lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(-c2cccs2)n1)C(C)C.O=CO.O=CO
InChIKey: PKOCPDBUKSJDQO-LKGNKULLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.66, ALogP 2.23, HBA 7, HBD 3, PSA 103.43, QED 0.51
Compound (SMILES): CCCNC(=O)c1cc(-c2ccc(OC)cc2)on1
InChIKey: VXNRQYFVXSPHOU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 260.29, ALogP 2.49, HBA 4, HBD 1, PSA 64.36, QED 0.9
Compound (SMILES): Cc1cc(C)c(OCC(O)CNC(C)(C)C)c(C)c1.Cl
InChIKey: YINHRWADKCVXOR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.4, ALogP 2.74, HBA 3, HBD 2, PSA 41.49, QED 0.86
Compound (SMILES): COc1cc(NC(=O)C2CCCO2)c(OC)cc1NC(=O)c1ccccc1
InChIKey: SBVVWYIMUATEIW-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 370.41, ALogP 3.07, HBA 5, HBD 2, PSA 85.89, QED 0.82
Compound (SMILES): Cc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)o1
InChIKey: FCGSOQIOQCHULK-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 467.59, ALogP 3.37, HBA 5, HBD 0, PSA 74.07, QED 0.53
Compound (SMILES): COc1ccc2cc(C3CC(c4ccco4)=NN3S(C)(=O)=O)c(Cl)nc2c1
InChIKey: SBMFZGVGFJLMJF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.86, ALogP 3.6, HBA 6, HBD 0, PSA 85, QED 0.62
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1cccc2nonc12
InChIKey: RKVXJINENWXSTI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.32, ALogP 1.7, HBA 5, HBD 1, PSA 85.09, QED 0.79
Compound (SMILES): O=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2)N1CCOCC1
InChIKey: KGIUNCWWXTYMPR-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 464.97, ALogP 5.12, HBA 4, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): CCCCCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)OCC)CCC3)cc1OC
InChIKey: BAZQUXMJFOJRPA-WYMLVPIESA-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 457.59, ALogP 5.64, HBA 6, HBD 1, PSA 73.86, QED 0.27
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)NCCN3CCOCC3)cc12
InChIKey: AITKNUAVRFKATC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.48, ALogP 2.46, HBA 6, HBD 1, PSA 59.39, QED 0.75
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIKey: MWEDWXZDTKDLFI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.24, ALogP 3.05, HBA 3, HBD 1, PSA 72.24, QED 0.7
Compound (SMILES): CNC(=O)COC(=O)/C=C/c1ccco1
InChIKey: HQMIMNHTPVKWLF-SNAWJCMRSA-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 209.2, ALogP 0.58, HBA 4, HBD 1, PSA 68.54, QED 0.58
Compound (SMILES): N#Cc1c2c(c(Nc3ccccc3)n3c1nc1ccccc13)CCC2
InChIKey: RBWAKOAIEBEJDV-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 324.39, ALogP 4.59, HBA 4, HBD 1, PSA 53.12, QED 0.59
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CC(=O)OC)c21
InChIKey: XJVHXUNHGLPMHT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.26, ALogP 1.69, HBA 5, HBD 0, PSA 80.75, QED 0.73
Compound (SMILES): CCOc1cc(C)c(S(=O)(=O)Nc2ccc3c[nH]nc3c2)cc1C
InChIKey: CBRXZXKNYLAJTP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.42, ALogP 3.38, HBA 4, HBD 2, PSA 84.08, QED 0.74
Compound (SMILES): CCN(CC)C1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: VQXHXCBYFGPRMT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.91, ALogP 3.27, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CSc1ccccc1NC(=O)C1CCN(S(C)(=O)=O)CC1
InChIKey: ZOCUBUURVFNNKD-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 328.46, ALogP 2.02, HBA 4, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): Nc1nonc1C(=O)NCC1CCCO1
InChIKey: FPTXRECMKNGIGH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 14929.56 nM (pChEMBL 4.829999923706055)
Descriptors: MW 212.21, ALogP -0.44, HBA 6, HBD 2, PSA 103.27, QED 0.7
Compound (SMILES): COc1cccc(CNC(=O)CCC(=O)N2Cc3cccc(OC)c3Oc3ncccc32)c1OC
InChIKey: NNTRNLSOYMATQL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.52, ALogP 3.84, HBA 7, HBD 1, PSA 99.22, QED 0.53
Compound (SMILES): Fc1ccc(CCN=C(S)Nc2ccc(F)c(Cl)c2)cc1
InChIKey: ZDTKCTUGJHVDLJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.8, ALogP 4.56, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): CCc1ccc(CN(C)C(=O)c2cc(COc3ccc(OC)cc3Cl)on2)nc1
InChIKey: RQHVZANCSZELIO-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 415.88, ALogP 4.15, HBA 6, HBD 0, PSA 77.69, QED 0.55
Compound (SMILES): Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(=O)C3CCC3)CC2)c1
InChIKey: ZERBAIBXEAQPPT-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 509.67, ALogP 3.79, HBA 4, HBD 1, PSA 86.79, QED 0.64
Compound (SMILES): COc1ccccc1C1C=C(c2ccc(F)cc2)Nc2nc(-c3ccc(Cl)cc3)nn21
InChIKey: BFMIZRKVKNDFSX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.89, ALogP 5.8, HBA 5, HBD 1, PSA 51.97, QED 0.44
Compound (SMILES): CCOc1ccc2[nH]c(SCC)nc2c1.Cl
InChIKey: CDKXGFXNRMGHNY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 222.31, ALogP 3.07, HBA 3, HBD 1, PSA 37.91, QED 0.81
Compound (SMILES): Cn1c(=O)c2c(nc(SCC(=O)c3cccs3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIKey: LDAMUYGSAJJUBT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.51, ALogP 2.66, HBA 9, HBD 0, PSA 78.89, QED 0.34
Compound (SMILES): O=C(O)CCNS(=O)(=O)c1ccccc1
InChIKey: IRSJDWBJMSUIBW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 229.26, ALogP 0.44, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)N2CCCCC2)cc1OC
InChIKey: GWCPOHKULPAWSH-VQHVLOKHSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 334.44, ALogP 2.6, HBA 4, HBD 1, PSA 50.8, QED 0.68
Compound (SMILES): COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)c1
InChIKey: XHMVHHQJKIBIQD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 482.57, ALogP 3.04, HBA 9, HBD 1, PSA 111.47, QED 0.49
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccc(C)o1
InChIKey: RISFOFCLKFTHBV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.49, ALogP 3.57, HBA 6, HBD 1, PSA 73.99, QED 0.7
Compound (SMILES): COC(=O)c1ccc(-c2nc3ccc(C)cc3o2)cc1
InChIKey: QHFPLQJQGDKMSF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 267.28, ALogP 3.59, HBA 4, HBD 0, PSA 52.33, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)CCn2cnc3ccccc3c2=O)c(C)c1
InChIKey: DOZVAQJYYVLSAL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 321.38, ALogP 3.04, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=NC2CC2)cc1
InChIKey: LKZHBUZAWUGNOM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.37, ALogP 1.19, HBA 3, HBD 3, PSA 84.55, QED 0.44
Compound (SMILES): COc1ccc2c(=O)n(C3CCCC3)sc2c1
InChIKey: MIJKQVCRVCWHLA-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.33, ALogP 3.19, HBA 4, HBD 0, PSA 31.23, QED 0.82
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: PUSFXUZHCQDZJP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.55, ALogP 4.14, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)c(C)o1
InChIKey: RFURXZGPPHBLQS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.33, ALogP 1.65, HBA 5, HBD 0, PSA 62.47, QED 0.84
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1
InChIKey: YVGHHYMCMFMAQZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 391.45, ALogP 1.68, HBA 7, HBD 1, PSA 108.68, QED 0.59
Compound (SMILES): Cc1nc2c3ccccc3nc(O)n2n1
InChIKey: PDPQZGXLYBPJGK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 200.2, ALogP 1.29, HBA 5, HBD 1, PSA 63.31, QED 0.59
Compound (SMILES): COc1cc2c3c(c1)C(C)CC(C)(C)N3C(=O)C2=O
InChIKey: HFNRQHVXNSKOKA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 259.31, ALogP 2.51, HBA 3, HBD 0, PSA 46.61, QED 0.73
Compound (SMILES): CC(C)(C)n1cnc2cc(NCc3cccs3)ccc21
InChIKey: GZSJXRCQVHNQRL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.42, ALogP 4.46, HBA 4, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): Oc1ccc(NCc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: MYNKLGZVBMXIGU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.38, ALogP 4.58, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): CN(C)/C=C1/C=C(c2ccccc2)OC1=O
InChIKey: FUUCTFSVJSWKLR-LUAWRHEFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 215.25, ALogP 2.03, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CCc1ccccc1N1C(=O)c2cccc3c(N4CCOCC4)c([N+](=O)[O-])cc(c23)C1=O
InChIKey: VKOYSQJPCHQQTQ-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 431.45, ALogP 3.95, HBA 6, HBD 0, PSA 92.99, QED 0.35
Compound (SMILES): N#CC1=C(N)N=C(S)C(C(N)=O)C1c1ccc(Cl)cc1Cl
InChIKey: UZHSBSIQKNYBSL-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 341.22, ALogP 2.21, HBA 4, HBD 3, PSA 105.26, QED 0.72
Compound (SMILES): COc1cc(N)c(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: NYESKLOWXNLPID-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.41, ALogP 3.44, HBA 6, HBD 1, PSA 75.83, QED 0.68
Compound (SMILES): O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: ZBDUBPPJQMBWPQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.52, ALogP 4.16, HBA 5, HBD 2, PSA 91.4, QED 0.59
Compound (SMILES): O=C(CNCc1ccc(Cl)cc1)Nc1ccc(C(=O)N2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: GOXYHDPVIFTWMK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 399.92, ALogP 4.08, HBA 3, HBD 2, PSA 61.44, QED 0.77
Compound (SMILES): Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccco3)n2)cc1C
InChIKey: POKICEMLTVVMKV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.37, ALogP 3.53, HBA 8, HBD 3, PSA 132.14, QED 0.45
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2csnn2)C2CCCC2)o1
InChIKey: DZHUFRCWOCZCFV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.55, ALogP 4.01, HBA 6, HBD 1, PSA 88.33, QED 0.77
Compound (SMILES): CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(c4ncccn4)CC3)ccc21
InChIKey: QABNCUVVDORQHH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.52, ALogP 1.68, HBA 6, HBD 0, PSA 86.71, QED 0.76
Compound (SMILES): CN(C(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2)c1cccc(Cl)c1
InChIKey: UQJXNUULSKOIST-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 401.88, ALogP 3.3, HBA 5, HBD 0, PSA 72.27, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccccc3O)c3ccccc3n2)cc1OC
InChIKey: BORFWCAWZDSKHR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.43, ALogP 4.88, HBA 5, HBD 2, PSA 80.68, QED 0.47
Compound (SMILES): COc1ccccc1OCCn1c(=O)sc2ccccc21
InChIKey: QGLZFPCRHDLCIQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.37, ALogP 3.15, HBA 5, HBD 0, PSA 40.46, QED 0.73
Compound (SMILES): CC1=CCC(C(=O)O)C(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)C1
InChIKey: XQHIJENHNLBVQI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 394.47, ALogP 2.7, HBA 6, HBD 2, PSA 113.43, QED 0.77
Compound (SMILES): O=C(CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1)Nc1ccccc1
InChIKey: AUUVCUNDFOZPPU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 468.55, ALogP 3.7, HBA 9, HBD 1, PSA 103.41, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)c2cnn(-c3ccc(C)c(C)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIKey: GWLIWNSMMYWWEL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 502.66, ALogP 6.47, HBA 5, HBD 1, PSA 76.46, QED 0.44
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc(CSc2nc3ccncc3n2Cc2ccccc2C)cc1
InChIKey: SEUBFNNSYZYTIF-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 508.65, ALogP 6.02, HBA 6, HBD 1, PSA 69.04, QED 0.25
Compound (SMILES): COc1ccc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)cc1Cl
InChIKey: CRWKWBYNLHFIFG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 397.97, ALogP 3.62, HBA 4, HBD 1, PSA 36.97, QED 0.76
Compound (SMILES): O=C1c2c(O)cccc2C(C2OC(CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21
InChIKey: AFHJQYHRLPMKHU-GLLOUHNKSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.4, ALogP -0.89, HBA 9, HBD 7, PSA 167.91, QED 0.33
Compound (SMILES): COc1ccccc1C(=O)NNC(=S)NC(=O)c1cccs1
InChIKey: ZRSWLZKUIFDLKB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  6682.7 nM (pChEMBL 5.175000190734863)
Descriptors: MW 335.41, ALogP 1.71, HBA 5, HBD 3, PSA 79.46, QED 0.59
Compound (SMILES): OCCNCCCOc1cc(Cl)ccc1Cl
InChIKey: PKNBUHQTHMWAAT-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 264.15, ALogP 2.34, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): CCOC(=O)COc1ccc2c(C)cc(=O)oc2c1C(=O)c1ccccc1
InChIKey: KVQHFSODRHHPPL-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 366.37, ALogP 3.27, HBA 6, HBD 0, PSA 82.81, QED 0.38
Compound (SMILES): CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCc3ccc(Cl)cc3)c21
InChIKey: LHNMPPICQGEQSY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 457.78, ALogP 3.53, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): C=Cc1cccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1
InChIKey: MHIJVLORDYPGKD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.36, ALogP 4.43, HBA 3, HBD 2, PSA 71.34, QED 0.73
Compound (SMILES): CCCc1nc(SCC(=O)Nc2cc(Cl)ccc2OC)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: CEBHAADMOOWJFV-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 463.95, ALogP 2.37, HBA 9, HBD 1, PSA 108.11, QED 0.42
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1ccc(N2CCC(c3ccccc3)=N2)cc1
InChIKey: FAVJBWXFPPFFSH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.44, ALogP 3.1, HBA 5, HBD 2, PSA 83.03, QED 0.79
Compound (SMILES): O=C(O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO
InChIKey: IZSRJDGCGRAUAR-WISUUJSJSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 194.14, ALogP -3.28, HBA 6, HBD 5, PSA 135.29, QED 0.31
Compound (SMILES): CC(C)(C)c1cccc(C2(O)C(=O)c3ccccc3C2=O)c1O
InChIKey: URZMIGWRSLFRNK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.35, ALogP 2.96, HBA 4, HBD 2, PSA 74.6, QED 0.79
Compound (SMILES): NC(=O)C1CCN(c2cc(N3CCOCC3)ccc2[N+](=O)[O-])CC1
InChIKey: FRDKJMCFDIEXLF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.38, ALogP 1.13, HBA 6, HBD 1, PSA 101.94, QED 0.65
Compound (SMILES): Cn1c(=S)[nH]c2c(c1=O)C(C)(C)Cc1ccccc1-2
InChIKey: QESSEGSTHNDARV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 272.37, ALogP 2.94, HBA 3, HBD 1, PSA 37.79, QED 0.75
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIKey: QWNLTOLQTVCPIC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.4, ALogP 1.96, HBA 4, HBD 0, PSA 63.68, QED 0.8
Compound (SMILES): O=C1N=C(Nc2ccccn2)SC1Cc1ccccc1
InChIKey: UYUQMWJRRJSXEU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 283.36, ALogP 2.73, HBA 4, HBD 1, PSA 54.35, QED 0.94
Compound (SMILES): COc1ccc(C)cc1NC(=O)NNS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: NQNYKRCVAKVKKG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.44, ALogP 1.98, HBA 5, HBD 4, PSA 125.63, QED 0.56
Compound (SMILES): CCOc1ccc(C(C)=O)cc1CN1c2ccc(S(N)(=O)=O)cc2CC1C
InChIKey: JXBLFNMRBRGDGV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 388.49, ALogP 2.89, HBA 5, HBD 1, PSA 89.7, QED 0.77
Compound (SMILES): O=C(CSc1cccc[n+]1[O-])c1cc(Cl)ccc1Cl
InChIKey: HUIHHEDROAMPLV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.19, ALogP 3.6, HBA 3, HBD 0, PSA 44.01, QED 0.37
Compound (SMILES): O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: ZXVNTZUOMXSCTB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 439.54, ALogP 2.72, HBA 5, HBD 1, PSA 82.86, QED 0.61
Compound (SMILES): CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1ccccc1
InChIKey: DFSYAUPSAYVWNE-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 382.49, ALogP 4.09, HBA 6, HBD 1, PSA 80.64, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)CSCC(=O)O)c(C)c1
InChIKey: YNYRLYNQNUZPPQ-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 253.32, ALogP 2.06, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CC(=O)c1cccc(NC(=O)Cn2c(=O)c(CNc3ccc(C)cc3)cc3cc4c(cc32)OCCO4)c1
InChIKey: NGFBCIVHIXBWRC-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.55, ALogP 4.53, HBA 7, HBD 2, PSA 98.66, QED 0.36
Compound (SMILES): CCc1cc(=O)oc2c3c(cc(OCC(=O)NCCCn4ccnc4)c12)OC(C)(C)CC3
InChIKey: SQWWOLPKBDNQLV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 439.51, ALogP 3.24, HBA 7, HBD 1, PSA 95.59, QED 0.43
Compound (SMILES): Cc1cc(C)c(Cn2c(C(O)c3ccccc3)nc3ccccc32)c(C)c1
InChIKey: YONKCWKLFWGBNN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.47, ALogP 5.09, HBA 3, HBD 1, PSA 38.05, QED 0.55
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1nc2nc(C)cc(C)n2n1
InChIKey: SALFBALOLCUEDY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.41, ALogP 1.55, HBA 6, HBD 0, PSA 80.46, QED 0.81
Compound (SMILES): Cc1ccc2ncccc2c1N
InChIKey: KQIDQFHIEFDWPM-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 158.2, ALogP 2.13, HBA 2, HBD 1, PSA 38.91, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Cc3ccc(C)cc3)o2)cc1
InChIKey: BJVUMLSJBYDDKN-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 321.38, ALogP 4.44, HBA 3, HBD 1, PSA 51.47, QED 0.76
Compound (SMILES): COc1ccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)cc1
InChIKey: RMIGZJMTESUXJZ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 322.75, ALogP 1.35, HBA 5, HBD 0, PSA 59.08, QED 0.79
Compound (SMILES): CN1CCN(Cc2c(F)cccc2Cl)CC1
InChIKey: KJLGHEZXEDRBAJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 242.72, ALogP 2.23, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): N=C(NOC(=O)/C=C/c1ccc(Br)cc1)c1ccccn1
InChIKey: DOVLTFQWAQYCBL-RMKNXTFCSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.18, ALogP 2.93, HBA 4, HBD 2, PSA 75.07, QED 0.39
Compound (SMILES): COC(=O)c1ccc(CN2C(=O)NC3(CCCc4ccccc43)C2=O)o1
InChIKey: WVCYIBIQAFDULY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.36, ALogP 2.35, HBA 5, HBD 1, PSA 88.85, QED 0.68
Compound (SMILES): O=C1NC(c2ccc(Cl)cc2Cl)Oc2ccccc21
InChIKey: GBUZCVHBZZUJAZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.14, ALogP 3.81, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): Cc1nn2c(c1-c1ccccc1)N=C1CCCC(O)=C1C2c1cccnc1
InChIKey: DNXXODDPIMFDSZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 356.43, ALogP 4.93, HBA 5, HBD 1, PSA 63.3, QED 0.71