lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: HEGPSOHCOKRTIB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 346.47, ALogP 1.5, HBA 4, HBD 0, PSA 74.76, QED 0.78
Compound (SMILES): COC(=O)c1cccc(NC(=O)CC2C(=O)NCCN2C(=O)Nc2cc(C)cc(C)c2)c1
InChIKey: PNMVCUUPQYUMNJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 438.48, ALogP 2.45, HBA 5, HBD 3, PSA 116.84, QED 0.62
Compound (SMILES): CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3cc4c(cc3c2=O)OCO4)cc1
InChIKey: SLJLNMXUZDGIKR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 472.47, ALogP 4.3, HBA 6, HBD 1, PSA 86.63, QED 0.42
Compound (SMILES): Cc1cc(C)c(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c(C)c1
InChIKey: YKWUMQLAIXOGFB-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 382.49, ALogP 4.95, HBA 4, HBD 1, PSA 72.2, QED 0.68
Compound (SMILES): CCS(=O)(=O)N1CCC(NC(=O)c2cc(OC)cc(OC)c2)CC1
InChIKey: XZMHEALPNHFEOY-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 356.44, ALogP 1.25, HBA 5, HBD 1, PSA 84.94, QED 0.83
Compound (SMILES): Cc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccco4)cc3n(CC(=O)Nc3ccccc3C(F)(F)F)c2=O)cc1
InChIKey: RRUYVJUBSPKZKA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 576.53, ALogP 4.64, HBA 7, HBD 2, PSA 115.34, QED 0.29
Compound (SMILES): N=C1/C(=C\c2ccc(OC(=O)c3ccc(F)cc3)cc2)C(=O)N=C2SC(N3CCOCC3)=NN12
InChIKey: CPYNWLCFSNOUPH-RKTZKFLQSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 479.49, ALogP 2.95, HBA 8, HBD 1, PSA 107.65, QED 0.41
Compound (SMILES): CCN(CC(=O)Nc1sc2c(c1C#N)CCC(C)C2)Cc1nc(O)c2ccccc2n1
InChIKey: WCHJZPFCRIENAQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.55, ALogP 3.85, HBA 7, HBD 2, PSA 102.14, QED 0.61
Compound (SMILES): Cc1c(NC(=O)c2ccc([N+](=O)[O-])o2)cccc1-c1nc2ncccc2o1
InChIKey: DLMGJYALOGMYEL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.32, ALogP 3.95, HBA 7, HBD 1, PSA 124.3, QED 0.43
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)c1
InChIKey: XVXKXQKJONOAHJ-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 412.6, ALogP 4.86, HBA 3, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): CCc1ccccc1N=C(S)NNC(=O)c1ccccc1Cl
InChIKey: DOIIGBQMOPGION-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.84, ALogP 3.75, HBA 2, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): CC(=O)Nc1cccc(NC(C)=O)n1
InChIKey: DVKNWDFYHWHRML-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 193.21, ALogP 1, HBA 3, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc2ccccc2n1
InChIKey: BVLRTFQTEBGFHN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 306.32, ALogP 3.26, HBA 4, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)CC2COc3ccccc3O2)c(OC)c1
InChIKey: CRKGMOVHTNVPIT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.35, ALogP 2.87, HBA 5, HBD 1, PSA 66.02, QED 0.91
Compound (SMILES): O=C(CN1CCOCC1)NN=C1CCCCCCCCCCC1
InChIKey: AVQNYZOAJFCACR-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 323.48, ALogP 3.1, HBA 4, HBD 1, PSA 53.93, QED 0.81
Compound (SMILES): O=C(Nc1ccc2c(c1)nc1n2CCOC1)c1ccco1
InChIKey: QCKLYQSHZBKNSE-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 283.29, ALogP 2.41, HBA 5, HBD 1, PSA 69.29, QED 0.78
Compound (SMILES): O=C1NC2(Nc3ccccc31)C(=O)Nc1ccc(Br)cc12
InChIKey: PWHUWLSODSAVDE-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 344.17, ALogP 2.41, HBA 3, HBD 3, PSA 70.23, QED 0.69
Compound (SMILES): O=C1C(Nc2ccccc2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21
InChIKey: RCWSDZMUAZLICT-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 404.45, ALogP 3.37, HBA 5, HBD 2, PSA 92.34, QED 0.68
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccc(F)cc3)cs2)n1
InChIKey: OESIOUJUQWGFHC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 285.35, ALogP 4.4, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): COc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1CC(=O)Nc1ccccc1F)n2C
InChIKey: NPQPEEFJXPYWPA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 486.5, ALogP 3.49, HBA 7, HBD 1, PSA 87.26, QED 0.4
Compound (SMILES): O=C(O)c1cc2ncc(CCO)cn2n1
InChIKey: HEYXKTSVKRVGOU-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 207.19, ALogP -0.04, HBA 5, HBD 2, PSA 87.72, QED 0.74
Compound (SMILES): O=C(O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)c1
InChIKey: KFDRRUWYXVIMBX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 386.39, ALogP 3.03, HBA 5, HBD 3, PSA 125.71, QED 0.6
Compound (SMILES): COc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)N(C)Cc4ccccc4)cc32)c1
InChIKey: XNDFDMBEZFFJDS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 494.62, ALogP 6.28, HBA 4, HBD 0, PSA 49.85, QED 0.32
Compound (SMILES): C#CCCCCCCCCCCCC(O)CC(O)COC(C)=O.C=CCCCCCCCCCCCC(O)CC(O)COC(C)=O
InChIKey: VPOWSDDTEVCUHB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 654.97
Compound (SMILES): COC(=O)c1ccc(NC(=O)Cn2nc(C)cc2C)cc1
InChIKey: IESUBGQLJYWTCH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.32, ALogP 1.93, HBA 5, HBD 1, PSA 73.22, QED 0.87
Compound (SMILES): Cc1ccc(CCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: YBBJKZOGYCVNDL-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 289.4, ALogP 2.82, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1N=C(S)NCCCN1CCOCC1
InChIKey: JITOMAPYXCHKAW-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 486.64, ALogP 3.97, HBA 6, HBD 3, PSA 84.42, QED 0.19
Compound (SMILES): [S-]c1nnc(-c2ccc(Br)cc2)n1-c1ccccc1.[Zn+2]
InChIKey: JHHGOTJZFNPUQM-UHFFFAOYSA-M
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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.23, ALogP 3.99, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): CC(C)c1ccc(NC(S)=Nc2ccc(OC(F)(F)F)cc2)cc1.Cl
InChIKey: MVVSACRXMJLLIU-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 354.4, ALogP 5.74, HBA 2, HBD 2, PSA 33.62, QED 0.42
Compound (SMILES): C=CCOC(=O)C(C(C)=O)C(NC(=O)OC)c1ccco1
InChIKey: LAYPJHIPFXOLEU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.29, ALogP 1.61, HBA 6, HBD 1, PSA 94.84, QED 0.47
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1
InChIKey: WDSTUGPOOWRVIC-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 443.55, ALogP 3.26, HBA 7, HBD 1, PSA 80.76, QED 0.56
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)NCc1ccccn1
InChIKey: WANHXXHBAYGHOZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 275.74, ALogP 3.37, HBA 2, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cn2c(=O)c3cccn3c3ccccc32)c1
InChIKey: LSDBWOIFAHGEEJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 377.4, ALogP 2.91, HBA 6, HBD 1, PSA 73.97, QED 0.58
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(F)cc1
InChIKey: WBGGWXYOVBUGBZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 443.45, ALogP 2.21, HBA 4, HBD 1, PSA 86.79, QED 0.68
Compound (SMILES): Cc1ccc(-c2noc(CSc3nnc(-c4ccccc4)n3C)n2)cc1
InChIKey: JLLYHBCHROJWEO-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 363.45, ALogP 4.13, HBA 7, HBD 0, PSA 69.63, QED 0.5
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(=O)NN)CC1
InChIKey: FFXYOMXXROMCPB-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 244.25, ALogP -1.72, HBA 5, HBD 2, PSA 104.97, QED 0.25
Compound (SMILES): CN(C(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: ASFFEKKTRRXUHB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.33, ALogP 4.69, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2
InChIKey: VIJVHDAHWWHULT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.48, ALogP 5.17, HBA 4, HBD 0, PSA 46.61, QED 0.58
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1ccccc1
InChIKey: DPGJUSMDSPFBNH-GXDHUFHOSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 339.35, ALogP 2.49, HBA 6, HBD 1, PSA 105.21, QED 0.47
Compound (SMILES): Clc1ccccc1C(Nc1ncccn1)Nc1ncccn1
InChIKey: KSFDBUHAYBQMJP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 312.76, ALogP 3.14, HBA 6, HBD 2, PSA 75.62, QED 0.7
Compound (SMILES): COc1ccc(CCN(C(=O)C(F)(F)F)C(C(=O)NC2CCCC2)c2cccs2)cc1
InChIKey: BFOLEZZAZPZTPO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.51, ALogP 4.49, HBA 4, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): Oc1ccc(N2CCN(C(S)=NCc3ccccc3)CC2)cc1
InChIKey: ILQJOZHUJMFHCU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.45, ALogP 3, HBA 3, HBD 2, PSA 39.07, QED 0.52
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIKey: QHAOVPUWFQXRDO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 441.42, ALogP 3.35, HBA 6, HBD 3, PSA 155.71, QED 0.37
Compound (SMILES): Cc1cccc2sc(NC(=O)C3CCCN(S(=O)(=O)c4cccc5nonc45)C3)nc12
InChIKey: VDAFWRPJYTUQSM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.54, ALogP 3.18, HBA 8, HBD 1, PSA 118.29, QED 0.5
Compound (SMILES): O=C(NNC(=O)c1cc(-c2ccncc2)nc2ccccc12)Nc1ccc(F)cc1
InChIKey: GMFNFCCFMJIGDB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.4, ALogP 3.9, HBA 4, HBD 3, PSA 96.01, QED 0.45
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N(Cc3ccc(C(=O)OC)cc3)Cc3ccc(OC)c(OC)c3)c2)cc1
InChIKey: DMGAXKQKMVTKMJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 636.7, ALogP 5.67, HBA 8, HBD 1, PSA 120.47, QED 0.19
Compound (SMILES): Nc1c(C(=O)NCc2ccccc2)nnn1Cc1cccc(Cl)c1
InChIKey: VQLCCTYPTAFVPP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.8, ALogP 2.49, HBA 5, HBD 2, PSA 85.83, QED 0.75
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCC4)cc1
InChIKey: YYWMNWWKPKPISY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 441.55, ALogP 3.7, HBA 4, HBD 2, PSA 91.5, QED 0.58
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)N(C)c4ccc(F)cc4)c3c2c1
InChIKey: OHEXVAMRKFLNOI-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 365.36, ALogP 3.25, HBA 5, HBD 0, PSA 68.34, QED 0.52
Compound (SMILES): CC(=O)Nc1n[nH]c(SCCc2ccccc2)n1
InChIKey: NTMAWJXCFZIAMF-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.34, ALogP 2.1, HBA 4, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): O=C(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)NCc1ccco1
InChIKey: XSXZSXQJGFJKMR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 326.35, ALogP 0.95, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): CCC(CC)C(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1
InChIKey: GINZALMQICGJFH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.43, ALogP 4.13, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccc(Cl)cc2)o1
InChIKey: YXOSJGCBJULENR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.84, ALogP 4.41, HBA 5, HBD 1, PSA 83.64, QED 0.63
Compound (SMILES): CC(CCc1ccco1)NC(=O)Cn1ncc2c1-c1ccccc1OC2
InChIKey: PJZGZFOFOWSCMY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.41, ALogP 3.17, HBA 5, HBD 1, PSA 69.29, QED 0.74
Compound (SMILES): Cc1cc(C)cc(NC(=O)N2CCN(c3cc(-c4noc(C)n4)ccc3C)CC2)c1
InChIKey: OUZPDOIJUBCOSJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.5, ALogP 4.32, HBA 5, HBD 1, PSA 74.5, QED 0.7
Compound (SMILES): O=c1c2ccccc2n(Cc2ccccc2F)c(=O)n1-c1cccc(F)c1
InChIKey: IQSJJXQETLUSAF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 364.35, ALogP 3.48, HBA 4, HBD 0, PSA 44, QED 0.56
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(N(CC)CC)cc2OC)C(=O)NC1=S
InChIKey: NCFYDEOFZYGJSQ-GXDHUFHOSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.47, ALogP 2.19, HBA 5, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): COc1ccc(OCC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1
InChIKey: WKVBFTMFJQHDRV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 505.6, ALogP 2.86, HBA 9, HBD 0, PSA 89.27, QED 0.38
Compound (SMILES): O=S1(=O)C=C(N2CCOCC2)c2ccccc21
InChIKey: ZUVFGNZPRKJOAT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 251.31, ALogP 1.1, HBA 4, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3oc4ccccc4c32)cc1OC
InChIKey: HCWTVOGBLOJVJP-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 499.52, ALogP 4.17, HBA 8, HBD 1, PSA 104.7, QED 0.38
Compound (SMILES): Cc1cc(C)n2nc(SCCOc3ccccc3F)nc2n1
InChIKey: LXFKIZXPJYJQCK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.38, ALogP 3.05, HBA 6, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): O=C(NCC1CCCO1)C(c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2cccs2)n1
InChIKey: DJIMHGGBYXZZOC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 552.61, ALogP 3.75, HBA 8, HBD 1, PSA 102.24, QED 0.32
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccn2)c2ccc(C(F)(F)F)cc2)c1O
InChIKey: BZHYQOIRXHNXLC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.33, ALogP 3.45, HBA 6, HBD 3, PSA 95.59, QED 0.62
Compound (SMILES): CN(C(=O)CSc1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: YNLSWMSLPBTXLV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.55, ALogP 2.53, HBA 8, HBD 2, PSA 114.08, QED 0.43
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIKey: BYCASKFJBGPQFS-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 428.45, ALogP 2.53, HBA 6, HBD 2, PSA 102.32, QED 0.48
Compound (SMILES): N#Cc1nc(COc2ccccc2)oc1N1CCOCC1
InChIKey: UKSHJOQJSLAVSV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.3, ALogP 1.96, HBA 6, HBD 0, PSA 71.52, QED 0.85
Compound (SMILES): CCN(Cc1nc2ncccn2c1Br)C1CCCCC1
InChIKey: FZUXHMMWERFWLL-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 337.27, ALogP 3.65, HBA 4, HBD 0, PSA 33.43, QED 0.85
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCC1CCCO1)c1cc(Cl)cc(Cl)c1
InChIKey: LDAKFRCPHQFVQR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.28, ALogP 2.05, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CCN1CCN(C2=C(Cl)C(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)CC1
InChIKey: BYEBZZDWSAWBCB-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.79, ALogP 2.67, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): CCC(CC)C(=O)Nc1cccc(C(=O)N2CCCC2)c1
InChIKey: VSNCJSQDCYMPMY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.39, ALogP 3.3, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)NCCCN1CCOCC1
InChIKey: BVCQVUHFGLTBJO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.82, ALogP 1.87, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NNc1ccccc1.O=CO
InChIKey: UKEYMROJRJZYTQ-RGESYUBESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 392.46, ALogP -1.01, HBA 6, HBD 6, PSA 154.45, QED 0.27
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21
InChIKey: UJJUAPBVRCKTST-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.59, ALogP 4.3, HBA 7, HBD 1, PSA 93.26, QED 0.41
Compound (SMILES): COc1ccc(-n2c(C)c(C(C)=O)c3cc(OC(C)=O)ccc32)cc1
InChIKey: KDDORHXQXXHQRZ-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 337.38, ALogP 4.08, HBA 5, HBD 0, PSA 57.53, QED 0.41
Compound (SMILES): Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)nn1C(C)(C)C
InChIKey: DMXNQEWPPDGKGK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 315.37, ALogP 2.97, HBA 5, HBD 1, PSA 65.38, QED 0.93
Compound (SMILES): CCCCOC(=O)c1ccc(-n2nnc3c(sc4nc(C)cc(C)c43)c2=O)cc1
InChIKey: ZTWZECZVCKLIQK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 408.48, ALogP 3.96, HBA 8, HBD 0, PSA 86.97, QED 0.37
Compound (SMILES): CCCc1cc(C(=O)Cc2nc3ccccc3s2)c(O)cc1O
InChIKey: MZJUMUKBAFVSPJ-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 327.41, ALogP 4.09, HBA 5, HBD 2, PSA 70.42, QED 0.69
Compound (SMILES): CCc1ccc(/C=C2/SC(=S)NC2=O)cc1
InChIKey: SVXDHPADAXBMFB-JXMROGBWSA-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 = 10322.5 nM (pChEMBL 4.989999771118164)
Descriptors: MW 249.36, ALogP 2.74, HBA 3, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(Br)cc3)c2)cc1
InChIKey: CQMFBTVOBDDUTJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 475.32, ALogP 4.2, HBA 4, HBD 3, PSA 112.57, QED 0.49
Compound (SMILES): COc1ccc(C(C)=O)c2c1OCCO2
InChIKey: LIISVGFUOAKAKX-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 208.21, ALogP 1.67, HBA 4, HBD 0, PSA 44.76, QED 0.69
Compound (SMILES): Cc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c(C)n1-c1ccccc1
InChIKey: MASKBSGRIZLZIK-YERBQUFUSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.51, ALogP 2.72, HBA 7, HBD 1, PSA 107.95, QED 0.59
Compound (SMILES): Cc1ccc(CSCCNC(=O)CCSc2ccccc2)cc1
InChIKey: GEBHFAAXBXOTSH-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 345.53, ALogP 4.53, HBA 3, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): CCC(C(=O)Nc1ccccc1OC)n1nc(C)c2sc3ccccc3c2c1=O
InChIKey: QAHHSNJYBJHYCJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 407.5, ALogP 4.52, HBA 6, HBD 1, PSA 73.22, QED 0.53
Compound (SMILES): O=C1NC(=S)N(C2CCCCC2)C(=O)/C1=C\NN1CCOCC1
InChIKey: HNVLCFOMUOAXBJ-BENRWUELSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 338.43, ALogP 0.28, HBA 6, HBD 2, PSA 73.91, QED 0.44
Compound (SMILES): CC(C)N1CC(C(=O)Nc2nc3ccccc3s2)CC1=O
InChIKey: AJVMJYXSVRPXDS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.39, ALogP 2.49, HBA 4, HBD 1, PSA 62.3, QED 0.95
Compound (SMILES): CC(C)Cn1c(N)c(C=O)c(=O)n(C)c1=O
InChIKey: YQEUPOYACKBOGQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 225.25, ALogP -0.4, HBA 6, HBD 1, PSA 87.09, QED 0.71
Compound (SMILES): N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1
InChIKey: NDJLFLIRRSUQRH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.48, ALogP 4.68, HBA 6, HBD 1, PSA 83.6, QED 0.45
Compound (SMILES): COc1ccc(CCNc2nc(S)nc3cc(OC)c(OC)cc23)cc1OC
InChIKey: DYTAHBUVIBYELU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.49, ALogP 3.61, HBA 8, HBD 2, PSA 74.73, QED 0.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NNc1ccccc1)C(C)C.O=CO
InChIKey: KOVXXMRTCIZELB-ZBNLYPIWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 554.69, ALogP 2.46, HBA 7, HBD 6, PSA 149.69, QED 0.14
Compound (SMILES): O=C(O)CCc1nn2cnc3sc4c(c3c2nc1=O)CCCC4
InChIKey: WLKMTVZKRSESJP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.37, ALogP 1.6, HBA 7, HBD 1, PSA 97.45, QED 0.78