lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(O)c2c(=O)cc(-c3cccc(Cl)c3)oc12)c1cccc(Cl)c1
InChIKey: IOYQVNCKQRFOEG-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 426.26, ALogP 5.72, HBA 4, HBD 2, PSA 79.54, QED 0.41
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1nnc(-c2ccccc2)o1
InChIKey: AHXPXYZKYKABPJ-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 298.28, ALogP 3.52, HBA 4, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): COc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)c2ccccc2n1
InChIKey: IGAJWUIFDUDIPE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 453.57, ALogP 6.22, HBA 5, HBD 1, PSA 75.01, QED 0.4
Compound (SMILES): CCNc1nc(OC)nc(N2CCC(Cc3ccccc3)CC2)n1
InChIKey: URIZHJIIRUNCCY-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 327.43, ALogP 2.77, HBA 6, HBD 1, PSA 63.17, QED 0.88
Compound (SMILES): CCCCC(O)(CCN1CCOCC1)c1ccc(Cl)cc1.Cl
InChIKey: KKCWAVVBDYZONJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.85, ALogP 3.44, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): CC(C)C(=O)Nc1cccc(-c2cn3ccccc3n2)c1
InChIKey: YBXQUQZIYFPVLW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.34, ALogP 3.6, HBA 3, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1
InChIKey: DSLPDKHQCACEMR-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 374.45, ALogP 2.62, HBA 6, HBD 1, PSA 92.26, QED 0.69
Compound (SMILES): CCN(CCCNC(=O)CN1N=C(c2ccc(C)cc2)CCC1=O)c1ccccc1
InChIKey: SSVGKXNLKSYWSO-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 406.53, ALogP 3.35, HBA 4, HBD 1, PSA 65.01, QED 0.65
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3cc(C)ccc3[nH]2)cc([N+](=O)[O-])c1O
InChIKey: MEMKDJAGJLJEOO-WUXMJOGZSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.33, ALogP 3.56, HBA 6, HBD 2, PSA 125.07, QED 0.42
Compound (SMILES): CCN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21
InChIKey: LJBZQMMJNUHJOW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 353.37, ALogP 2.28, HBA 5, HBD 1, PSA 76.07, QED 0.85
Compound (SMILES): Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccc(F)cc3F)sc2n1
InChIKey: GXNJYRPXEMKQMP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.54, ALogP 4.56, HBA 7, HBD 1, PSA 74.25, QED 0.46
Compound (SMILES): Nc1c(C(=O)c2ccccc2)sc(Nc2ccccc2)c1S(=O)(=O)c1ccccc1
InChIKey: KXIHLSXESJZGGI-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 434.54, ALogP 5.14, HBA 6, HBD 2, PSA 89.26, QED 0.41
Compound (SMILES): Brc1ccc(-c2nn3c(-c4ccco4)nnc3s2)o1
InChIKey: SMGFRJZXRIDDIV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 58030 nM (pChEMBL 4.239999771118164)
Descriptors: MW 337.16, ALogP 3.47, HBA 7, HBD 0, PSA 69.36, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)CNS(=O)(=O)c2ccc(Br)cc2Cl)cc1
InChIKey: NAUCDNYWBKOFCW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 546.83, ALogP 2.33, HBA 6, HBD 2, PSA 121.88, QED 0.47
Compound (SMILES): Cc1noc(C)c1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: HJUUREWBYAPZAZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.44, ALogP 2.72, HBA 5, HBD 1, PSA 92.51, QED 0.9
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C/c2c[nH]c3ccccc23)C1=O
InChIKey: WMPXHSAJCUSKCF-LCYFTJDESA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 311.34, ALogP 2.43, HBA 3, HBD 2, PSA 82.27, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)cc1
InChIKey: WNZCGRBPDNNMRP-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 508.58, ALogP 4.55, HBA 6, HBD 2, PSA 100.63, QED 0.36
Compound (SMILES): COc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: CAAONFUFSWEJAT-CYBMUJFWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.81, ALogP 2.69, HBA 7, HBD 0, PSA 79.13, QED 0.7
Compound (SMILES): Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: PIZYKAHKGPBDEX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 497.62, ALogP 1.26, HBA 9, HBD 1, PSA 121.16, QED 0.56
Compound (SMILES): Cc1cc(=O)n(CC2CC(c3ccc(Br)cc3)=NO2)c2ccccc12
InChIKey: ZXAOJUCCSILQMT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.27, ALogP 4.27, HBA 4, HBD 0, PSA 43.59, QED 0.66
Compound (SMILES): CCOC(=O)CSc1nnnn1-c1cc(OC)c(Cl)cc1OC
InChIKey: WCKWPAUKQZTVJV-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 358.81, ALogP 1.99, HBA 9, HBD 0, PSA 88.36, QED 0.55
Compound (SMILES): O=C(NCCc1cccc(Cl)c1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: RWNJUTKSCKYFRT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.18, ALogP 3.87, HBA 3, HBD 1, PSA 72.24, QED 0.66
Compound (SMILES): CCCCN(CCCC)c1nc2ccccc2nc1/C(C#N)=C(/O)OCC
InChIKey: ZQOCCEOSCJOTLA-PGMHBOJBSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 368.48, ALogP 4.82, HBA 6, HBD 1, PSA 82.27, QED 0.48
Compound (SMILES): CCCN(CCC)C(=O)CC(c1ccccc1)c1cc(C)ccc1O
InChIKey: XPLXRMQVDLNJAX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.48, ALogP 4.87, HBA 2, HBD 1, PSA 40.54, QED 0.75
Compound (SMILES): COc1cc(-c2nnn(CC(=O)NCc3ccccc3)n2)cc(OC)c1OC
InChIKey: DKRPEDIMLJBUJA-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 383.41, ALogP 1.68, HBA 8, HBD 1, PSA 100.39, QED 0.63
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccc(F)cc3)CC1)n2CCCc1ccccc1
InChIKey: YXCSMCWVUAHVDC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 476.56, ALogP 2.52, HBA 7, HBD 1, PSA 79.16, QED 0.44
Compound (SMILES): CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCCc4ccccc43)nnc12
InChIKey: FJWOIIJRZHNQDP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.51, ALogP 3.14, HBA 7, HBD 0, PSA 72.5, QED 0.48
Compound (SMILES): CC1CCC(NC(=O)CN(C)CC(=O)Nc2ccc(F)cc2)CC1
InChIKey: WYQGPKQHZYXTJL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.42, ALogP 2.39, HBA 3, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3nc4c(c(Nc5ccccc5OC)c3c2)CCCC4)c(OC)c1
InChIKey: MSEXCOKBAQVQJD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 483.57, ALogP 6.14, HBA 6, HBD 2, PSA 81.71, QED 0.33
Compound (SMILES): CC(C)CCNC(=O)C(C)N(C(=O)c1snc(C(N)=O)c1N)c1cnc2ccccc2c1
InChIKey: IXBBTCUPZSTCSL-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 454.56, ALogP 2.57, HBA 7, HBD 3, PSA 144.3, QED 0.48
Compound (SMILES): O=C(O)CC12CSc3nc(O)sc3C1c1ccccc1OC2=O
InChIKey: WWOHJZXAWSYQOP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.39, ALogP 2.47, HBA 7, HBD 2, PSA 96.72, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Cn2ncn3nc(-c4cccs4)cc3c2=O)CC1
InChIKey: XIWSHFNOSAETKB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.46, ALogP 0.92, HBA 9, HBD 0, PSA 102.04, QED 0.63
Compound (SMILES): CCCCOc1ccc(-c2nnn(CC(=O)Nc3ncc(CC(=O)OCC)s3)n2)cc1
InChIKey: IRZHWAKXYKJKOX-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 444.52, ALogP 2.72, HBA 10, HBD 1, PSA 121.12, QED 0.35
Compound (SMILES): CCOC(=O)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CCCC2=O
InChIKey: SOSMNDPLNAADOJ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 345.78, ALogP 3.19, HBA 5, HBD 0, PSA 65.37, QED 0.8
Compound (SMILES): CC1CCN(C(=S)c2cn(Cc3cccc(F)c3)c3ccccc23)CC1
InChIKey: OIGUGSPOKAOCHK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.51, ALogP 5.24, HBA 2, HBD 0, PSA 8.17, QED 0.59
Compound (SMILES): COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(Cl)cc1
InChIKey: QQUVJBKLZUNMRK-JYFHCDHNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 517.03, ALogP 5.99, HBA 4, HBD 1, PSA 67.87, QED 0.39
Compound (SMILES): COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2cn(C)cn2)CC1
InChIKey: XRHMTNYPUGCGOO-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 392.48, ALogP 1.15, HBA 6, HBD 1, PSA 93.53, QED 0.8
Compound (SMILES): COc1cc(CN2CCN(C(=O)c3ccccc3F)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIKey: RYDHMQGKNQLGDC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.44, ALogP 2.81, HBA 5, HBD 0, PSA 51.24, QED 0.76
Compound (SMILES): CCc1ccc(NC(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIKey: DSOCEFQSCSUJPA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 346.46, ALogP 6.08, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 22048.05 nM (pChEMBL 4.659999847412109)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Cc1ccc2c(n1)CC(C)(C)CC2=O
InChIKey: NFYVZLSUTSXLEN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 189.26, ALogP 2.55, HBA 2, HBD 0, PSA 29.96, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccc(Cl)cc4)nn3C2c2cccc(OC)c2OC)cc1
InChIKey: QHXRGEXNSJILNE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 578.09, ALogP 6.18, HBA 9, HBD 2, PSA 99.53, QED 0.23
Compound (SMILES): O=C(NCc1ccco1)C1CCCN1C(=O)Nc1ccc(Br)cc1
InChIKey: KZODSJBKKCICGT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.25, ALogP 3.35, HBA 3, HBD 2, PSA 74.58, QED 0.84
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ccc(C(=O)O)cc2)[nH]1
InChIKey: ZDAWBHLKHKTFHS-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 292.32, ALogP 1.54, HBA 5, HBD 3, PSA 107.97, QED 0.72
Compound (SMILES): CC(=O)NNc1ncnc2c1cnn2-c1ccccc1
InChIKey: KBKIKSJHYIDZSJ-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 268.28, ALogP 1.28, HBA 6, HBD 2, PSA 84.73, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(C)cc2)cc1
InChIKey: VPZGLLHZZAAUEO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.59, ALogP 4.97, HBA 7, HBD 1, PSA 69.04, QED 0.38
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)Nc2cccc(Br)c2)CC1
InChIKey: IPCXFJOMKRXNFJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 478.41, ALogP 4.46, HBA 3, HBD 1, PSA 69.72, QED 0.71
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCc2ccccc2C1
InChIKey: WIPGNVQNHBRDJC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.51, ALogP 3.29, HBA 2, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: GDHJLWFFELBOHM-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 434.5, ALogP 3, HBA 5, HBD 3, PSA 113.18, QED 0.49
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCN3C(=O)C4C5C=CC(C5)C4C3=O)CC2)cc1
InChIKey: ASOAODJUKBBAPA-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 488.57, ALogP 0.98, HBA 7, HBD 1, PSA 116.33, QED 0.47
Compound (SMILES): CCCCn1nc(NC(=O)COC)c2cc3cc(OC)ccc3nc21
InChIKey: CCMZKNNGOOZGNA-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 342.4, ALogP 2.98, HBA 6, HBD 1, PSA 78.27, QED 0.71
Compound (SMILES): COc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccccc2Cl)ccc1O
InChIKey: MMXNXEVHSGNTQO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.87, ALogP 4.91, HBA 5, HBD 1, PSA 79.98, QED 0.48
Compound (SMILES): Cc1ccnc(NC(=O)CCCc2ccccc2)c1
InChIKey: LNQAJZPJVHSKHQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 254.33, ALogP 3.35, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)ccc1Br
InChIKey: NVRHTHNEOWSTIU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.34, ALogP 5.1, HBA 3, HBD 2, PSA 74.85, QED 0.46
Compound (SMILES): Oc1nncc(NCc2ccccc2Cl)n1
InChIKey: DZHMPJONSWOPAG-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 236.66, ALogP 1.84, HBA 5, HBD 2, PSA 70.93, QED 0.85
Compound (SMILES): COc1ccc2c3c1OC1C(O)C=CC4C(C2)[N+](C)(C)CCC341.[I-]
InChIKey: XOHPWRXWYUQDEJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.41, ALogP 1.65, HBA 3, HBD 1, PSA 38.69, QED 0.63
Compound (SMILES): O=c1cc(O)cc(/C=C\c2ccc(O)c(O)c2)o1
InChIKey: SGJNQVTUYXCBKH-IWQZZHSRSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 246.22, ALogP 1.93, HBA 5, HBD 3, PSA 90.9, QED 0.7
Compound (SMILES): O=C1COc2ccc(C(=O)COC(=O)c3cnc(Cl)c(Cl)c3)cc2N1
InChIKey: NDKCXTFQBIRVIP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 381.17, ALogP 2.76, HBA 6, HBD 1, PSA 94.59, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1nc2ccccc2[nH]1
InChIKey: LINSNJWZVMEBRR-FQEVSTJZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.54, ALogP 3.47, HBA 4, HBD 2, PSA 95.16, QED 0.63
Compound (SMILES): CCC1CCCCN1CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIKey: AWVFNYGUVLFREY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.47, ALogP 1.67, HBA 6, HBD 1, PSA 84.55, QED 0.84
Compound (SMILES): Cc1nc(Nc2ccc3c(c2)OCCO3)c2c(C)c(C)sc2n1
InChIKey: YMYWEYZGHUYDFZ-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 327.41, ALogP 4.13, HBA 6, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccccc1F)Nc1nnc(C2CC2)s1
InChIKey: JWFJAMKVRMTKSV-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 370.43, ALogP 1.86, HBA 6, HBD 2, PSA 101.05, QED 0.77
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1[nH]cnc1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: UBFPHUSCZHEFNG-SANMLTNESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 537.62, ALogP 3.46, HBA 6, HBD 2, PSA 107.63, QED 0.32
Compound (SMILES): Nn1c(S)nnc1Cc1ccccc1F
InChIKey: KRWQCLHYHCMFIO-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 224.26, ALogP 1.01, HBA 5, HBD 2, PSA 56.73, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)c(Cl)c1
InChIKey: VHPRQWUAUXARPK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.88, ALogP 3.6, HBA 4, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CC1CC(C)CN(C(=O)C(NS(=O)(=O)c2ccc(Br)s2)c2ccccc2)C1
InChIKey: RHLXPMSXWYGZQV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.44, ALogP 4.03, HBA 4, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): O=C(CCN1CCCCO1)N1CCCC(Nc2ccc(F)cc2)C1
InChIKey: MLOSICPGFIJMEX-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 335.42, ALogP 2.65, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1
InChIKey: XQBYRFLXEPDQOP-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 443.53, ALogP 2.01, HBA 5, HBD 1, PSA 96.02, QED 0.76
Compound (SMILES): O=C(OCC(=O)c1c[nH]c2ccccc12)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: NSUBLHBGKFKWSX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 440.52, ALogP 3.77, HBA 5, HBD 1, PSA 96.54, QED 0.46
Compound (SMILES): O=C(CCc1ccccc1)NCc1ccc2c(c1)OCO2
InChIKey: WPUNIJATAWVJEN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 283.33, ALogP 2.66, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NC(C)C(=O)NCc2ccccn2)c1
InChIKey: HMONNBOYMSDSBD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 347.44, ALogP 1.68, HBA 4, HBD 2, PSA 88.16, QED 0.83
Compound (SMILES): CCOc1ccc(N2C(=O)CC(N(Cc3ccco3)C(C)=O)C2=O)cc1
InChIKey: RJBUKEIOAJLJEU-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 356.38, ALogP 2.36, HBA 5, HBD 0, PSA 80.06, QED 0.74
Compound (SMILES): CC(C)N(CCc1ccncc1)C(=O)Nc1ccc(F)cc1
InChIKey: NVNNTHJVNWHFBE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 301.37, ALogP 3.71, HBA 2, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): Cc1[nH]c2ccccc2c1NC(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: DVEQLQNGYQYVRG-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 416.45, ALogP 4.26, HBA 3, HBD 2, PSA 51.37, QED 0.67
Compound (SMILES): CC1=C(C(=O)N2CCN(c3cccc(C)c3C)CC2)C2(CCCCC2)OC1=O
InChIKey: UJUVGMZIDMCEOW-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 382.5, ALogP 3.53, HBA 4, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(C)=O)nc2c1
InChIKey: ZBZDPUAUXOKZSC-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 392.46, ALogP 3.32, HBA 7, HBD 1, PSA 98.5, QED 0.62
Compound (SMILES): Cc1c(C)c2ccc(O)c(CN3CCN(C)CC3)c2oc1=O
InChIKey: TXUYOJWVBZUXFX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 302.37, ALogP 1.86, HBA 5, HBD 1, PSA 56.92, QED 0.86
Compound (SMILES): O=C(CN1CCCCC1)Nc1cccc(-n2cnnn2)c1
InChIKey: KQUNPSYZUINUOF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 286.34, ALogP 1.09, HBA 6, HBD 1, PSA 75.94, QED 0.91
Compound (SMILES): Cc1ccc(-c2cnc(C3CC3)o2)cc1S(=O)(=O)Nc1ccccc1
InChIKey: OIJPQMFNKKZFOW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.43, ALogP 4.33, HBA 4, HBD 1, PSA 72.2, QED 0.74
Compound (SMILES): COC(=O)CCN(c1ccccc1)S(=O)(=O)c1cc(-c2cc(C)no2)ccc1OC
InChIKey: OAWAVKASEAYVQK-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 430.48, ALogP 3.42, HBA 7, HBD 0, PSA 98.94, QED 0.51
Compound (SMILES): COC(=O)c1ccc(CSc2ccc3nnc(-c4cccc(F)c4)n3n2)o1
InChIKey: IMRKMKYZFYGVNV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.39, ALogP 3.6, HBA 8, HBD 0, PSA 82.52, QED 0.38
Compound (SMILES): CCn1c2c(c(=O)n3ncc(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)c13)CN(Cc1ccc(OC)cc1)CC2
InChIKey: UUGWIJCIBQSLHH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 561.09, ALogP 3.7, HBA 8, HBD 0, PSA 75.32, QED 0.36
Compound (SMILES): CCCCCCCCCc1nc2sc3c(c2c(=O)n1NC(=O)c1ccccc1[N+](=O)[O-])CC(C)(C)OC3
InChIKey: QNJMFIXYSCNJRI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 526.66, ALogP 5.89, HBA 8, HBD 1, PSA 116.36, QED 0.19
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O
InChIKey: MAOIDLFJTWYFCC-HTXNQAPBSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 458.52, ALogP 1.69, HBA 8, HBD 1, PSA 102.97, QED 0.33
Compound (SMILES): CCOc1ccccc1C1C(C(=O)N2CCCCC2)=C(C)Nc2nc3ccccc3n21
InChIKey: OJMFQRZPOXWIFA-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 416.53, ALogP 4.74, HBA 5, HBD 1, PSA 59.39, QED 0.67
Compound (SMILES): COc1cc(CNC2CCCCCCC2)c(Br)cc1OCCO.Cl
InChIKey: AEALNPBWHFBWSP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.33, ALogP 4.03, HBA 4, HBD 2, PSA 50.72, QED 0.74
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc3c(s2)-c2ccccc2SC3)c1
InChIKey: FMFBBABHLCMVOG-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 383.49, ALogP 5.29, HBA 5, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): CCOc1ccc2ccccc2c1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: LDZQSFRJWGBZEP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.46, ALogP 4.2, HBA 3, HBD 0, PSA 32.78, QED 0.7
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cnccn2c1C(=O)c1ccc(CC)cc1
InChIKey: CEZAYKUSKBBLRF-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 462.59, ALogP 3.5, HBA 7, HBD 0, PSA 102.65, QED 0.45