lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCCCC1)C(c1cccs1)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIKey: TUOLZOXQZKPVMM-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 534.73, ALogP 5.1, HBA 5, HBD 2, PSA 77.67, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)N(Cc2cccs2)Cc2cc3cc4c(cc3nc2O)OCO4)cc1
InChIKey: DYDLUROIQZUCBA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 463.52, ALogP 4.97, HBA 7, HBD 2, PSA 93.15, QED 0.42
Compound (SMILES): Cc1c(C)[n+]([O-])c(-c2ccc(F)cc2)c(C)[n+]1[O-]
InChIKey: NYJRVHSLOMBXHM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.26, ALogP 1.68, HBA 2, HBD 0, PSA 53.88, QED 0.57
Compound (SMILES): CCOC(=O)c1nc(Nc2ccc(OC)cc2)c2ccccc2n1
InChIKey: GSFBLAPKUOMYIP-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 323.35, ALogP 3.56, HBA 6, HBD 1, PSA 73.34, QED 0.72
Compound (SMILES): CCC(C(=O)Nc1ccc(O)c(C(=O)O)c1)c1ccccc1
InChIKey: QZAMMCOAGVAHOR-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.33, ALogP 3.22, HBA 3, HBD 3, PSA 86.63, QED 0.74
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2cccc(Br)c2)c1)c1ccccc1
InChIKey: KQDXJBHXCKKGDR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 395.26, ALogP 4.95, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: UERYULOJZLCCJL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.24, ALogP 4.98, HBA 5, HBD 1, PSA 73.59, QED 0.67
Compound (SMILES): CCOC(=O)CSc1nc(O)c2c(C)c(C)sc2n1
InChIKey: KPLIILSPLZUFTC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 298.39, ALogP 2.67, HBA 7, HBD 1, PSA 72.31, QED 0.53
Compound (SMILES): COCCCNC(=O)c1cccs1
InChIKey: URUFWBZQNXQCGB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 199.27, ALogP 1.51, HBA 3, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): COC(=O)C(NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C
InChIKey: FZQUEJVAHBIFMS-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 70788 nM (pChEMBL 4.150000095367432)
Descriptors: MW 336.39, ALogP 1.62, HBA 5, HBD 2, PSA 93.73, QED 0.74
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: HSRKTALGGYHIPX-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 777.01 nM (pChEMBL 6.110000133514404)
Descriptors: MW 470.39, ALogP 4.64, HBA 7, HBD 1, PSA 90.25, QED 0.38
Compound (SMILES): Cc1ccc(OCC(=O)OCc2cc(=O)n3nc(-c4cccs4)sc3n2)cc1C
InChIKey: BMMKWWVJMNBTCP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 427.51, ALogP 3.62, HBA 9, HBD 0, PSA 82.79, QED 0.44
Compound (SMILES): COc1cccc(OCc2cc(C(=O)N(Cc3ccccc3)CC3CC3)no2)c1
InChIKey: IMCGRQKEZLFPIC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.45, ALogP 4.31, HBA 5, HBD 0, PSA 64.8, QED 0.54
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)cc1C
InChIKey: XZWSNRXDFYSPDV-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 517.61, ALogP 4.66, HBA 5, HBD 2, PSA 108.72, QED 0.34
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)o2)cc(OC)c1OC
InChIKey: ALDMSJVXSJROCI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.88, ALogP 4.29, HBA 8, HBD 1, PSA 95.71, QED 0.5
Compound (SMILES): O=C1CCC[C@@H](C2=CCCCC2=O)C1
InChIKey: ALMOMJDOWMBEBN-SECBINFHSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 192.26, ALogP 2.43, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): CC(=O)OC[C@@H]1O[C@H](C/C=N\OC[C@@H](C)[C@H](OCc2ccccc2)C(C)C)C=C[C@@H]1OC(C)=O
InChIKey: VUZVOPBXGXQFAY-QQCMELMISA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.58, ALogP 4.07, HBA 8, HBD 0, PSA 92.65, QED 0.18
Compound (SMILES): N#Cc1c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)sc2c1CCCC2
InChIKey: ZHIFLQXYGSUKOZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 481.01, ALogP 5.01, HBA 8, HBD 1, PSA 96.49, QED 0.32
Compound (SMILES): O=C(NC1CCCCC1)N(Cc1ccccc1)Cc1ccco1
InChIKey: VHCFZJMFXDXAOX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.41, ALogP 4.32, HBA 2, HBD 1, PSA 45.48, QED 0.89
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCc1cccnc1
InChIKey: PQOIQHOTUGNDGD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 293.33, ALogP 2.98, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C(CN1C(=O)COc2ccccc21)NCCCN1CCc2ccccc2C1
InChIKey: QNQGZBZEMUQMCU-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 379.46, ALogP 1.98, HBA 4, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): Nc1ccc(-c2cc3ccccc3oc2=O)cc1
InChIKey: LYIBWAQRUZXFGC-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 > 35848 nM (pChEMBL 4.446000099182129)
Descriptors: MW 237.26, ALogP 3.04, HBA 3, HBD 1, PSA 56.23, QED 0.52
Compound (SMILES): O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCc1ccco1
InChIKey: ADODOIQCZAIPFZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 388.42, ALogP 2.93, HBA 4, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): CC(C)c1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2cccnc2)cc1
InChIKey: CFSWCFYKOPUFMG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 437.57, ALogP 4.36, HBA 6, HBD 1, PSA 88.08, QED 0.62
Compound (SMILES): Cl.c1coc(CN(Cc2cccs2)Cc2nnnn2C2CCCCC2)c1
InChIKey: UUAPWCBHONCRCR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.48, ALogP 4.04, HBA 7, HBD 0, PSA 59.98, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)N1CCC3(CC1)OCCO3)C(c1ccccc1F)N(C)C2=O
InChIKey: DKEYYYOFCKTXQJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 484.52, ALogP 3.12, HBA 6, HBD 0, PSA 77.54, QED 0.66
Compound (SMILES): COc1ccc(CCN=C(N)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: NUFSUEIGQJOZSY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 347.44, ALogP 1.84, HBA 4, HBD 2, PSA 93.78, QED 0.62
Compound (SMILES): Cn1c2ccccc2c(=O)c2cc(C#CC3(O)CCCCC3)ccc21
InChIKey: WGEXHDWXMBBNCX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.42, ALogP 3.74, HBA 3, HBD 1, PSA 42.23, QED 0.5
Compound (SMILES): O=C(NCCc1csc(-c2cccnc2)n1)c1cccc2ccccc12
InChIKey: HQISNRFMVRRSPJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 359.45, ALogP 4.33, HBA 4, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): NNC(=O)CN1C(=O)Nc2ccc(Cl)cc2C1c1ccccc1
InChIKey: NOJNOYVWWJHQSV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 330.78, ALogP 2.27, HBA 3, HBD 3, PSA 87.46, QED 0.46
Compound (SMILES): Oc1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1
InChIKey: QXLLAUZEOMPJII-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.36, ALogP 4.45, HBA 5, HBD 3, PSA 78.27, QED 0.48
Compound (SMILES): Cc1c(NC(=O)c2cc(Br)ccc2Cl)cccc1-n1cnnn1
InChIKey: HVSYEGGQVORVES-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.64, ALogP 3.64, HBA 5, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc2ccccc2n1
InChIKey: APJGSRSTFAGFDY-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 296.76, ALogP 3.82, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): NC(=NOC(=O)c1ccccc1[N+](=O)[O-])c1cccnc1
InChIKey: GDMAKWMNJGTUIY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 286.25, ALogP 1.47, HBA 6, HBD 1, PSA 120.71, QED 0.3
Compound (SMILES): COc1cc(C(=O)N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])cc1OC
InChIKey: KWBGMKHJLMAMSJ-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 371.39, ALogP 2.57, HBA 6, HBD 0, PSA 85.15, QED 0.59
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)C1c1ccco1
InChIKey: VHARATGHRIWOTN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.45, ALogP 4.18, HBA 6, HBD 1, PSA 83.1, QED 0.76
Compound (SMILES): C=CCOc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: CBCVENVCZHRXSU-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 346.45, ALogP 2.23, HBA 4, HBD 2, PSA 81.42, QED 0.54
Compound (SMILES): CC(=O)c1cccc(NC(=O)COC(=O)c2ccccn2)c1
InChIKey: YBELQQVRJWXMNH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 298.3, ALogP 2.08, HBA 5, HBD 1, PSA 85.36, QED 0.67
Compound (SMILES): Cc1ccccc1CN1C(=O)C(C)N=C(c2ccccc2)c2ccccc21
InChIKey: DQIVYBJDOFWPIO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.45, ALogP 4.77, HBA 2, HBD 0, PSA 32.67, QED 0.67
Compound (SMILES): Cc1ccc(-c2nc3ccccc3[nH]2)s1
InChIKey: VKEYVDPRFIYFDZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 214.29, ALogP 3.6, HBA 2, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): CCC(Sc1nccn1C)C(=O)Nc1ccc(Cl)cn1
InChIKey: MIYRPFIRSSUIRM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 310.81, ALogP 2.98, HBA 5, HBD 1, PSA 59.81, QED 0.86
Compound (SMILES): Cc1cc(C)n(C(=O)Cn2nc(C(F)F)cc2C)n1
InChIKey: KFUYUCLZARMBID-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 268.27, ALogP 2.28, HBA 5, HBD 0, PSA 52.71, QED 0.86
Compound (SMILES): O=C1CC(c2ccccc2)Sc2nc3ccccc3n21
InChIKey: GXFUOCQAEIOYDU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.35, ALogP 3.91, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CCCCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C
InChIKey: UATJDSZWFKXCHT-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 472.57, ALogP 1.04, HBA 7, HBD 2, PSA 119.27, QED 0.45
Compound (SMILES): Cc1ccccc1Oc1nc2ccccc2n2cnnc12
InChIKey: IZAFLPIWXWDMGN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.3, ALogP 3.38, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): Cc1cccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C3CCCC3)c(O)nc12
InChIKey: PMLDTBFSZUDTRE-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 446.53, ALogP 4.69, HBA 7, HBD 1, PSA 79.96, QED 0.44
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC(=O)N2CCN(c3ccc(O)cc3)CC2)c1
InChIKey: QLRLYUNEVZYEIR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 399.45, ALogP 1.49, HBA 6, HBD 2, PSA 91.34, QED 0.76
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: MBQROBXCMJUKDM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 376.46, ALogP 0.3, HBA 6, HBD 1, PSA 123.84, QED 0.74
Compound (SMILES): C[C@@](O)(CNS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: OCFFLLSDBSKNFW-OAHLLOKOSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 291.37, ALogP 1.87, HBA 3, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=C(NCCO)c1nsnc1NCCCl
InChIKey: IFFHKZADUJHGLP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.71, ALogP -0.09, HBA 6, HBD 3, PSA 87.14, QED 0.61
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccco2)n1)c1ccco1
InChIKey: LPTUDGPFFLNPAC-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 297.27, ALogP 2.77, HBA 5, HBD 2, PSA 97.37, QED 0.77
Compound (SMILES): O=C(NCC1CCCO1)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=S)[nH]c2c1
InChIKey: DDNSALLCZCNALO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 399.45, ALogP 3.1, HBA 5, HBD 2, PSA 76.12, QED 0.66
Compound (SMILES): CC(C)(C)C(=O)N1N=C(Nc2ccccc2)SC1(C)C
InChIKey: OICNYDIYRIZPPR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.42, ALogP 3.73, HBA 4, HBD 1, PSA 44.7, QED 0.86
Compound (SMILES): CCOC(=O)C1CCN(CCC(=O)Nc2cccc(C)c2)CC1.Cl
InChIKey: GKVSAYATACRGCW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.42, ALogP 2.6, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CCc1ccccc1NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: DALKRTJBJIKPPL-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 412.58, ALogP 5.96, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): COc1ccccc1-c1nn(CCC(=O)Nc2ccc(C)cc2)c2nc(C)cc(C)c12
InChIKey: IGHDWBXHXJXADG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.51, ALogP 5.06, HBA 5, HBD 1, PSA 69.04, QED 0.48
Compound (SMILES): Cc1ccc(CNC(=O)Cn2c(=O)ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)cc1
InChIKey: XSJWZQFZZDXMSX-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 467.59, ALogP 3.05, HBA 5, HBD 1, PSA 88.48, QED 0.6
Compound (SMILES): Cc1nnc(SCC(=O)NC2CCCC(C)C2C)n1N
InChIKey: WHJAUBYNWWGLFF-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 = 100 nM (pChEMBL 7)
Descriptors: MW 297.43, ALogP 1.33, HBA 6, HBD 2, PSA 85.83, QED 0.65
Compound (SMILES): COc1ccc(-c2nc(CCNS(=O)(=O)c3ccc4c(c3)OCCO4)cs2)cc1
InChIKey: AZJBOVILLACZPD-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 432.52, ALogP 3.11, HBA 7, HBD 1, PSA 86.75, QED 0.62
Compound (SMILES): COc1ccccc1OCC(=O)Nc1ccccc1C(=O)N1CCCC1
InChIKey: BOXBFOBFYFHOBV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.41, ALogP 2.95, HBA 4, HBD 1, PSA 67.87, QED 0.87
Compound (SMILES): COc1cc2c(cc1NC(=O)COc1ccc3ccccc3c1)oc1ccccc12
InChIKey: KKUAGPPXBASLAN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.43, ALogP 5.77, HBA 4, HBD 1, PSA 60.7, QED 0.41
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2c(C)c(C(=O)Nc3ccc(F)cc3)sc2n1
InChIKey: JKELYZGLWWUFCO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.5, ALogP 3.45, HBA 6, HBD 1, PSA 61.36, QED 0.73
Compound (SMILES): CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1.Cl
InChIKey: LBARATORRVNNQM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.45, ALogP 2.23, HBA 6, HBD 2, PSA 91.34, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)OCc3ccccc3)cc2)cc1
InChIKey: FRMLMAJAMBWQJK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 380.47, ALogP 4.33, HBA 4, HBD 0, PSA 60.44, QED 0.6
Compound (SMILES): CCN(CCC(=O)Nc1cc(OC)cc(OC)c1)Cc1ccccc1
InChIKey: CSVSFHSGBPJYKL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.44, ALogP 3.55, HBA 4, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): O=C1OCCC1Sc1nnc(-c2ccc(O)cc2)o1
InChIKey: XXAGELAOAWEFIP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.29, ALogP 1.85, HBA 7, HBD 1, PSA 85.45, QED 0.86
Compound (SMILES): COc1ccc(C2=CC(c3sccc3C)n3nnnc3N2)cc1
InChIKey: WFGWLIDUOCENHY-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 325.4, ALogP 3.11, HBA 7, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
InChIKey: LSNBDOKGZVRAAU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 379.37, ALogP 2.39, HBA 5, HBD 1, PSA 100.98, QED 0.63
Compound (SMILES): O=C(c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1)N1CCN(c2ccccc2)CC1
InChIKey: KUVYCHRDFZKBHJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.53, ALogP 3.66, HBA 6, HBD 1, PSA 74.48, QED 0.48
Compound (SMILES): O=C(CNC1CCCCCC1)Nc1ccccc1N1CCOCC1.O=C(O)C(=O)O
InChIKey: FAXKXZAYKHBZBK-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 331.46, ALogP 2.77, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): Cc1ccc(C)c(NC(S)=NC2CC3CCCC(C2)N3CC(C)C)c1
InChIKey: GIDUUQQNNWXFDI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.58, ALogP 5.04, HBA 2, HBD 2, PSA 27.63, QED 0.45
Compound (SMILES): CCCCN(C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)c1ccccc1
InChIKey: COYCJQHWFVQSDS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 491.66, ALogP 4.64, HBA 4, HBD 0, PSA 60.93, QED 0.44
Compound (SMILES): COc1cc(C(=O)OC(C)C(=O)NCC2CCCCC2)cc(NC(=O)c2ccco2)c1OC
InChIKey: UOSWLYXEFYSVFV-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.51, ALogP 3.79, HBA 7, HBD 2, PSA 116.1, QED 0.55
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)N2CCN(C(=O)c3ccco3)CC2)n1
InChIKey: GKVCTIQAJOAMLQ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 347.33, ALogP 1, HBA 7, HBD 0, PSA 114.72, QED 0.6
Compound (SMILES): CCN(CC)c1ccc(SS(=O)(=O)O)cc1
InChIKey: BSCUBEPIPZPMGN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 4531 nM (pChEMBL 5.340000152587891)
Descriptors: MW 261.37, ALogP 2.43, HBA 4, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): Cc1noc(C)c1C(=O)Nc1nccs1
InChIKey: LKMYCIIGGDYGKC-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 223.26, ALogP 2, HBA 5, HBD 1, PSA 68.02, QED 0.85
Compound (SMILES): COc1cccc(N2CCN(C3=C(Cl)C(=O)N(c4cccc(OC)c4)C3=O)CC2)c1
InChIKey: JDCWJIQXUUTICP-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.89, ALogP 2.85, HBA 6, HBD 0, PSA 62.32, QED 0.68
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(C(=O)O)ccc1OC
InChIKey: MBDDAIOGRWGACF-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 382.35, ALogP 2.11, HBA 7, HBD 2, PSA 145.07, QED 0.55
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)Nc1ccc(F)cc1F
InChIKey: FESPQLXNCOMFDT-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 292.24, ALogP 3.34, HBA 3, HBD 2, PSA 59.59, QED 0.89
Compound (SMILES): O=C(NCc1ccccn1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: XXMMONHXVMMSHK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.39, ALogP 2.46, HBA 5, HBD 2, PSA 83.98, QED 0.72
Compound (SMILES): COc1ccc(CC(=O)NCc2nn(-c3ccccc3)nc2C)cc1OC
InChIKey: USCRNVBZOXCWOC-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 366.42, ALogP 2.45, HBA 6, HBD 1, PSA 78.27, QED 0.69
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIKey: REEFBYUPYQEVAA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.36, ALogP 2.99, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): FC(F)(F)c1cccc(-c2ccn3ncnc3n2)c1
InChIKey: URRYYGDLCAUJOJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.21, ALogP 2.81, HBA 4, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): CC(=O)C1=C(C)NC(SCc2ccc(C#N)cc2)=C(C#N)C1c1ccco1
InChIKey: YVZWAUFVHUROOV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.45, ALogP 4.37, HBA 6, HBD 1, PSA 89.82, QED 0.83
Compound (SMILES): COc1ccc(C(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccco3)n2)cc1
InChIKey: XBUZPCJNKXXPQV-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 403.4, ALogP 3.08, HBA 8, HBD 1, PSA 112.14, QED 0.47
Compound (SMILES): O=C(NCCc1nc2ccccc2n1Cc1c(F)cccc1Cl)c1ccco1
InChIKey: VAJQMWQDFSBSHD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.84, ALogP 4.44, HBA 4, HBD 1, PSA 60.06, QED 0.52
Compound (SMILES): COc1cccc(OCCOCCOc2ccc(C)cc2[N+](=O)[O-])c1
InChIKey: FHAUFHNVYOGJQG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.37, ALogP 3.39, HBA 6, HBD 0, PSA 80.06, QED 0.37
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccccc1N1CCCC1
InChIKey: NURWQGOILIKZPY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 435.57, ALogP 2.55, HBA 6, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)Nc2nc3c(s2)CCCCCC3)ccc1Br
InChIKey: NNCVNXASKARDBJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.34, ALogP 5.52, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CNC(=O)NC1CCCc2ccccc21
InChIKey: BJFLSRMQMPBMDG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 204.27, ALogP 1.99, HBA 1, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): CCc1ccc(NC(=O)c2nnn(Cc3cccc(C(F)(F)F)c3)c2N)cc1
InChIKey: FXUMJGGCYYVHQU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 389.38, ALogP 3.74, HBA 5, HBD 2, PSA 85.83, QED 0.7