lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1
InChIKey: HTWFLPBAXWPSKY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 435.44, ALogP 3.01, HBA 7, HBD 1, PSA 110.97, QED 0.59
Compound (SMILES): Cc1cc(C(=O)OCC(=O)Nc2cc(C)on2)c2ccccc2n1
InChIKey: QFKIQYDWRINADQ-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 325.32, ALogP 2.64, HBA 6, HBD 1, PSA 94.32, QED 0.74
Compound (SMILES): Cc1cc(C)cc(NC(S)=Nc2ccc3c[nH]nc3c2)c1
InChIKey: DNCVBYPYNLUDBK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.4, ALogP 4.21, HBA 2, HBD 3, PSA 53.07, QED 0.38
Compound (SMILES): N#CC1=C(SCc2ccccc2)NC(=O)CC1c1ccco1
InChIKey: OOEOTGJSEMNLPC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.38, ALogP 3.55, HBA 4, HBD 1, PSA 66.03, QED 0.94
Compound (SMILES): Cc1ccc2cc(CN(Cc3ccco3)S(=O)(=O)c3c(C)ccc4nsnc34)c(O)nc2c1
InChIKey: QCPZKYBYUKAEIY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.57, ALogP 4.55, HBA 8, HBD 1, PSA 109.42, QED 0.38
Compound (SMILES): CCCCn1nc2cc(C(=O)NCc3ccccc3)ccc2c1OCC
InChIKey: QCSLUDWWRGJULW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.45, ALogP 4.17, HBA 4, HBD 1, PSA 56.15, QED 0.66
Compound (SMILES): Cc1cc(=O)n(CC2CC(c3ccc(Cl)cc3)=NO2)c2ccccc12
InChIKey: ATXXZPRIZZTJII-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 352.82, ALogP 4.16, HBA 4, HBD 0, PSA 43.59, QED 0.71
Compound (SMILES): O=C(C1Cc2ccccc2CN1C(=O)c1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: NBYNBFGLAFTBPG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.53, ALogP 3.6, HBA 3, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): CCCCc1ccc(NC(S)=NCCCN2CCOCC2)cc1
InChIKey: WZKPZLPYKLGSGZ-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 335.52, ALogP 3.45, HBA 3, HBD 2, PSA 36.86, QED 0.33
Compound (SMILES): COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)c2ccccc2O)c1
InChIKey: VODKVGBCDRUUQZ-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 489.94, ALogP 2.95, HBA 6, HBD 3, PSA 125.04, QED 0.46
Compound (SMILES): c1cnn(-c2cc(N3CCOCC3)ncn2)c1
InChIKey: AEVPAXFUKWMYSW-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 231.26, ALogP 0.5, HBA 6, HBD 0, PSA 56.07, QED 0.75
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cc2nc3c(c(C(F)(F)F)n2n1)CCCC3
InChIKey: YNCWEOYUIKKWMT-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 < 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 396.32, ALogP 4.16, HBA 4, HBD 1, PSA 59.29, QED 0.66
Compound (SMILES): Nc1cc(C(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: DNIHCFWMWZCKCQ-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 282.26, ALogP 1.32, HBA 5, HBD 3, PSA 123.48, QED 0.58
Compound (SMILES): CC1(C)CC(=O)C=C(NNC(=O)C2CCCCC2)C1
InChIKey: SXPGCTDIZMJINT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 264.37, ALogP 2.46, HBA 3, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccc(OC)c2)s1
InChIKey: LJUSDCYZVDOTMT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 443.51, ALogP 4.03, HBA 9, HBD 1, PSA 105.76, QED 0.33
Compound (SMILES): Cc1n[nH]c2ncc(C(=O)c3ccccc3O)cc12
InChIKey: VLTQEAGAEYFJKW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.26, ALogP 2.2, HBA 4, HBD 2, PSA 78.87, QED 0.69
Compound (SMILES): O=C1CC(c2ccc3c(c2)OCCO3)Oc2ccc([N+](=O)[O-])cc21
InChIKey: QVPRYDGGOFAXDG-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 327.29, ALogP 3.07, HBA 6, HBD 0, PSA 87.9, QED 0.62
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3cc(C)cc(C)c3)o2)cc1
InChIKey: PIFMXSRZNGLHJE-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 354.43, ALogP 4.34, HBA 6, HBD 0, PSA 65.22, QED 0.48
Compound (SMILES): CCC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: HVSCIIFYCUNWFB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 296.31, ALogP 0.64, HBA 5, HBD 3, PSA 113.37, QED 0.43
Compound (SMILES): COC(=O)c1ccc(-n2cc(-c3ccc(OC)cc3)nc2S)cc1
InChIKey: QUWSQOAOCIPMAR-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 340.4, ALogP 3.62, HBA 6, HBD 1, PSA 53.35, QED 0.58
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc21
InChIKey: NXFXYMZBTIUFQN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 391.42, ALogP 1.78, HBA 6, HBD 0, PSA 75.76, QED 0.68
Compound (SMILES): CC(=O)c1ccc(OCCCC(=O)n2nnc3ccccc32)cc1
InChIKey: WJJJLOWCFGQYSN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 323.35, ALogP 3.13, HBA 6, HBD 0, PSA 74.08, QED 0.51
Compound (SMILES): Cc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n(N)c1=O
InChIKey: RJAOWNXGOLGYDP-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 360.44, ALogP 0.1, HBA 8, HBD 1, PSA 97.35, QED 0.61
Compound (SMILES): CC1CCN(C(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)CC1
InChIKey: DBDNWMHBUMAELA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.48, ALogP 3.78, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): COc1ccc(OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIKey: LSJKRVRGKCUGDL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.43, ALogP 3.5, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN(C)C1CCCCC1
InChIKey: ULMAUOJELGBLEH-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 417.51, ALogP 3.56, HBA 6, HBD 2, PSA 92.89, QED 0.64
Compound (SMILES): COc1ccc(Cn2nnnc2CN(Cc2cc3cc(C)ccc3nc2O)C2CCCC2)cc1
InChIKey: YVPHSJUQTKQEGB-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 458.57, ALogP 4.24, HBA 8, HBD 1, PSA 89.19, QED 0.42
Compound (SMILES): O=c1c2[nH]cnc2n(-c2ccc(F)cc2)c(=O)n1Cc1ccccc1
InChIKey: XUYLORCYFTUOEI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 336.33, ALogP 2.06, HBA 5, HBD 1, PSA 72.68, QED 0.62
Compound (SMILES): COc1cccc(-c2cnc(O)nc2O)c1
InChIKey: ZNDYRLBVHCEQHS-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 218.21, ALogP 1.56, HBA 5, HBD 2, PSA 75.47, QED 0.8
Compound (SMILES): Cc1cc(-c2csc(N)n2)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIKey: SPMHUFMDOBXEMK-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 338.26, ALogP 5.11, HBA 4, HBD 1, PSA 43.84, QED 0.71
Compound (SMILES): N#CC(C#N)=C1C=C2C=C(N3CCCCC3)CCC2CC1
InChIKey: MJCXXEWEFRJYID-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.39, ALogP 3.83, HBA 3, HBD 0, PSA 50.82, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)c1snc(C(=O)NC2CCCCC2)c1N)c1ccccc1F
InChIKey: DUOUMHNGNSOPFE-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 475.59, ALogP 3.49, HBA 6, HBD 3, PSA 117.42, QED 0.59
Compound (SMILES): NC(=O)c1cc(Br)cc2c3c([nH]c12)CCCC3
InChIKey: LXGDQFHGGMIMND-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.16, ALogP 2.91, HBA 1, HBD 2, PSA 58.88, QED 0.83
Compound (SMILES): Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccccc2O)C1=O
InChIKey: ZTGRUBZUEOVQBX-LCYFTJDESA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 359.43, ALogP 2.28, HBA 6, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIKey: SFXWYBRACHQPMR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 444.51, ALogP 5.78, HBA 7, HBD 1, PSA 69.68, QED 0.38
Compound (SMILES): O=C(NCc1nnc(S)n1-c1cccc(Cl)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: LFJSASJBSQWHJS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478, ALogP 2.92, HBA 7, HBD 2, PSA 97.19, QED 0.53
Compound (SMILES): Cc1cc(Br)cn2ccnc12
InChIKey: FUGACMZCEQHBIU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 211.06, ALogP 2.41, HBA 2, HBD 0, PSA 17.3, QED 0.65
Compound (SMILES): COc1cccc(CSc2nc3cc4c(cc3cc2C)OCCO4)c1
InChIKey: FWEJVDUIANLORI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 353.44, ALogP 4.62, HBA 5, HBD 0, PSA 40.58, QED 0.64
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1c(F)c(F)c(F)c(F)c1F
InChIKey: MIIVAHSAWXDECR-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.2, ALogP 3.36, HBA 3, HBD 1, PSA 47.56, QED 0.52
Compound (SMILES): Cn1c(/C(C#N)=C(\O)c2ccc([N+](=O)[O-])s2)nc2ccccc21
InChIKey: WVWKZOUDOCRETB-ZROIWOOFSA-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 326.34, ALogP 3.49, HBA 7, HBD 1, PSA 104.98, QED 0.34
Compound (SMILES): CC1(C)CC(=O)c2cn3c(nc2C1)nc1ccccc13
InChIKey: PLHVSIAYIQRKIB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.32, ALogP 3.04, HBA 4, HBD 0, PSA 47.26, QED 0.63
Compound (SMILES): O=C(OCC(=O)N1CCOCC1)c1ccccc1Cc1ccccc1
InChIKey: PEDSMAHLGJZXHU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.39, ALogP 2.29, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): COc1ccc(CCN2CCCC(CN(C)C(=O)c3cc(C)oc3C)C2)cc1
InChIKey: WJSPKSFNNSBOLW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 384.52, ALogP 3.93, HBA 4, HBD 0, PSA 45.92, QED 0.73
Compound (SMILES): O=C(CSc1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: PWDWGYGYRYFWJV-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 382.53, ALogP 2.37, HBA 5, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): CC1CCc2ccccc2N1C(=N)Nc1ccccc1.Cl
InChIKey: XJADTETVQJEKIG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 265.36, ALogP 3.87, HBA 1, HBD 2, PSA 39.12, QED 0.61
Compound (SMILES): COc1ccc(Br)cc1CN(C)C(C)C(=O)Nc1cccc(C(C)=O)c1
InChIKey: QGVDEGMEVFUOMK-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 419.32, ALogP 4.12, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): Cc1ccc2[nH]c3c(NCc4ccco4)ncnc3c2c1
InChIKey: FLHBVPJRICZNQL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 278.31, ALogP 3.62, HBA 4, HBD 2, PSA 66.74, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: PAWMCORUNPSBNX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.34, ALogP 1.81, HBA 3, HBD 0, PSA 53.76, QED 0.87
Compound (SMILES): CCN(C(=O)COC(=O)c1cccnc1Nc1ccccc1F)C1CCS(=O)(=O)C1
InChIKey: DXDACBMKUJGMNQ-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 435.48, ALogP 2.16, HBA 7, HBD 1, PSA 105.67, QED 0.66
Compound (SMILES): CN(C)CCCNC(=O)/C(=C\c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1
InChIKey: CELHVNGSELGNMX-OQKWZONESA-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 496.41, ALogP 4.55, HBA 4, HBD 2, PSA 74.58, QED 0.34
Compound (SMILES): COc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3
InChIKey: OUJYZDRJNVHLEE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.44, ALogP 4.79, HBA 5, HBD 0, PSA 47.9, QED 0.52
Compound (SMILES): Clc1ccc(-c2nnc3sc(-c4ccc(Br)o4)nn23)cc1
InChIKey: PHKYMQGLMUFKFZ-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 381.64, ALogP 4.53, HBA 6, HBD 0, PSA 56.22, QED 0.51
Compound (SMILES): N#Cc1nc(-c2ccc(Cl)cc2)oc1NCCc1ccccn1
InChIKey: PAETVSOVNBBHAS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.77, ALogP 3.92, HBA 5, HBD 1, PSA 74.74, QED 0.77
Compound (SMILES): Cc1cccc(-n2c(SCc3cc(=O)n4ccsc4n3)nc3ccccc32)c1
InChIKey: VMCWRPDYMGLLED-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.52, ALogP 4.7, HBA 7, HBD 0, PSA 52.19, QED 0.41
Compound (SMILES): COc1ccc(C(=O)NCCNc2nc3c(C)cccc3cc2C#N)cc1OC
InChIKey: YUTIFCZVCWLLRH-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in rat FRT cells assessed as iodide influx preincubated for 18 to 24 hrs followed by compound wash out and addition of forskolin and genistein by fluorescence based assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 390.44, ALogP 3.27, HBA 6, HBD 2, PSA 96.27, QED 0.6
Compound (SMILES): C=CCSc1nsc(NC(=O)Nc2ccc(F)cc2)n1
InChIKey: KESQPYQLWULQEX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.38, ALogP 3.6, HBA 5, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): COC(=O)C(C)NC(=O)C(C)NC(=O)OCc1ccccc1
InChIKey: CUCAZZQPISJXOS-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 308.33, ALogP 0.98, HBA 5, HBD 2, PSA 93.73, QED 0.76
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3cccs3)n2)cc1
InChIKey: NBDATEZMYOAXBO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.41, ALogP 4.43, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1Cl
InChIKey: DCERYSHTLDLALI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.7, ALogP 3.56, HBA 4, HBD 2, PSA 92.47, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1
InChIKey: MBBBDFMPPFLXTJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.98, ALogP 2.46, HBA 5, HBD 0, PSA 70.16, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Br)cc1)C1CCC(=O)N1Cc1ccccc1Cl
InChIKey: RIZNJCAVDLDUOV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 407.7, ALogP 4.23, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): COc1cccc(-c2nnn(CC(=O)Nc3cc(OC)c(NC(=O)c4ccco4)cc3OC)n2)c1
InChIKey: ADGBVMMMINTWBF-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 478.47, ALogP 2.85, HBA 10, HBD 2, PSA 142.63, QED 0.37
Compound (SMILES): COc1ccc(Oc2cc(C)c3ccccc3n2)cc1
InChIKey: COEGXHSYEOXWIM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.31, ALogP 4.34, HBA 3, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): Cc1c(-c2nnc(S)n2-c2ccc(C(F)(F)F)cc2)nnn1-c1ccccc1
InChIKey: RNDIVAXBBKFQBI-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 402.41, ALogP 4.13, HBA 7, HBD 1, PSA 61.42, QED 0.52
Compound (SMILES): Cc1cc(-c2ccccc2)nc(N(C)NC(=O)c2c(F)cccc2F)c1S(C)(=O)=O
InChIKey: YGOYUCSYIMNRLF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 431.46, ALogP 3.52, HBA 5, HBD 1, PSA 79.37, QED 0.63
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: HHOWNPFMNLRGKO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.41, ALogP 3.07, HBA 5, HBD 3, PSA 113.37, QED 0.42
Compound (SMILES): CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CC(C)OC(C)C1
InChIKey: UAYZWTLAOPMILM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.5, ALogP 3.18, HBA 4, HBD 0, PSA 55.84, QED 0.83
Compound (SMILES): Cc1nn2c(nc(N3CCCCC3)c3ccccc32)c1C=O
InChIKey: XEMSKUKZDOWPAN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.36, ALogP 2.99, HBA 5, HBD 0, PSA 50.5, QED 0.68
Compound (SMILES): CCCCCCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: FWTCNTXXDMLIAA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.46, ALogP 0.71, HBA 7, HBD 2, PSA 119.01, QED 0.69
Compound (SMILES): CCN(CC(=O)NC(=O)NCc1ccco1)Cc1nc(O)c2ccccc2n1
InChIKey: PBRAPCZTTWDVLX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.41, ALogP 1.78, HBA 7, HBD 3, PSA 120.59, QED 0.57
Compound (SMILES): O=C(NC(=S)NCCN1CCOCC1)c1ccc(Cl)cc1
InChIKey: SARXFMRDEHVETF-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 327.84, ALogP 1.28, HBA 4, HBD 2, PSA 53.6, QED 0.82
Compound (SMILES): Cn1cc(Br)c(C(=O)NC2[C@H]3C[C@@H]4C[C@@H](C[C@H]2C4)C3)n1
InChIKey: YEEUPRCHPAKFJO-CEBISCOSSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.25, ALogP 2.74, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): Cc1cccc(COCC(Cc2ccccc2)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CCC2=O)c1
InChIKey: FIQBMYUBDRYVPY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 524.58, ALogP 5.52, HBA 3, HBD 0, PSA 49.85, QED 0.39
Compound (SMILES): Cc1ccc(C(NC(=O)N2CCCCC2)=C(Cl)Cl)cc1F
InChIKey: SNGUGTOEKQGAFG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 331.22, ALogP 4.43, HBA 1, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1cc(C(=O)NCC(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)ccc1[N+](=O)[O-]
InChIKey: LBTOVYVSGAWCFZ-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 437.36, ALogP 2.42, HBA 7, HBD 2, PSA 136.87, QED 0.35
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2=C(C)N=C(S)NC2c2ccc(C)cc2)sc(C)c1C
InChIKey: WQRBYUSLYCIEOI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 443.59, ALogP 4.69, HBA 6, HBD 3, PSA 79.79, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1F)Nc1ccccc1F
InChIKey: YZTVVIUSZRIQQK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.23, ALogP 3.61, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CC1CCCN(C(=O)COC(=O)c2[nH]nc3ccccc23)C1
InChIKey: NHYHSGRRDLTSJM-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 301.35, ALogP 1.98, HBA 4, HBD 1, PSA 75.29, QED 0.88
Compound (SMILES): COC(=O)C1C(=O)c2c([nH]c(C(=O)OCCOC(C)C)c2C)CC1C
InChIKey: HNLIFRRBNSDTJQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.4, ALogP 2.07, HBA 6, HBD 1, PSA 94.69, QED 0.48
Compound (SMILES): CCN1CCN(CC(=O)c2cc(OC)c(OC)c(OC)c2)CC1
InChIKey: IWIRCWRIIWVQQS-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 322.41, ALogP 1.53, HBA 6, HBD 0, PSA 51.24, QED 0.71
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OC(=O)c3ccccc3)cc2oc1=O
InChIKey: JNCCQXURTMSOCE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.34, ALogP 3.04, HBA 6, HBD 0, PSA 82.81, QED 0.41
Compound (SMILES): O=C(c1ccccc1)c1cccn1CC(=O)N1CCN(c2ccccc2)CC1
InChIKey: VJGLHLGZWDBMHV-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 12430 nM (pChEMBL 4.909999847412109)
Descriptors: MW 373.46, ALogP 3.07, HBA 4, HBD 0, PSA 45.55, QED 0.65
Compound (SMILES): Cc1ccc2nc(O)c(CN(CC3CCCO3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1
InChIKey: DZKFJCDJZJZWDD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.6, ALogP 3.93, HBA 8, HBD 1, PSA 105.51, QED 0.44
Compound (SMILES): CCN(CC)c1ccc2cc(C=O)c(=O)oc2c1
InChIKey: HWQSZPUCHJKWLS-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 245.28, ALogP 2.45, HBA 4, HBD 0, PSA 50.52, QED 0.61
Compound (SMILES): Cc1c(C(=O)N(CCO)Cc2ccccc2)oc2c(F)cccc12
InChIKey: BRTAALCAUPFURJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 327.36, ALogP 3.52, HBA 3, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): CCCN(CCC)C(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=C(C#N)C#N
InChIKey: ZZRNLZBYRRZEFP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.44, ALogP 4.59, HBA 7, HBD 0, PSA 154.17, QED 0.29
Compound (SMILES): CCC(C)NC(=O)C1(C)CCC(=O)N1Cc1ccccc1OC
InChIKey: ZAJBSUSKHYTSOD-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 22010 nM (pChEMBL 4.659999847412109)
Descriptors: MW 318.42, ALogP 2.49, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)c2ccc(O)cc2O)nc2cc([N+](=O)[O-])ccc21
InChIKey: GHIGMJOJXPOGLB-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 451.46, ALogP 4.33, HBA 9, HBD 2, PSA 127.72, QED 0.18
Compound (SMILES): Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)c1ccco1
InChIKey: FDJSYFKNKYRDSI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.41, ALogP 3.43, HBA 5, HBD 1, PSA 77.13, QED 0.59
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nccs1
InChIKey: GJEBJRAZCQNXRK-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 337.76, ALogP 4.15, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): O=S(=O)(NCc1ccc2c(c1)OCO2)c1c(F)cc(F)cc1Br
InChIKey: ZTZZNBMFJFGFKT-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 406.2, ALogP 2.93, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CC(C)CN=C(S)N1CCN(C)CC1.O=C(O)C(=O)O
InChIKey: YWKIQIVNJFLMAV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 215.37, ALogP 1.18, HBA 2, HBD 1, PSA 18.84, QED 0.42
Compound (SMILES): CCN(CC)CCCNC(=O)C(C)n1nc(C)c2sc3ccccc3c2c1=O
InChIKey: JDGJPBHUZXYBFS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.55, ALogP 3.33, HBA 6, HBD 1, PSA 67.23, QED 0.59