lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)o1
InChIKey: XAXDNIFLACMQKA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.47, ALogP 4.49, HBA 8, HBD 1, PSA 94.05, QED 0.48
Compound (SMILES): CCC(=O)NC(=S)Nc1ccccc1C(=O)OC
InChIKey: FTTRSCJYVWNKOU-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 266.32, ALogP 1.7, HBA 4, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): Cn1c(S)nnc1Cc1cccs1
InChIKey: YETVNCCVPUJBQA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 211.31, ALogP 1.76, HBA 5, HBD 1, PSA 30.71, QED 0.77
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)o1)c1ccccc1
InChIKey: LTQOBSXMGJZRCC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.31, ALogP 3.3, HBA 6, HBD 0, PSA 69.13, QED 0.53
Compound (SMILES): C=C(Br)CN1CCN(CC(=C)Br)CC1
InChIKey: JHMSPOLNLUCQQG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Antagonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.06, ALogP 2.42, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): Cn1c(NCc2ccccc2)cc(=O)n(C)c1=O
InChIKey: IASNJHQWQYIVJS-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 245.28, ALogP 0.7, HBA 5, HBD 1, PSA 56.03, QED 0.87
Compound (SMILES): CCC1=Nc2cc(C(=O)NCC(C)c3ccccc3)ccc2Sc2ccc(C)cc21
InChIKey: JPEZJNQKULHEGA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.57, ALogP 6.52, HBA 3, HBD 1, PSA 41.46, QED 0.52
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)c2ccc(Br)cc2)c1C
InChIKey: XDPDTQDQKRIPKT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.3, ALogP 2.73, HBA 6, HBD 2, PSA 114.56, QED 0.46
Compound (SMILES): CC12CCC(C(=O)NCc3ccccc3)(OC1=O)C2(C)C
InChIKey: SMYNVIGGLFMVPF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 287.36, ALogP 2.42, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): COc1ccc(C(=O)NNC(=O)c2cnccn2)cc1[N+](=O)[O-]
InChIKey: UKXHVZXUEMSSKH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 317.26, ALogP 0.47, HBA 7, HBD 2, PSA 136.35, QED 0.62
Compound (SMILES): O=C1NC(=S)N(Cc2ccc(F)cc2)C(=O)/C1=C/NNC(=O)c1ccncc1
InChIKey: VDGKWSRDZOGZOF-NTEUORMPSA-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 399.41, ALogP 0.78, HBA 6, HBD 3, PSA 103.43, QED 0.3
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1ccc(Cl)cc1Cl
InChIKey: PVMDJOVYGCDIPX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.23, ALogP 4.85, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): Cc1ccc2oc(=O)c(-c3nc(-c4cccs4)no3)cc2c1
InChIKey: SSMFNPNJUIKRCA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 310.33, ALogP 3.88, HBA 6, HBD 0, PSA 69.13, QED 0.53
Compound (SMILES): CCOc1ccc(CNS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)cc1
InChIKey: HNOJMGHZDXKYQL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.45, ALogP 3.53, HBA 5, HBD 1, PSA 81.43, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c(Cl)c1
InChIKey: KBRBGBUHCKJAQG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.79, ALogP 2.94, HBA 4, HBD 1, PSA 74.89, QED 0.94
Compound (SMILES): CCN(CC)C(=O)c1ccc(NC(=O)CSc2nnnn2-c2cc(OC)ccc2OC)cc1
InChIKey: AFQOFXNNFDTXHC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 470.56, ALogP 2.89, HBA 9, HBD 1, PSA 111.47, QED 0.45
Compound (SMILES): Cc1cc(N2CCCCC2)nc(SCc2ccc(C#N)cc2)n1
InChIKey: WHCIWFQWSPSZSV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.45, ALogP 3.94, HBA 5, HBD 0, PSA 52.81, QED 0.63
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1c1ccccn1
InChIKey: RPXAHSBAMDTATP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.28, ALogP 3.04, HBA 3, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): Cc1cc(CNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)nn1C
InChIKey: RGDQLGHQGMQCEI-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 378.41, ALogP 3.53, HBA 5, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: LJDYIKXLKMYDDG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.32, ALogP 3.03, HBA 4, HBD 2, PSA 80.42, QED 0.57
Compound (SMILES): COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIKey: ISFIDTWBZLQQQJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 460.55, ALogP 2.57, HBA 6, HBD 1, PSA 94.17, QED 0.71
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)C2c2ccccc2OC)cc1
InChIKey: GSRVXHZORCPCAJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.45, ALogP 4.17, HBA 7, HBD 1, PSA 102.1, QED 0.56
Compound (SMILES): COc1ccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1OC
InChIKey: JGVVWQOHOMPFSV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.55, ALogP 3.4, HBA 5, HBD 0, PSA 45.25, QED 0.69
Compound (SMILES): CCN1CCN(C(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)CC1.O=C(O)C(=O)O
InChIKey: PSZQIHCJGVJKNA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.49, ALogP 1.45, HBA 6, HBD 1, PSA 62.51, QED 0.86
Compound (SMILES): COC(=O)c1ccccc1N=C(S)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2nc1O
InChIKey: QRNKONKNNMWFQN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 515.59, ALogP 5.38, HBA 7, HBD 2, PSA 93.48, QED 0.15
Compound (SMILES): O=C(CC1(O)C(=O)N(C/C=C/c2ccccc2)c2ccccc21)c1ccccn1
InChIKey: IVCZCDMLHJBZKC-DHZHZOJOSA-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 384.44, ALogP 3.6, HBA 4, HBD 1, PSA 70.5, QED 0.66
Compound (SMILES): O=C(NCc1ccco1)[C@@H]1CSC2c3ccccc3C(=O)N21
InChIKey: QHENUKIWYFERAK-KNVGNIICSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.37, ALogP 2.17, HBA 4, HBD 1, PSA 62.55, QED 0.94
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1ccc(NC(=O)c2ccc(OC)cc2)cc1
InChIKey: AUQVHDVPCBLJQJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.47, ALogP 4.61, HBA 3, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): O=C(COc1ccccc1F)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIKey: QBZJWPKDPHNWGB-XNTDXEJSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.46, ALogP 2.35, HBA 4, HBD 0, PSA 66.92, QED 0.74
Compound (SMILES): COc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)c(C)cc1[N+](=O)[O-]
InChIKey: QMUFPPJYTCDJPR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 519.58, ALogP 3.37, HBA 8, HBD 1, PSA 145.15, QED 0.32
Compound (SMILES): COc1ccc2c(c1O)Cc1ccccc1C2=O
InChIKey: QRVPTSZEZWROEV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 240.26, ALogP 2.54, HBA 3, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): Cc1oc(C(C)(C)C)cc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: MTXYNEYOKLRFQJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.57, ALogP 5.43, HBA 3, HBD 0, PSA 36.69, QED 0.57
Compound (SMILES): Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc(=O)c2c1
InChIKey: MSWVLJZVHOGYTI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 440.52, ALogP 3.84, HBA 5, HBD 1, PSA 96.69, QED 0.66
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccoc1C
InChIKey: PXXUPSHSWYUKHL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 245.28, ALogP 3.24, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCN(Cc2ccccc2F)C1
InChIKey: SAJVKPXYRVNAFJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.82, ALogP 4.18, HBA 2, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)c1
InChIKey: QVJLTTHCXQIWLI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.44, ALogP 4.33, HBA 6, HBD 1, PSA 64.86, QED 0.56
Compound (SMILES): CC(CCn1cccn1)NC(=O)CCc1nnc(C2CCCCC2)o1
InChIKey: ARBRJDRRZJPSTJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.45, ALogP 2.84, HBA 6, HBD 1, PSA 85.84, QED 0.79
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2c3cc(OC)c(OC)cc3C(=O)N3CCc4ccccc4C23)CC1
InChIKey: IUBBGDHNTRKBEP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 493.56, ALogP 2.84, HBA 6, HBD 0, PSA 88.62, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)CSc2ncc3ccccn23)cc1
InChIKey: OASRABFRIFANFK-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 297.38, ALogP 3.37, HBA 4, HBD 1, PSA 46.4, QED 0.75
Compound (SMILES): O=C(Nc1cccnc1)c1cc(-c2ccc(Cl)cc2Cl)on1
InChIKey: VAICQDPUQLXITQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 334.16, ALogP 4.3, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): Fc1cccc(F)c1-n1c(CN2CCCCC2)csc1=S
InChIKey: AVZBEZWBPRBHQV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.44, ALogP 4.53, HBA 4, HBD 0, PSA 8.17, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(O)c3ccccc23)cc1
InChIKey: QNGPKBTZYMVTCH-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  30820 nM (pChEMBL 4.511000156402588)
Descriptors: MW 293.32, ALogP 3.81, HBA 3, HBD 2, PSA 58.56, QED 0.72
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2N)c1-c1cccc2ccccc12
InChIKey: KLOLGHXYZXYLLA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 350.34, ALogP 2.23, HBA 9, HBD 1, PSA 121.95, QED 0.56
Compound (SMILES): COC(=O)c1sccc1-c1ccc(C(=O)Nc2cccc(Cl)c2)o1
InChIKey: GUODPKRYIGVYGO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.81, ALogP 4.7, HBA 5, HBD 1, PSA 68.54, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2C)n(C)c1=O
InChIKey: DBUTWVGFZXXEMP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.34, ALogP 0.31, HBA 9, HBD 1, PSA 92.31, QED 0.74
Compound (SMILES): CCOC(=O)Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-]
InChIKey: DDCMMHFKQIPWRB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 244.16, ALogP 0.26, HBA 8, HBD 0, PSA 130.4, QED 0.41
Compound (SMILES): CCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: FMZYZGNBSCKVMO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.45, ALogP 4.13, HBA 6, HBD 2, PSA 127.64, QED 0.37
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)c2cccc(Cn3cc(C(F)(F)F)ccc3=O)c2)cc1
InChIKey: PWOGOWBCRZQGLR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.4, ALogP 3.91, HBA 5, HBD 2, PSA 84.18, QED 0.37
Compound (SMILES): CCc1ccc(NC(=O)Nc2ccsc2C(=O)OC)cc1
InChIKey: PISFGKBDZWQQFD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.37, ALogP 3.74, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): Nc1nc2sc3c(c2cc1C(=O)N1CCOCC1)CCCC3
InChIKey: YKFHNXSNIOSLPQ-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 317.41, ALogP 2.23, HBA 5, HBD 1, PSA 68.45, QED 0.88
Compound (SMILES): COC(=O)c1ccc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)cc1
InChIKey: AAFPEBOTHTYVHR-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 403.48, ALogP 4.08, HBA 5, HBD 1, PSA 73.22, QED 0.67
Compound (SMILES): CCOc1ccc2c(C)c(Cl)c(=O)oc2c1
InChIKey: BPFFBBWNLNSARX-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 238.67, ALogP 3.15, HBA 3, HBD 0, PSA 39.44, QED 0.75
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c(C)c1
InChIKey: WXRYZLLUCPZJLF-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 372.42, ALogP 5.13, HBA 4, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): COc1ccc(CN2C(=O)C[S+]([O-])CC2=O)cc1OC
InChIKey: BCYGZNHZLPOQKV-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 297.33, ALogP 0.32, HBA 5, HBD 0, PSA 78.9, QED 0.59
Compound (SMILES): CNC(=O)c1ccc(-c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)o1
InChIKey: VWCUKXQTSOQORL-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 442.54, ALogP 3.19, HBA 8, HBD 2, PSA 102.85, QED 0.64
Compound (SMILES): COc1ccc(-n2c(C)cc(/C=C/c3nc(O)c([N+](=O)[O-])c(O)n3)c2C)cc1
InChIKey: FVRLLPQGILPLRC-RUDMXATFSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.38, ALogP 3.38, HBA 8, HBD 2, PSA 123.54, QED 0.51
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(c4ncccn4)C3)C2)cc1
InChIKey: RLRCGLAQFWIXSW-HXUWFJFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.44, ALogP 2.62, HBA 5, HBD 0, PSA 58.56, QED 0.85
Compound (SMILES): CC(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: SUXGNVXVBNEMKX-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 250.3, ALogP 0.48, HBA 6, HBD 0, PSA 61.82, QED 0.8
Compound (SMILES): CCN(CC)CCSc1nnc2c3cc(F)ccc3n(C)c2n1
InChIKey: CBDNCFPVVCMFOD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.44, ALogP 3.09, HBA 6, HBD 0, PSA 46.84, QED 0.65
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1
InChIKey: JGBMQPYHHSUWEY-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 428.47, ALogP 2.58, HBA 6, HBD 1, PSA 105.92, QED 0.55
Compound (SMILES): CN(C)c1cccc(C(=O)OCC(=O)N2CCc3ccccc3C2)c1
InChIKey: JULAQFLAXHHGOR-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 338.41, ALogP 2.49, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): COc1ccccc1NC(=O)c1ccc2oc(=O)c(S(=O)(=O)c3ccccc3)cc2c1
InChIKey: WKXFAECOKDAVKW-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 435.46, ALogP 3.89, HBA 6, HBD 1, PSA 102.68, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(CNS(=O)(=O)Cc3cccc(C(F)(F)F)c3)cc2)CC1
InChIKey: OFVWSPCLLUQQII-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 427.49, ALogP 3.08, HBA 4, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): Cc1oc(-c2ccccc2)cc1C(=O)Nc1ccc(N(C)C)cc1
InChIKey: GKMUUHYWBISGJY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.39, ALogP 4.57, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Oc2cccc3ccccc23)cc1)c1ccco1
InChIKey: FLNOUSWYPHZPIM-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 329.36, ALogP 5.48, HBA 3, HBD 1, PSA 51.47, QED 0.54
Compound (SMILES): CC(C)Cc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: INOFJOJNRTYYRB-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 342.4, ALogP 2.45, HBA 7, HBD 1, PSA 115.09, QED 0.64
Compound (SMILES): Cc1ccc(CSc2nc(N)cc(N)n2)cc1
InChIKey: HEYUJRCWRXRZBS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 246.34, ALogP 2.24, HBA 5, HBD 2, PSA 77.82, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Nc2ccccc2)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIKey: YYVGXTGKLYCVKL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 378.3, ALogP 5.38, HBA 2, HBD 2, PSA 41.13, QED 0.36
Compound (SMILES): CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccncc1
InChIKey: DYPHCEALATZBMQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 287.29, ALogP 1.93, HBA 3, HBD 1, PSA 62.3, QED 0.93
Compound (SMILES): C=C1C(=O)C=C2CN(C(=O)c3ccccc3)[C@@](Cc3ccc(OC)cc3)(C(=O)OC)[C@@H]12
InChIKey: RGTWFRXCPCACFQ-WIOPSUGQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.46, ALogP 2.99, HBA 5, HBD 0, PSA 72.91, QED 0.55
Compound (SMILES): CC(C)N=C(S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: PYTKEDUGZBYZCZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.54, ALogP 4.09, HBA 2, HBD 1, PSA 18.84, QED 0.51
Compound (SMILES): Cc1nnsc1C(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1
InChIKey: SPWXNXCGWJWGSB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 395.53, ALogP 4.14, HBA 6, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): CCOC(=O)NC(=O)CSc1nc2ccccc2[nH]1
InChIKey: GPPTXTJYDJHVQM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 279.32, ALogP 1.93, HBA 5, HBD 2, PSA 84.08, QED 0.84
Compound (SMILES): Cc1c(CCO)c(=O)[nH]n1C(=O)c1ccc(F)cc1
InChIKey: SXSFYTYEGVEWOP-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 264.26, ALogP 0.85, HBA 4, HBD 2, PSA 75.09, QED 0.86
Compound (SMILES): CCOc1cccc(OCCOc2ccc(C(=O)c3ccccc3)cc2)c1
InChIKey: FBHIVHNFNSLKBD-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 362.43, ALogP 4.77, HBA 4, HBD 0, PSA 44.76, QED 0.41
Compound (SMILES): O=C(c1ccc2nc(N3CCOCC3)sc2c1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: USTQIBCZNKFHRW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 442.97, ALogP 3.75, HBA 6, HBD 0, PSA 48.91, QED 0.62
Compound (SMILES): COc1ccc(-c2cn3nc(SCC(=O)NC4CCCCC4)ccc3n2)cc1
InChIKey: QLONEGXVYSYWTL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 396.52, ALogP 3.95, HBA 6, HBD 1, PSA 68.52, QED 0.64
Compound (SMILES): CC(NC(=O)CCC(=O)c1ccccc1)c1ccc(F)cc1
InChIKey: LOIOVUAUVRQKJL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 299.35, ALogP 3.67, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): Cc1c(CNC(C)CCc2ccccc2)c(C(=O)O)c(C)n1Cc1ccc(F)cc1Cl
InChIKey: PZFNOKROBKULJM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 442.96, ALogP 5.75, HBA 3, HBD 2, PSA 54.26, QED 0.44
Compound (SMILES): Fc1ccc(CNc2cc(-c3ccccc3)nc3nncn23)cc1
InChIKey: CHJIRUZDKQYTNC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 319.34, ALogP 3.54, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): CCOc1ccc(C(=O)OCc2nnc(-c3cccs3)o2)cc1OC
InChIKey: DBJWCDNFJHSNAE-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 360.39, ALogP 3.56, HBA 8, HBD 0, PSA 83.68, QED 0.6
Compound (SMILES): CCOC(=O)c1cnc2cc(-c3ccc(Br)cc3)nn2c1C
InChIKey: FBDHAPASLZMHDC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.21, ALogP 3.64, HBA 5, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): O=C(N1CCN(Cc2ccc3c(c2)OCO3)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: LXFWDKZSDUOGHB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.5, ALogP 3.28, HBA 4, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)c2c(NC(=O)C(F)(F)F)sc3c2CCCCC3)c1
InChIKey: QMAWPGFEWKONED-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.43, ALogP 5.08, HBA 3, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): Cc1onc(-c2ccccc2)c1NC(=O)Nc1c(-c2ccccc2)noc1C
InChIKey: UXNRZRDQHDHVAN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 374.4, ALogP 5.26, HBA 5, HBD 2, PSA 93.19, QED 0.51
Compound (SMILES): COc1ccccc1CNC(=O)CCCn1c(=O)c2ccccc2n(Cc2ccc(C)cc2)c1=O
InChIKey: ABEXBPDHFPLFNQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.56, ALogP 3.63, HBA 6, HBD 1, PSA 82.33, QED 0.4