)c1Oc1ccccc1
InChIKey: OLDOPIUASGGWJD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 452.51, ALogP 5.96, HBA 6, HBD 2, PSA 85.19, QED 0.32
Compound (SMILES): CC(C)COc1ccc(-c2cc(C(=O)NN)[nH]n2)cc1
InChIKey: CVQOAPHKFXRXIH-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 274.32, ALogP 1.72, HBA 4, HBD 3, PSA 93.03, QED 0.44
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1OC
InChIKey: PFINZLDAEJAZAZ-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 336.35, ALogP 3.24, HBA 7, HBD 1, PSA 93.2, QED 0.74
Compound (SMILES): Cc1nn(CCC(=O)NN=C(S)Nc2ccc(F)cc2)c(C)c1Br
InChIKey: HKRIRQZBPUMRDO-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 414.3, ALogP 3.22, HBA 4, HBD 3, PSA 71.31, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc(C(C)Oc3ccc(-c4ccccc4)c(F)c3)n2)cc1
InChIKey: JHUQYFDTVJOVGM-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 452.51, ALogP 5.07, HBA 6, HBD 0, PSA 70.42, QED 0.39
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: HSKMWGCLXVVBST-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 446.98, ALogP 3.84, HBA 7, HBD 1, PSA 77.1, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCn2nnc3ccccc3c2=O)C(C)C)cc1
InChIKey: ZXYMHQUTGZUOEX-SFHVURJKSA-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 430.49, ALogP 1.6, HBA 8, HBD 1, PSA 120.25, QED 0.57
Compound (SMILES): CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(O)cc2)sc(C(=O)N(C)C)c1C
InChIKey: GULOKEONKKIFCL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.47, ALogP 2.44, HBA 8, HBD 2, PSA 122.24, QED 0.64
Compound (SMILES): CN(C)c1cc[n+](/C(C([S-])=NCc2ccco2)=C(/O)c2ccc(Cl)cc2)cc1
InChIKey: PDNXZPAAYCFCPQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 413.93, ALogP 4.32, HBA 5, HBD 1, PSA 52.85, QED 0.21
Compound (SMILES): CCCCCCCNC(=O)c1ccc(N2CCC3(CC2)OCCO3)c([N+](=O)[O-])c1
InChIKey: DYPVSPFEZVHKNK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 3.64, HBA 6, HBD 1, PSA 93.94, QED 0.38
Compound (SMILES): CCc1cc2c(=O)n(-c3ccc(C)cc3)cnc2s1
InChIKey: PUISCQGRWDCBNR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.36, ALogP 3.32, HBA 4, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: ACEQBHFVHBMCFK-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 397.19, ALogP 2.79, HBA 7, HBD 1, PSA 108.52, QED 0.63
Compound (SMILES): COc1cc(C2NC(=O)NC(C)=C2C(C)=O)ccc1O
InChIKey: NEOJZLOWWQGSAD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 276.29, ALogP 1.62, HBA 4, HBD 3, PSA 87.66, QED 0.78
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ccc(F)cc2Br)c1
InChIKey: DJFQYISPLZSTEF-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 459.34, ALogP 3.64, HBA 4, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2cccc(C)c2)cc1
InChIKey: CDCXMGYOUSISGK-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.39, ALogP 2.26, HBA 4, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): Cc1ccc(NN2C(=O)C=C(c3ccccc3)C2=O)cc1
InChIKey: WAJHSSMCJJXXER-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 278.31, ALogP 2.77, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C/NNC(=O)c1ccncc1
InChIKey: WJGRSDARLVNQGH-NTCAYCPXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 379.38, ALogP 0.52, HBA 6, HBD 3, PSA 120.5, QED 0.38
Compound (SMILES): COc1ccc(C(=N)NOC(=O)CSc2ccc(C)cc2)cc1OC
InChIKey: MKFQMMJNTOFTCX-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 360.44, ALogP 3.18, HBA 6, HBD 2, PSA 80.64, QED 0.36
Compound (SMILES): CN1C(=O)C(=C2CCCCCC2)SC1=S
InChIKey: RDGHECXJZKGVOA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.38, ALogP 3.08, HBA 3, HBD 0, PSA 20.31, QED 0.37
Compound (SMILES): CCNc1nc(-c2cc(C)n(Cc3ccco3)c2C)cs1
InChIKey: GINFUDBXTPVGLA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 301.42, ALogP 4.3, HBA 5, HBD 1, PSA 42.99, QED 0.76
Compound (SMILES): COCCC(=O)N(Cc1ccc2c(c1)OCO2)C(C(=O)NC1CCCCC1)c1ccncc1
InChIKey: ZFYXOZDEQFULRO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 453.54, ALogP 3.37, HBA 6, HBD 1, PSA 89.99, QED 0.63
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1C[S+]([O-])CC(=O)NCc1cccs1
InChIKey: KIJDHHHUYGJFAW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.48, ALogP 3.42, HBA 5, HBD 1, PSA 78.19, QED 0.63
Compound (SMILES): CCOC(=O)CN1NC2(CCCC(C)C2)N=C1S
InChIKey: IFZXYOHHFOSZLW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 271.39, ALogP 1.56, HBA 5, HBD 2, PSA 53.93, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCCCO2)c1ccccc1O
InChIKey: CZBXCNIZJYDXHG-SOFGYWHQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.32, ALogP 3.45, HBA 4, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)c2ccoc2C)cc1
InChIKey: KXUCLYHTALQXGI-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 287.32, ALogP 3.41, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): COc1ccc(CCC(=O)OCC(=O)c2ccc(C)cc2)cc1
InChIKey: YYWZIXGHTWUEAX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.37, ALogP 3.36, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): Cc1ccnc(-n2c(C)cc(C=C3C(=O)N(C)C(=S)N(C)C3=O)c2C)c1
InChIKey: FVVUNLVOBZRUOJ-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 368.46, ALogP 2.4, HBA 5, HBD 0, PSA 58.44, QED 0.46
Compound (SMILES): O=c1nc2sc3ccccc3n2c(=O)n1-c1ccc(Cl)cc1
InChIKey: VSCAHUFEOQIMGP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 329.77, ALogP 2.71, HBA 6, HBD 0, PSA 56.37, QED 0.54
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(C(=O)OCC)c1C
InChIKey: IJCKQYGAOPQCEG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 489.58, ALogP 4.11, HBA 10, HBD 1, PSA 120.62, QED 0.33
Compound (SMILES): Brc1ccc(-c2ccc(CNCc3ccccn3)o2)cc1.Cl
InChIKey: IUZAYJDFHJDYKG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 343.22, ALogP 4.39, HBA 3, HBD 1, PSA 38.06, QED 0.75
Compound (SMILES): CCCCn1c(S)nnc1-c1csc2ccccc12
InChIKey: LGJBLDKSZRZVQD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.43, ALogP 4.25, HBA 5, HBD 1, PSA 30.71, QED 0.73
Compound (SMILES): CN(Cc1ccccc1)Cc1ccccc1F.O=C(O)C(=O)O
InChIKey: PMDNOTINRWYVHZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 229.3, ALogP 3.46, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)c1
InChIKey: ZXOWYCCNZVWSHB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.44, ALogP 4.11, HBA 4, HBD 1, PSA 63.47, QED 0.59
Compound (SMILES): O=C(NN=Cc1sc(=O)[n-]c1-[n+]1ccc(-c2ccncc2)cc1)c1ccccc1O
InChIKey: ZNJOQZKBNQBJLS-UHFFFAOYSA-O
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 11899 nM (pChEMBL 4.920000076293945)
Descriptors: MW 417.45, ALogP 1.87, HBA 6, HBD 2, PSA 109.63, QED 0.29
Compound (SMILES): Cc1cccc(OCCNC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)c1
InChIKey: AOJRLYOUAGXQNN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 460.41, ALogP 5.52, HBA 5, HBD 1, PSA 90.7, QED 0.27
Compound (SMILES): COc1cccc(NC(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)c1
InChIKey: GTHMKPJXNPBUQD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.38, ALogP 2.12, HBA 5, HBD 2, PSA 93.19, QED 0.71
Compound (SMILES): Cc1cccc(-c2nnc(SCCOc3ccc4c(C)cc(=O)oc4c3)o2)c1
InChIKey: VBVGKWLNEXFDDC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 394.45, ALogP 4.63, HBA 7, HBD 0, PSA 78.36, QED 0.27
Compound (SMILES): CN(C)c1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1
InChIKey: LWVUAWHWEMYMOW-QINSGFPZSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 315.44, ALogP 3.21, HBA 4, HBD 0, PSA 35.91, QED 0.79
Compound (SMILES): Cc1cc2n(c1)CCn1c(C)ccc1-2
InChIKey: QLIHBRGJBGRMPH-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 186.26, ALogP 2.59, HBA 2, HBD 0, PSA 9.86, QED 0.6
Compound (SMILES): CCCN(CCC)CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: FHVWFSSNSXOXNC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.51, ALogP 2.88, HBA 5, HBD 1, PSA 59.27, QED 0.65
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(NC(=O)C(C)Oc3ccccc3)ccc2C)c(C)c1
InChIKey: MLPIZABXQXCIMW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.55, ALogP 4.82, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(COC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)o1
InChIKey: MSNOLCKQZRSGKA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.41, ALogP 4.53, HBA 8, HBD 0, PSA 104.66, QED 0.4
Compound (SMILES): COCC(=O)c1[nH]c2ccccc2c1C
InChIKey: SQAVRXHTSRPTBG-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 203.24, ALogP 2.31, HBA 2, HBD 1, PSA 42.09, QED 0.78
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1c1ccc(OCC(O)Cn2nnc3ccccc32)cc1
InChIKey: QJIPYNXWAJDKAR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 418.45, ALogP 2.33, HBA 7, HBD 1, PSA 97.55, QED 0.49
Compound (SMILES): CCOC(=O)/C(C#N)=C\c1ccc(OCC(=O)Nc2ccc(C)cc2C)c(OC)c1
InChIKey: CUTUECHMSUWIPQ-WQRHYEAKSA-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 408.45, ALogP 3.8, HBA 6, HBD 1, PSA 97.65, QED 0.41
Compound (SMILES): CCCCCc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc([N+](=O)[O-])cc1)CC(C)(C)OC3
InChIKey: YAKIUGZFQXVHDD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 470.55, ALogP 4.33, HBA 8, HBD 1, PSA 116.36, QED 0.31
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)sc(C)c1C
InChIKey: STAYIHPHUMKIAA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 497.6, ALogP 4.57, HBA 10, HBD 1, PSA 112.14, QED 0.26
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C
InChIKey: LYCSQYGDKXPKPY-AWEZNQCLSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.56, ALogP 3.15, HBA 7, HBD 4, PSA 151.51, QED 0.44
Compound (SMILES): COc1cc(Sc2ccc(C)cc2)c(OC)cc1N.Cl
InChIKey: PNHMLWOAHKYTNQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 275.37, ALogP 3.75, HBA 4, HBD 1, PSA 44.48, QED 0.86