lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1CCC(C(=O)NNC(=O)c2cc(-c3ccco3)[nH]n2)CC1
InChIKey: ABIBXAMAEJYHJG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.39, ALogP 2.65, HBA 4, HBD 3, PSA 100.02, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(O)cc(=O)n2-c2ccccc2OC)cc1
InChIKey: JZVNPHAEVHMMIA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 413.46, ALogP 2.69, HBA 8, HBD 2, PSA 102.68, QED 0.45
Compound (SMILES): CC[n+]1c(/C=C2/C=C(C)CC(C)C2)sc2ccccc21.[I-]
InChIKey: HRLPGBDVFSKHBF-OBBOLZQKSA-M
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 284.45, ALogP 4.97, HBA 1, HBD 0, PSA 3.88, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1
InChIKey: QNLJFIOVBJLWKL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 567.84, ALogP 5.71, HBA 4, HBD 2, PSA 75.27, QED 0.38
Compound (SMILES): Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4cccc(Br)c4)CC3)ccc2[N+](=O)[O-])n1
InChIKey: XKJUEJLUOUOXBT-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 484.35, ALogP 4.12, HBA 6, HBD 0, PSA 84.51, QED 0.41
Compound (SMILES): CC1=C(C(=O)OCC(C)C)C(c2cccc(F)c2)N2C(=O)C(C)SC2=N1
InChIKey: LFFLCFDLZGJMTJ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 376.45, ALogP 3.67, HBA 5, HBD 0, PSA 58.97, QED 0.75
Compound (SMILES): Cc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)c2n[nH]c(S)n2)cc1
InChIKey: ZREMEUTVPLLHAI-WJDWOHSUSA-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 350.45, ALogP 3.64, HBA 4, HBD 3, PSA 70.67, QED 0.63
Compound (SMILES): O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1F)Nc1ccccc1C(F)(F)F
InChIKey: FEELTUJKVKCKCB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 512.49, ALogP 5.76, HBA 5, HBD 2, PSA 79.78, QED 0.18
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)N1CCc2ccccc2C1
InChIKey: HLMOJQYMJMKFOW-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 342.4, ALogP 3.38, HBA 2, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(OC)cc3)c(=O)c3ccc(C(=O)NCc4ccc(C)cc4)cc32)cc1
InChIKey: SIKJBOIOQRCFQA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 578.63, ALogP 4.05, HBA 8, HBD 2, PSA 120.66, QED 0.27
Compound (SMILES): O=C1/C(=C/c2cccnc2)CCc2c1[nH]c1ccccc21
InChIKey: URYCQYQNCZJJIW-JLHYYAGUSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1237 nM (pChEMBL 5.909999847412109)
Descriptors: MW 274.32, ALogP 3.78, HBA 2, HBD 1, PSA 45.75, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(Sc2ncnc3scc(-c4ccccc4)c23)cc1
InChIKey: STWRMAPKTFPYMC-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 377.49, ALogP 5.47, HBA 5, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): CCn1c(=O)c(=O)n(CC)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc21
InChIKey: IQAXLZAPEGVRKW-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 399.47, ALogP 1.95, HBA 6, HBD 0, PSA 81.38, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1)C(c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1cccs1
InChIKey: GHBQTGQOQMJJBQ-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 498.6, ALogP 5.11, HBA 5, HBD 1, PSA 67.87, QED 0.35
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)sc2nc(-c4ccc(OC)cc4)cn23)CC1
InChIKey: JMNIMECMVSKGKS-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 464.55, ALogP 4.14, HBA 7, HBD 0, PSA 76.38, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(SCCN3C(=O)c4ccccc4C3=O)o2)cc1
InChIKey: UZNIKYOYXWPHQG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.5, ALogP 4.42, HBA 6, HBD 0, PSA 76.3, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1cc(Cl)ccc1Cl
InChIKey: NCKYQEWGHOIVAA-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 335.23, ALogP 4.85, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(COC(=O)Cn1cnc2ccccc21)NCCc1ccc(Cl)cc1
InChIKey: PAWOEUVDEFVJPM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.82, ALogP 2.59, HBA 5, HBD 1, PSA 73.22, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1F)c1ccc(O)cc1O
InChIKey: MOSGILKWCKIFKC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 246.24, ALogP 2.66, HBA 3, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): CC(Oc1ccc(Br)cc1)C(=O)Nc1nc(-c2ccccn2)cs1
InChIKey: QEDWLCRNRXCASG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.29, ALogP 4.37, HBA 5, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: PADYSAWWOKEROS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 497.55, ALogP 2.52, HBA 5, HBD 0, PSA 91.14, QED 0.55
Compound (SMILES): CC1(C)CC(=O)c2cc(OCC(=O)N3CCN(Cc4ccccc4)CC3)ccc2O1
InChIKey: YADRHKVHSVYDFH-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 408.5, ALogP 3.15, HBA 5, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)cn2)c1
InChIKey: CWWUBTOPWWJRJX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.83, ALogP 4.82, HBA 2, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): COc1ccc(/C=C2\C(=O)OCc3cc(OC)c(OC)cc32)cc1OC
InChIKey: IAGJOHWEBPMATR-CHHVJCJISA-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 356.37, ALogP 3.32, HBA 6, HBD 0, PSA 63.22, QED 0.6
Compound (SMILES): O=C(NNC(=O)c1cccs1)c1ccc(Cl)c(Cl)c1
InChIKey: CRMABLWTACFMPY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.18, ALogP 3.13, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): O=C(COc1cccc(F)c1)Oc1ccc(C(=O)c2ccccc2)cc1
InChIKey: WCHPNEIXDLWNFK-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 350.35, ALogP 4.04, HBA 4, HBD 0, PSA 52.6, QED 0.38
Compound (SMILES): Cc1cc(/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)c(C)n1Cc1ccccc1
InChIKey: MZZYHZSXZOWOGU-ODJOWLHGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.51, ALogP 4.41, HBA 6, HBD 1, PSA 86.95, QED 0.62
Compound (SMILES): COc1ccc(C(=O)c2ccc(O)cc2)c(O)c1O
InChIKey: YYQLEVUVEAKBKB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 260.25, ALogP 2.04, HBA 5, HBD 3, PSA 86.99, QED 0.58
Compound (SMILES): Cc1ccnc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1
InChIKey: XNYXXRJESMAJLQ-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 418.57, ALogP 3.81, HBA 5, HBD 0, PSA 49.33, QED 0.45
Compound (SMILES): Cc1cccc(N2CCN(c3ccc(C(=O)O)cc3NC(=O)c3ccccc3F)CC2C)c1
InChIKey: ORIVBIICNWKUDH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 447.51, ALogP 4.8, HBA 4, HBD 2, PSA 72.88, QED 0.59
Compound (SMILES): CCOc1ccc(C2CC(c3ccccc3C)n3ncnc3N2)cc1
InChIKey: ABPWFENKLHEUGN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.42, ALogP 4.13, HBA 5, HBD 1, PSA 51.97, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3cccc(Cl)c3)on2)CC1
InChIKey: QLKGVECXEKDGRM-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 397.86, ALogP 3.97, HBA 5, HBD 0, PSA 58.81, QED 0.67
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIKey: ACPHKBCVODHFKG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.52, ALogP 2.55, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): COc1ccc(-n2ncc3c(N4CCN(Cc5ccccc5)CC4)ncnc32)cc1
InChIKey: GWGXKLPOBVUBID-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.49, ALogP 3.15, HBA 7, HBD 0, PSA 59.31, QED 0.51
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CCC(=O)c3ccc(Cl)cc3)c2)cc1
InChIKey: WZCXEFULUCPVRB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 472.95, ALogP 4.75, HBA 5, HBD 2, PSA 101.57, QED 0.44
Compound (SMILES): COc1ccc(/C=C2/SC(=O)N(CCC(=O)Nc3ccccc3)C2=O)cc1OC
InChIKey: IHUQJNWWFPKMFR-QGOAFFKASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 412.47, ALogP 3.77, HBA 6, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(CC#N)cc1
InChIKey: VFEDOFAXTWYLOY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.32, ALogP 3.41, HBA 3, HBD 2, PSA 74.15, QED 0.9
Compound (SMILES): CC(C)CN1CC2(CCN(C(=O)c3ccco3)CC2)C1
InChIKey: XVYCXFCRBQNQEV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.38, ALogP 2.47, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C2/C(=O)N(c3nccs3)C(=O)c3ccccc32)cc1
InChIKey: JXJTVGIAMUHVOD-LFIBNONCSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 426.48, ALogP 2.43, HBA 7, HBD 2, PSA 122.46, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(N)N(c2ccccc2)C(=O)C1
InChIKey: XBKXRZAFZYJPRC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 246.27, ALogP 1.16, HBA 4, HBD 1, PSA 72.63, QED 0.81
Compound (SMILES): Cn1c(SCc2cnc(-c3ccccc3)s2)nnc1C1COc2ccccc2O1
InChIKey: DPJAHZOGWFLFRF-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 422.54, ALogP 4.74, HBA 8, HBD 0, PSA 62.06, QED 0.43
Compound (SMILES): COc1cc(CN(C)Cc2ccccc2)cc(OC)c1O
InChIKey: GJDUWIZZYNPHPM-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 287.36, ALogP 3.04, HBA 4, HBD 1, PSA 41.93, QED 0.89
Compound (SMILES): Oc1[nH]c2ccccc2c1N=Nc1cccc(Cl)c1
InChIKey: LKDWERIBHCUTGQ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 271.71, ALogP 4.94, HBA 3, HBD 2, PSA 60.74, QED 0.64
Compound (SMILES): Cc1ccc2oc(-c3ccc(NC(=O)CCC(=O)O)cc3)nc2c1
InChIKey: OUQRNCFQXYUTKL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.34, ALogP 3.61, HBA 4, HBD 2, PSA 92.43, QED 0.75
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(CSC)o3)cc2)CC1
InChIKey: CVZKNWVSTFKHPP-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 469.55, ALogP 1.65, HBA 9, HBD 1, PSA 134.94, QED 0.64
Compound (SMILES): CN1CCCN=C1/C=C/c1cccs1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIKey: AQXXZDYPVDOQEE-MXDQRGINSA-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 206.31, ALogP 2.5, HBA 3, HBD 0, PSA 15.6, QED 0.73
Compound (SMILES): COC(=O)c1cn(NC(=O)c2cc([N+](=O)[O-])ccc2F)c(=O)c2ccccc12
InChIKey: IXUMURPJHRQGBC-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 385.31, ALogP 2.22, HBA 7, HBD 1, PSA 120.54, QED 0.42
Compound (SMILES): O=c1oc2ccccc2cc1-c1nc(-c2ccccc2)no1
InChIKey: ZQXJYENAFIFUPA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 290.28, ALogP 3.51, HBA 5, HBD 0, PSA 69.13, QED 0.53
Compound (SMILES): CCOC(=O)CCSc1nc2c(c(C(F)(F)F)c1C#N)CCC2
InChIKey: ACJJLTJHFPFIQK-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 344.36, ALogP 3.51, HBA 5, HBD 0, PSA 62.98, QED 0.6
Compound (SMILES): CC(C)(C)c1cnnn1-c1ccc(C=O)cc1
InChIKey: KAHHYVNIIHEJMI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 229.28, ALogP 2.38, HBA 4, HBD 0, PSA 47.78, QED 0.74
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(CC)cc1
InChIKey: NGHIXHSWJOSUST-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 489.6, ALogP 5.04, HBA 7, HBD 1, PSA 94.05, QED 0.16
Compound (SMILES): CC(C(=O)NCc1ccco1)n1nc(-c2ccccc2)c2cc(Cl)ccc21
InChIKey: BKBXGNIGQXFWSY-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 379.85, ALogP 4.83, HBA 4, HBD 1, PSA 60.06, QED 0.54
Compound (SMILES): Cc1sc2nc(C3CC3)nc(SCC(=O)N3c4ccccc4CC3C)c2c1C
InChIKey: XYUFHTNTCRZDMU-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 409.58, ALogP 5.26, HBA 5, HBD 0, PSA 46.09, QED 0.44
Compound (SMILES): CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: SYNNRXXAUPGXKJ-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 431.56, ALogP 2.1, HBA 5, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): O=C(CSc1nnc2ccccn12)c1ccc(OC(F)F)cc1OC(F)F
InChIKey: WXXPUOPHPJXYTC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 401.34, ALogP 3.91, HBA 7, HBD 0, PSA 65.72, QED 0.32
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)S/C(=C\c4ccccc4)C3=O)cc2)n1
InChIKey: BASVKEFBLMNVRK-MOSHPQCFSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 523.6, ALogP 3.57, HBA 8, HBD 2, PSA 138.43, QED 0.45
Compound (SMILES): COc1ccc(Sc2nc(-c3ccccc3)ncc2OC)cc1
InChIKey: OXXCFKCPCLGDQX-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 324.41, ALogP 4.31, HBA 5, HBD 0, PSA 44.24, QED 0.65
Compound (SMILES): C=C(C)C1CCC(C)=CC1c1c(O)cc(O)cc1CCCCC
InChIKey: YWEZXUNAYVCODW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.47, ALogP 5.85, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1
InChIKey: YMNRWCZPPZKPDP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.77, ALogP 3.76, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): COc1ccccc1-c1cc(N)[nH]n1
InChIKey: QRAXSEJMMGAXBS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 189.22, ALogP 1.67, HBA 3, HBD 2, PSA 63.93, QED 0.75
Compound (SMILES): CC1(C)CC(=O)CC(C2(O)C(=O)N(Cc3ccccc3)c3ccccc32)O1
InChIKey: XLXJOOZEOJQFIM-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 365.43, ALogP 2.95, HBA 4, HBD 1, PSA 66.84, QED 0.91
Compound (SMILES): O=C(NNC1=Nc2cccc3cccc1c23)c1ccc(Br)cc1
InChIKey: YEGFDPRPLRNQKO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.22, ALogP 3.93, HBA 3, HBD 2, PSA 53.49, QED 0.64
Compound (SMILES): CSc1cccc(NC(=O)CC(c2ccc(F)cc2)N2Cc3ccccc3C2=O)c1
InChIKey: BEQIEYNWCHSGGJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.51, ALogP 5.27, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): O=Cc1ccc(N2CCCCC2)cc1
InChIKey: ILJVPSVCFVQUAD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 189.26, ALogP 2.49, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CCOC(=O)c1ccc(Nc2nc(C)cc(C)c2C#N)cc1
InChIKey: ACISXXPVTPOGDL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.34, ALogP 3.49, HBA 5, HBD 1, PSA 75.01, QED 0.87
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)c2cc3sccc3n2Cc2ccccc2)CC1
InChIKey: GQFUAFLVUMICER-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.51, ALogP 3.94, HBA 5, HBD 0, PSA 58.69, QED 0.5
Compound (SMILES): CCN(Cc1nc(-c2ccc(OC)cc2)oc1C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WQYUQMZKUXIZLL-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 420.92, ALogP 4.52, HBA 5, HBD 0, PSA 72.64, QED 0.56
Compound (SMILES): CC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCCN1CCN(c2ccccc2)CC1
InChIKey: RNGWCRYKZICRMB-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 450.63, ALogP 1.99, HBA 6, HBD 2, PSA 81.75, QED 0.61
Compound (SMILES): COc1ccccc1Nc1cc(C(=O)NC2CCCC2)c2ccccc2n1
InChIKey: UILWGNPVUDQZHU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 361.45, ALogP 4.66, HBA 4, HBD 2, PSA 63.25, QED 0.69
Compound (SMILES): C=CCn1c(=O)c(C(=O)NCCc2ccccc2)c(O)c2ccccc21
InChIKey: KEOHUBWCCPBWQV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.4, ALogP 2.87, HBA 4, HBD 2, PSA 71.33, QED 0.67
Compound (SMILES): COc1ccc(CNC(=O)CN2C(=O)C(C)N(c3ccc(C)cc3)C2=O)cc1
InChIKey: OIFBBKXVMBEXNV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.43, ALogP 2.48, HBA 4, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCSc1nnc(-c2ccco2)n1Cc1ccccc1
InChIKey: AZGCEXRLQKZFHR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.49, ALogP 3.97, HBA 7, HBD 0, PSA 81.23, QED 0.33
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: RSACWXVOYKLLSB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 463, ALogP 2.1, HBA 6, HBD 0, PSA 91.83, QED 0.66
Compound (SMILES): Cc1nc(NCc2ccc3c(c2)OCO3)c2oc3ccccc3c2n1
InChIKey: ZVFVQGJMFAKUDH-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 333.35, ALogP 4.03, HBA 6, HBD 1, PSA 69.41, QED 0.61
Compound (SMILES): COC1=C(N2CCOCC2)C(=O)c2ccccc2C1=O
InChIKey: WUTXIXPBNDXIEL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 77191 nM (pChEMBL 4.110000133514404)
Descriptors: MW 273.29, ALogP 1.26, HBA 5, HBD 0, PSA 55.84, QED 0.81
Compound (SMILES): Oc1nnc(SCc2nc3ccccc3s2)n1C1CC1
InChIKey: IENJTJIDBIFNBP-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 304.4, ALogP 3.22, HBA 7, HBD 1, PSA 63.83, QED 0.75
Compound (SMILES): CCOc1nnc(C)c2c(C)n(-c3ccc(Cl)cc3)nc12
InChIKey: OQWCNNNVHIRWFA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 302.77, ALogP 3.48, HBA 5, HBD 0, PSA 52.83, QED 0.74
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(C34CC5CC(CC(O)(C5)C3)C4)cc2)cc1OC
InChIKey: ZELMMSPIUCEQGT-ONNFQVAWSA-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 433.55, ALogP 4.94, HBA 4, HBD 2, PSA 67.79, QED 0.63
Compound (SMILES): CC(=O)c1ccc(OCc2cc(C(=O)N3CCC(Oc4ccccc4C)CC3)no2)cc1
InChIKey: YXLSJJCCYKLXJA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.49, ALogP 4.45, HBA 6, HBD 0, PSA 81.87, QED 0.51
Compound (SMILES): COc1ccccc1COn1c(=O)c(-c2ccco2)[n+]([O-])c2ccccc21
InChIKey: ZXQOAWDZTGKWOI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.36, ALogP 2.53, HBA 6, HBD 0, PSA 80.54, QED 0.4
Compound (SMILES): CCC(=O)NC(/C=C/c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: YACQKMUQBPGLOY-ZHACJKMWSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 377.4, ALogP 4.13, HBA 5, HBD 2, PSA 105.36, QED 0.5
Compound (SMILES): Cc1sc2c(=O)n3c(nc2c1C(=O)NC1CCCCC1)CCCCC3
InChIKey: FDNJKZFIIPDOLG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.5, ALogP 3.56, HBA 5, HBD 1, PSA 63.99, QED 0.89
Compound (SMILES): COc1ccc(/C=C2\CCCC3C2=NC(S)=NC3c2ccc(OC)cc2)cc1
InChIKey: GOZPBMCCEGQPIM-SAPNQHFASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.52, ALogP 5.37, HBA 4, HBD 1, PSA 43.18, QED 0.71
Compound (SMILES): Cc1sc2ncnc(NCCN3CCOCC3)c2c1C.O=C(O)C(=O)O
InChIKey: PQGXLADKKAXVJS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 292.41, ALogP 2.05, HBA 6, HBD 1, PSA 50.28, QED 0.93
Compound (SMILES): CCN(C(S)=Nc1ccc(C(C)=O)cc1)C1CCCCC1
InChIKey: XALYLOGYFZPBBE-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 304.46, ALogP 4.46, HBA 2, HBD 1, PSA 32.67, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: DZHSVQOXZIRYGG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 484.58, ALogP 3.36, HBA 7, HBD 1, PSA 110.6, QED 0.49
Compound (SMILES): Nc1nccc(/C=C/c2c(F)cccc2Cl)n1
InChIKey: SWKHKEBWLGTDBU-SNAWJCMRSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 249.68, ALogP 3.02, HBA 3, HBD 1, PSA 51.8, QED 0.89
Compound (SMILES): COc1cc(C(=O)c2ccccc2)c(OC)cc1C(=O)Nc1ccc(O)cc1
InChIKey: QMUJAVRWBOZLCG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.4, ALogP 3.89, HBA 5, HBD 2, PSA 84.86, QED 0.5
Compound (SMILES): COc1ccc(CN=C(S)Nc2ccccc2-c2ccccc2)cc1
InChIKey: TYLWMOUQZODSMI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.47, ALogP 5.26, HBA 2, HBD 2, PSA 33.62, QED 0.37
Compound (SMILES): CCOC(=O)CCc1cccc2c1CCC2=O
InChIKey: MIJJCLOHRSVEJA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 232.28, ALogP 2.31, HBA 3, HBD 0, PSA 43.37, QED 0.75