lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)NC(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1Cl
InChIKey: URZPBVFNZHUSQS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.91, ALogP 1.45, HBA 4, HBD 4, PSA 144.38, QED 0.51
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)n(CC(=O)N4CCN(c5ccccc5)CC4)cnc32)cc1C
InChIKey: DPVQMMNUKRTTTO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.52, ALogP 2.55, HBA 7, HBD 0, PSA 76.26, QED 0.49
Compound (SMILES): O=C(Nc1nc2c(cc3c4c(cccc42)CC3)s1)c1ccccc1Cl
InChIKey: NQJRYKNMGRCTLI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.86, ALogP 5.45, HBA 3, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): CCOc1ccc(CNc2nc3ccccc3n2C)cc1
InChIKey: GSYTVWCNCCVVPK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 281.36, ALogP 3.58, HBA 4, HBD 1, PSA 39.08, QED 0.78
Compound (SMILES): COc1cccc(-c2ccc(C#N)c(SCC(=O)NCc3ccco3)n2)c1
InChIKey: GTZCJWFZGNRHKO-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 379.44, ALogP 3.63, HBA 6, HBD 1, PSA 88.15, QED 0.63
Compound (SMILES): O=C1CCC([N+](=O)[O-])C(c2ccccc2Cl)N1
InChIKey: TYGMJKKENBLZGE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.67, ALogP 1.94, HBA 3, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): CCn1c(C(=O)NCc2ccccn2)cc2sccc21
InChIKey: KCFKYEYUCWTFAQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 285.37, ALogP 3.05, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Oc1ccccc1)C1=COCCO1
InChIKey: OSIATVBCMPLLRT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.76, ALogP 3.96, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): COc1ccc(CCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)c(OC)c1
InChIKey: YQFZYUDMFKMBQO-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 419.48, ALogP 3.02, HBA 6, HBD 1, PSA 74.49, QED 0.52
Compound (SMILES): CC1CCCN(Cc2c(O)ccc3c(O)c(-c4nc5ccccc5s4)c(=N)oc23)C1
InChIKey: IMMPVJOYMMGXIR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.52, ALogP 4.83, HBA 7, HBD 3, PSA 93.58, QED 0.44
Compound (SMILES): COc1cccc(N2CCN(c3ncc4c(n3)CCN(Cc3ccc(Br)cc3)C4)CC2)c1
InChIKey: KJYVSMZMXHWJIZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 494.44, ALogP 4.13, HBA 6, HBD 0, PSA 44.73, QED 0.53
Compound (SMILES): CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)NC1c1ccccc1
InChIKey: MQMJAUDFXYYOQG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 448.57, ALogP 3.3, HBA 5, HBD 2, PSA 73.91, QED 0.66
Compound (SMILES): NC(=O)NNc1ncc(C(F)(F)F)cc1Cl
InChIKey: HFIBUGKYTDFONQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 254.6, ALogP 1.75, HBA 3, HBD 3, PSA 80.04, QED 0.7
Compound (SMILES): Cc1cccc(OCc2nnc(SCCC(=O)O)n2-c2ccccc2)c1
InChIKey: PCDNZOXSTKPLSI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.45, ALogP 3.72, HBA 6, HBD 1, PSA 77.24, QED 0.61
Compound (SMILES): COc1ccc(CN(Cc2ccccc2)C(=O)c2ccccc2N)cc1COc1ccc(NC(C)=O)cc1
InChIKey: QJJWMOWRFIGHES-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 509.61, ALogP 5.66, HBA 5, HBD 2, PSA 93.89, QED 0.27
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCCCN2C(C)CCCC2C)c(C)o1
InChIKey: NBXBWBXEBMGWHT-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 461.63, ALogP 3.64, HBA 6, HBD 1, PSA 92.51, QED 0.57
Compound (SMILES): CCOCCCNC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIKey: ZNALEWHFNXHVMB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 266.34, ALogP 1.99, HBA 3, HBD 2, PSA 71.19, QED 0.59
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)C(=O)CCCOc2ccc(Br)cc2)cc1OCC
InChIKey: FJDWSLMXFVCCEB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 493.4, ALogP 4.5, HBA 5, HBD 1, PSA 77.1, QED 0.44
Compound (SMILES): O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC1CCCCCC1
InChIKey: AWEVAFGPTHYXOX-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 458.9, ALogP 4.48, HBA 6, HBD 1, PSA 115.61, QED 0.21
Compound (SMILES): CCC(C)[C@H]1CN=C(S)N1CCC12CC3CC(CC(C3)C1)C2
InChIKey: YDSSMLMHHCUHKK-CMPFZWEDSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 320.55, ALogP 4.61, HBA 2, HBD 1, PSA 15.6, QED 0.73
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)NCCN3CCN(c4ccccc4F)CC3)ccc21
InChIKey: UDEDRFCHZNTLMY-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 475.55, ALogP 0.48, HBA 8, HBD 1, PSA 96.65, QED 0.52
Compound (SMILES): CCOc1ccc(OCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: JGXQCYYPODXNFM-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 490.58, ALogP 2.24, HBA 7, HBD 0, PSA 102.45, QED 0.47
Compound (SMILES): COc1ccc(-c2nc3ccccc3n3c(-c4cccc(C)c4)c4c(=O)n(C)c(=O)n(C)c4c23)cc1OC
InChIKey: NHBGOTCURKYZOX-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 506.56, ALogP 4.7, HBA 8, HBD 0, PSA 79.76, QED 0.35
Compound (SMILES): COc1ccc(C2=NOC(Cn3nc(-c4ccccc4)cc3C(=O)NCc3cccc(Br)c3)C2)cc1
InChIKey: DKPDHLMYUJUMIS-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 545.44, ALogP 5.44, HBA 6, HBD 1, PSA 77.74, QED 0.32
Compound (SMILES): CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)c1
InChIKey: MNIXWTWZNOKBKZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 382.49, ALogP 4.04, HBA 4, HBD 1, PSA 68.29, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: QYUJXIHOGIEIGB-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.28, ALogP 2.53, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)C(OC)c2ccccc2)cc1Cl
InChIKey: YWKLPSRAQGDBEA-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 305.76, ALogP 3.67, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1Cl)c1ccco1
InChIKey: LNWNCPRCYKMWSG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.3, ALogP 6.31, HBA 4, HBD 2, PSA 71.34, QED 0.4
Compound (SMILES): COc1ccc(C(=O)CSc2nc(SC)ns2)cc1OC
InChIKey: XRUWXGOLQQIUDS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.47, ALogP 3.25, HBA 8, HBD 0, PSA 61.31, QED 0.57
Compound (SMILES): N#Cc1ccsc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: WAAKXTWVRTZBKU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.72, ALogP 3.43, HBA 5, HBD 1, PSA 96.03, QED 0.69
Compound (SMILES): CC(C)c1cc(-c2cc(-c3ccccc3)on2)nc(NC2CCCC2)n1
InChIKey: POEFNQTVTXTIRX-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 348.45, ALogP 5.28, HBA 5, HBD 1, PSA 63.84, QED 0.68
Compound (SMILES): CCn1cc(C(=O)NC(C)CCc2ccccc2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: MQAHFPQBNYCFGS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 455.58, ALogP 3.02, HBA 5, HBD 1, PSA 88.48, QED 0.57
Compound (SMILES): COc1ccc(OC)c(NC(=O)CCN2CCCC(C)C2)c1.Cl
InChIKey: NNTGPGSUMPKHED-UHFFFAOYSA-N
Target: 14-3-3 protein gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P61981
Assay: PUBCHEM_BIOASSAY: 14-3-3 protein interaction modulators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 422 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.41, ALogP 2.76, HBA 4, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): CCCCC(=O)Nc1cc(C(=O)NCCc2ccccc2)ccc1Cl
InChIKey: JSNMRQNFXPVBTQ-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 358.87, ALogP 4.44, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): O=C(O)Cn1nnc(-c2cccs2)n1
InChIKey: NNHMUJJDSOKCSH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 210.22, ALogP 0.49, HBA 6, HBD 1, PSA 80.9, QED 0.8
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: YHWFKKKGWXFPER-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 337.42, ALogP 2.6, HBA 3, HBD 1, PSA 52.65, QED 0.93
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: PSCFGEZRGDHAIB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 400.23, ALogP 4.75, HBA 4, HBD 1, PSA 68.54, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NC(=S)N1CCN(Cc2ccccc2)CC1
InChIKey: AYYSUZDYGPZSEB-DHZHZOJOSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 383.49, ALogP 3.06, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3nc4ccccc4s3)c(C)c2)cc1OC
InChIKey: ZCGLEHLQJNZKND-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 418.52, ALogP 5.47, HBA 5, HBD 1, PSA 60.45, QED 0.45
Compound (SMILES): CCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIKey: ZJPIPBWEKWTHNL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.52, ALogP 3.35, HBA 4, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): Cc1ccc(CC2C(=O)N(c3ccc(C)cc3)C(=O)C2C)cc1
InChIKey: ZMUVORCGKJLUTQ-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 307.39, ALogP 3.67, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): Brc1ccccc1-c1nnc2sc(-c3ccc4c(c3)OCCO4)nn12
InChIKey: ZYVOGSJKUFUMPW-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 415.27, ALogP 4.05, HBA 7, HBD 0, PSA 61.54, QED 0.49
Compound (SMILES): Cc1ccn2c(=O)nc(SCC(=O)N3N=C(c4cccs4)CC3c3ccc(F)cc3)nc2c1
InChIKey: MKZHSUBBUFHYBD-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 479.56, ALogP 4.07, HBA 8, HBD 0, PSA 79.93, QED 0.4
Compound (SMILES): COc1cccc(CNC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1
InChIKey: QEJBPJAGRHMGQI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.84, ALogP 3.18, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1
InChIKey: PANFBTSGFYMSRJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 499.57, ALogP 3.82, HBA 6, HBD 1, PSA 87.24, QED 0.59
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCc4cccs4)oc3nc2c1
InChIKey: LAZYARUZYWVZOD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.39, ALogP 3.98, HBA 5, HBD 1, PSA 64.36, QED 0.61
Compound (SMILES): CCOC(=O)CSc1nc2ccc(NC(=O)COc3ccc(F)cc3)cc2s1
InChIKey: PQLUYBCXMDIGJT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 420.49, ALogP 4.11, HBA 7, HBD 1, PSA 77.52, QED 0.44
Compound (SMILES): CCCCCCCc1cc2ccccc2c(=O)o1
InChIKey: DFVPDFCDMNLMNP-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 244.33, ALogP 4.31, HBA 2, HBD 0, PSA 30.21, QED 0.71
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCc3ccc4c(c3)OCO4)cc2c1
InChIKey: YTNRTJDRFDHHSV-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 324.34, ALogP 2.84, HBA 4, HBD 2, PSA 72.58, QED 0.77
Compound (SMILES): CN(C)c1ccc(C(CNC(=O)COc2ccccc2)N2CCOCC2)cc1
InChIKey: PVDDTHVJMNWKND-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 383.49, ALogP 2.32, HBA 5, HBD 1, PSA 54.04, QED 0.76
Compound (SMILES): CCN1CCN(c2csc3ccc(Cl)cc3c2=O)CC1
InChIKey: YZBBPOTUDWOGEX-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 308.83, ALogP 3.06, HBA 4, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)c2cccc(N3C(=O)C4C5CCC(C5)C4C3=O)c2)cc1
InChIKey: ZDVNCHVIPKHPLT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.44, ALogP 3.48, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1
InChIKey: SKJRXRLQRXDECP-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 399.47, ALogP 2.54, HBA 5, HBD 1, PSA 92.51, QED 0.71
Compound (SMILES): CCOc1ccc(-c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)nn1
InChIKey: JIPDQRTURCTCRJ-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 2653 nM (pChEMBL 5.579999923706055)
Descriptors: MW 400.42, ALogP 3.25, HBA 7, HBD 1, PSA 124.32, QED 0.48
Compound (SMILES): Cc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12.Cl
InChIKey: VDILCQJSDWXJFZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 548.73, ALogP 4.95, HBA 6, HBD 0, PSA 73.82, QED 0.31
Compound (SMILES): CCn1c(S)nnc1C(C)C
InChIKey: COUIQWQZEOIERG-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 171.27, ALogP 1.71, HBA 4, HBD 1, PSA 30.71, QED 0.69
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(C(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)CC2)cc1
InChIKey: UKYGGXKTVLIZNZ-OAQYLSRUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 461.6, ALogP 3.49, HBA 5, HBD 2, PSA 96.97, QED 0.62
Compound (SMILES): COC(=O)c1ccc(COC(=O)c2cccn2C)o1
InChIKey: AELLSLSWSKPRMK-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 263.25, ALogP 1.76, HBA 6, HBD 0, PSA 70.67, QED 0.79
Compound (SMILES): O=C(Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1)c1ccccc1Cl
InChIKey: LFJFZDFFYIEEEN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.97, ALogP 4.15, HBA 6, HBD 1, PSA 71.53, QED 0.59
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NCC(c1cccs1)S(=O)(=O)c1ccccc1
InChIKey: UHNDVWPQTQWVOS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.96, ALogP 4.28, HBA 4, HBD 1, PSA 63.24, QED 0.62
Compound (SMILES): CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c(=O)[nH]c1=O
InChIKey: FWNPYXCDXVJSAB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 519.67, ALogP 2.79, HBA 7, HBD 2, PSA 138.57, QED 0.52
Compound (SMILES): O=C(c1ccco1)N1CCC(N2CCN(c3ccccc3)CC2)CC1
InChIKey: SWJPXUHCJSLGLT-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 339.44, ALogP 2.71, HBA 4, HBD 0, PSA 39.93, QED 0.86
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(CN3CCCCC3)cc2)c(C)c1
InChIKey: CWJUGFJMCXYHKH-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 352.48, ALogP 4.31, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Brc1ccc2[nH]c3c(c2c1)CCC3
InChIKey: XKDWSCYYHKJAGK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 236.11, ALogP 3.42, HBA 0, HBD 1, PSA 15.79, QED 0.72
Compound (SMILES): NC(=O)CSc1nnnn1-c1ccccc1Cl
InChIKey: LVOHXFZWVBCJIU-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 269.72, ALogP 0.89, HBA 6, HBD 1, PSA 86.69, QED 0.83
Compound (SMILES): CCCCn1c(N)c(N(CCOC)C(=O)CN2CC=C(c3ccccc3)CC2)c(=O)[nH]c1=O
InChIKey: DKDSJNKWHJMBQP-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 455.56, ALogP 1.69, HBA 7, HBD 2, PSA 113.66, QED 0.56
Compound (SMILES): CCc1cccc(NC(=O)c2oc3ccc4c(c3c2C)C(=O)CC(C)(C)O4)c1
InChIKey: UQVOYSBPMAYVCD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.44, ALogP 5.3, HBA 4, HBD 1, PSA 68.54, QED 0.67
Compound (SMILES): O=C(C[S+]([O-])c1ccccc1[N+](=O)[O-])Oc1ccc(Br)cc1
InChIKey: UNRSKOJEWWAKMS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 384.21, ALogP 3.07, HBA 5, HBD 0, PSA 92.5, QED 0.26
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1
InChIKey: PEZGLNAIVFEOMJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.54, ALogP 0.96, HBA 6, HBD 2, PSA 104.81, QED 0.63
Compound (SMILES): S=C(Nc1ccccc1Cl)NC1CCCCCC1
InChIKey: INLRPEBZJVOPAX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.84, ALogP 4.35, HBA 1, HBD 2, PSA 24.06, QED 0.62
Compound (SMILES): COc1cccc(C2=NOC(C(=O)Nc3cccnc3Cl)C2)c1
InChIKey: MTWJYFKZLKCYIV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.76, ALogP 2.88, HBA 5, HBD 1, PSA 72.81, QED 0.87
Compound (SMILES): O=C1NC(=O)/C(=C/c2cc3c(cc2Br)OCO3)S1
InChIKey: ZKYVGMMEWZRAPH-MBXJOHMKSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 328.14, ALogP 2.5, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): CC(CN(C)Cc1ccccc1)OC(=O)c1cccs1.Cl
InChIKey: KJPGRBHLJCSBOS-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 289.4, ALogP 3.43, HBA 4, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1
InChIKey: YIQKINSZNZUPRE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 464.54, ALogP 2.88, HBA 7, HBD 1, PSA 122.84, QED 0.42
Compound (SMILES): Cc1ccccc1C1C(C#N)=C2N=C(N)c3c(sc4c3CCCCC4)N2C2=C1C(=O)CCC2
InChIKey: SRVDHFMQZSLUEH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.6, ALogP 5.39, HBA 6, HBD 1, PSA 82.48, QED 0.59
Compound (SMILES): COCCCN=C(S)N1CCCN(c2nc3cc(C)ccc3cc2C#N)CC1
InChIKey: KWVSMQKJLWHKMV-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 397.55, ALogP 3.25, HBA 5, HBD 1, PSA 64.75, QED 0.36
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2cccc3ccccc23)cc1
InChIKey: GYQMZPNCYZGPAH-SAPNQHFASA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 466.56, ALogP 4.07, HBA 5, HBD 1, PSA 92.78, QED 0.38
Compound (SMILES): COc1ccc(NC(=S)N2N=CCC2c2ccccc2)cc1
InChIKey: XFMOPCPDSAHVTD-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 311.41, ALogP 3.82, HBA 3, HBD 1, PSA 36.86, QED 0.87
Compound (SMILES): COc1nc(-c2ccc(Cl)cc2)ccc1-c1noc(-c2ccncc2)n1
InChIKey: SVCIGDXNMWCKKE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 364.79, ALogP 4.52, HBA 6, HBD 0, PSA 73.93, QED 0.53
Compound (SMILES): CCC(=O)N(Cc1cc2cc(OC)ccc2nc1O)c1ccc(C)cc1C
InChIKey: CKWSHQXUZCNIRR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.45, ALogP 4.51, HBA 4, HBD 1, PSA 62.66, QED 0.72
Compound (SMILES): O=S(=O)(Nc1ccccc1C(F)(F)F)c1ccc(-c2ccccn2)s1
InChIKey: YXUVRMWHTFLFMW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.4, ALogP 4.63, HBA 4, HBD 1, PSA 59.06, QED 0.71
Compound (SMILES): Cl.O=C(OC[C@@H]1CCCN2CCCC[C@H]12)c1cc2ccccc2oc1=O
InChIKey: SNEGHQYNRSFXMR-KPVRICSOSA-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 341.41, ALogP 3.21, HBA 5, HBD 0, PSA 59.75, QED 0.63
Compound (SMILES): CC(C)CCNc1ncnc2c1nnn2Cc1ccccc1Cl
InChIKey: YZWBMCWKLOBGEC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.82, ALogP 3.38, HBA 6, HBD 1, PSA 68.52, QED 0.75
Compound (SMILES): COc1ccc(-c2c3c(nc4sc(C(=O)Nc5ccccc5F)c(N)c24)CC(C)(C)CC3=O)cc1
InChIKey: JHRKRSMQVGWKOF-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 489.57, ALogP 6.1, HBA 6, HBD 2, PSA 94.31, QED 0.36
Compound (SMILES): CCOc1ccc(NC(=O)C(CC)n2c(=O)c(-c3ccccc3NC(C)=O)nc3ccccc32)cc1
InChIKey: YRVQUOYOWSBIOJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 484.56, ALogP 5.01, HBA 6, HBD 2, PSA 102.32, QED 0.37
Compound (SMILES): O=C(CCCSc1nc2ccccc2[nH]1)NCc1ccccc1Cl
InChIKey: JSAWCXDQUHZSMD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.88, ALogP 4.41, HBA 3, HBD 2, PSA 57.78, QED 0.49
Compound (SMILES): O=C(CCCc1ccccc1)N1CCN(C2CCCCC2)CC1
InChIKey: DYCKZIOBENGQCS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.47, ALogP 3.49, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CSc1ccccc1N=NC1C(=O)NN=C1C1CCN(C(C)=O)CC1
InChIKey: BUCGYWVFAPDJSR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.46, ALogP 2.61, HBA 6, HBD 1, PSA 86.49, QED 0.66
Compound (SMILES): COC(=O)C(C)[C@@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)N1CCOCC1
InChIKey: BGMDJXVXRCLPGC-VRFXOJNMSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.26, ALogP 1.74, HBA 6, HBD 0, PSA 82.14, QED 0.42