lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Oc1ccccc1
InChIKey: LSSXITVLSRQODU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 337.38, ALogP 2.04, HBA 4, HBD 0, PSA 63.68, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)c2no[n+]([O-])c2C(=O)c2ccc(C)cc2)cc1
InChIKey: CGVOFIXQPPAKLP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.32, ALogP 2.39, HBA 5, HBD 0, PSA 87.11, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)c1ccccc1
InChIKey: GEHWGERCVXYQRY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 273.34, ALogP 4.61, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)N3CCc4ccccc43)n2C)c1
InChIKey: UPKKDLAZTDHQOA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 394.5, ALogP 3.38, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): Cl.N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
InChIKey: AVRXPIQGQAHQTQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 505.46, ALogP 4.18, HBA 4, HBD 10, PSA 167.58, QED 0.14
Compound (SMILES): O=C(CCN1CCCCC1)c1csc2ccccc12
InChIKey: IVQOCTZDCXKGHW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 273.4, ALogP 3.96, HBA 3, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): Cc1ccccc1Cn1nnc(C(=O)Nc2ccc3c(c2)OCCO3)c1N
InChIKey: XBBKCRTUGBPZHK-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 365.39, ALogP 2.24, HBA 7, HBD 2, PSA 104.29, QED 0.73
Compound (SMILES): Cc1cc(N2CCN(c3ccccc3)CC2)nc(-c2ccccc2O)n1
InChIKey: VRCXDZJKAPUFGZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.43, ALogP 3.48, HBA 5, HBD 1, PSA 52.49, QED 0.79
Compound (SMILES): O=C(CC1(O)C(=O)Nc2ccccc21)c1ccc(-n2cccc2)cc1
InChIKey: XCAPTWNBIYWLQS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.36, ALogP 2.89, HBA 4, HBD 2, PSA 71.33, QED 0.72
Compound (SMILES): CCOC(=O)c1c(NC(=O)Cn2nnc(-c3ccccc3)n2)sc(C(C)=O)c1C
InChIKey: WJJXNBRIYRNCTB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 413.46, ALogP 2.73, HBA 9, HBD 1, PSA 116.07, QED 0.47
Compound (SMILES): Cc1cc(NC(=S)NC(=O)c2ccco2)c2ccccc2n1
InChIKey: FZSZRRRHEUOUQX-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 311.37, ALogP 3.26, HBA 4, HBD 2, PSA 67.16, QED 0.71
Compound (SMILES): Nc1ccc(-c2cc(-c3ccc(N)cc3)nc(-c3ccccc3)n2)cc1
InChIKey: XGENNWJCOQVWER-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.41, ALogP 4.64, HBA 4, HBD 2, PSA 77.82, QED 0.53
Compound (SMILES): CC1CN(C(S)=Nc2ccc(SC(F)F)cc2)CC(C)O1
InChIKey: FJFUVQACQAPOBV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.44, ALogP 4.03, HBA 3, HBD 1, PSA 24.83, QED 0.39
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)c1ccccc1Br
InChIKey: UDTSKPWWLQDQEQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.18, ALogP 2.53, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CC1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)CC1
InChIKey: OHAJKDGPZDQWOW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.51, ALogP 1.91, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccco3)sc2c1.O=C(O)C(=O)O
InChIKey: BFKHWWHNVKPKPG-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 420.45, ALogP 4.88, HBA 7, HBD 1, PSA 96.78, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccccc32)c(C)c1
InChIKey: BJIBNWSFXMJKPV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.44, ALogP 3.06, HBA 6, HBD 1, PSA 86.24, QED 0.55
Compound (SMILES): CCc1nc(-c2cc3ccc(C)cc3nc2O)no1
InChIKey: DBNAKINIEHEVIH-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 255.28, ALogP 2.86, HBA 5, HBD 1, PSA 72.04, QED 0.76
Compound (SMILES): CCOC(=O)c1sc(=S)n(C)c1NC(=O)c1ccccc1C
InChIKey: FJDITQFSOLIXQG-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 336.44, ALogP 3.55, HBA 6, HBD 1, PSA 60.33, QED 0.68
Compound (SMILES): Cc1ccc(N=C(S)N2CCC(N(C)CC3CCCO3)CC2)cc1
InChIKey: HMCBMPAFUUTVPX-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 347.53, ALogP 3.49, HBA 3, HBD 1, PSA 28.07, QED 0.51
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC
InChIKey: XDEODLUUNMJEIT-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 442.52, ALogP 4.87, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): COc1ccccc1CN1CCCCC1C(=O)O
InChIKey: QGAXUFYVQFXXON-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 249.31, ALogP 2.13, HBA 3, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): Cc1cc(C)c2c(c1)OC(O)(C(F)F)CC2=O
InChIKey: KTGDBOSVPWIRTE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 242.22, ALogP 2.22, HBA 3, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): COc1ccc(CNC(=O)C(c2cccs2)N(C(=O)c2csnn2)C2CC2)cc1
InChIKey: QWEAYGBNBYCHCF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.54, ALogP 3.27, HBA 7, HBD 1, PSA 84.42, QED 0.6
Compound (SMILES): COC(=O)c1cc2c(C)c(C)c3ccccn3c-2c1C(=O)OC
InChIKey: WEBZFFLTBUZLOY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 311.34, ALogP 3.23, HBA 5, HBD 0, PSA 57.01, QED 0.68
Compound (SMILES): Cc1cccc(CN2CCCC(C(=O)N3CCCCC3)C2)c1.O=C(O)C(=O)O
InChIKey: HDGWSSALZSXGDS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 300.45, ALogP 3.22, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): COCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1
InChIKey: AMVNHHYEXVDHDN-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 362.45, ALogP 2.56, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): COC(=O)C1C(=O)C2=C(CC1C)N=C(C)/C(=C(/O)OC(C)C)C2c1ccc(C)o1
InChIKey: UXRQBTIHZAIGTD-OQKWZONESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.46, ALogP 3.99, HBA 7, HBD 1, PSA 98.33, QED 0.47
Compound (SMILES): N=C(NOC(=O)N1CCOCC1)c1ccccc1
InChIKey: WSRKXIGHYVUSNH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 249.27, ALogP 0.99, HBA 4, HBD 2, PSA 74.65, QED 0.44
Compound (SMILES): COc1ccc(-c2onc3ccc(Cl)cc23)cc1
InChIKey: NDPZKSDUMMEMSO-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 259.69, ALogP 4.16, HBA 3, HBD 0, PSA 35.26, QED 0.69
Compound (SMILES): CN(C(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C1CCS(=O)(=O)C1
InChIKey: URVRJYLSUVXWBC-AATRIKPKSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 517.61 nM (pChEMBL 6.289999961853027)
Descriptors: MW 382.39, ALogP 0.8, HBA 7, HBD 0, PSA 123.89, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(NC(C)=O)c(NC(C)=O)c2)cc1
InChIKey: OPPDDQHQRUDQQH-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.37, ALogP 3.35, HBA 4, HBD 3, PSA 96.53, QED 0.78
Compound (SMILES): Cc1cc(C)nc(NC(=N)Nc2ccc(OCCC(C)C)cc2)n1
InChIKey: NJRVSPYIBGUOCS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 327.43, ALogP 3.98, HBA 4, HBD 3, PSA 82.92, QED 0.55
Compound (SMILES): COc1ccc(C(=O)C2CCCN(Cc3ccccn3)C2)c(OC)c1
InChIKey: SMWBDIITFIERET-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 340.42, ALogP 3.19, HBA 5, HBD 0, PSA 51.66, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2cccc(F)c2)nc1
InChIKey: XCPWQBLVKVCPIH-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 233.2, ALogP 2.87, HBA 4, HBD 1, PSA 68.06, QED 0.65
Compound (SMILES): COc1ccc(N2CCN(C3=C(Cl)C(=O)N(c4cccc(C)c4)C3=O)CC2)cc1
InChIKey: WYGDKGPRXVZBBT-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.89, ALogP 3.15, HBA 5, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): CCn1c2ccc(C)cc2c2nc3cc(C(=O)O)ccc3nc21
InChIKey: MZNYOAZIVDKGQI-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 305.34, ALogP 3.76, HBA 4, HBD 1, PSA 68.01, QED 0.61
Compound (SMILES): CCCOP(=O)(OCCC)C(Nc1cccc(C(F)(F)F)c1)c1ccc(C)cc1
InChIKey: FVCVQWUTOOUNMO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.42, ALogP 7.17, HBA 4, HBD 1, PSA 47.56, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)CN(c2ccccc2OC)S(C)(=O)=O)c(OC)c1
InChIKey: LBMUTFRFZMVWQB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.45, ALogP 2.12, HBA 6, HBD 1, PSA 94.17, QED 0.74
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cccnc3s2)cc1)c1cc(F)ccc1F
InChIKey: IWYIWEUNCZKSDU-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 403.44, ALogP 4.44, HBA 5, HBD 1, PSA 71.95, QED 0.55
Compound (SMILES): O=C1CSC(c2ccc([N+](=O)[O-])cc2)N1Cc1ccccc1
InChIKey: WJURWESBBCDFET-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 314.37, ALogP 3.37, HBA 4, HBD 0, PSA 63.45, QED 0.64
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cccnc2)cc1
InChIKey: DFZSQLCXLYAYBQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.31, ALogP 3.46, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)NCC(=O)OCC(=O)c1ccc(Br)cc1
InChIKey: MVIGKCNFOQLCAI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.25, ALogP 1.59, HBA 6, HBD 1, PSA 109.85, QED 0.38
Compound (SMILES): COc1ccc(CCNC(=O)CCCCCn2c(SCC(N)=O)nc3cc4c(cc3c2=O)OCO4)cc1OC
InChIKey: WPXJTKDGWUMGST-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 556.64, ALogP 2.64, HBA 10, HBD 2, PSA 144, QED 0.17
Compound (SMILES): O=C(CSc1nc2ccccc2nc1SCC(=O)N1CCOCC1)N1CCOCC1
InChIKey: YADGZXNEJMADMN-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 448.57, ALogP 1.53, HBA 8, HBD 0, PSA 84.86, QED 0.62
Compound (SMILES): Cc1cccc(N2CSC3=C(C#N)C(c4ccc(C)o4)CC(=O)N3C2)c1
InChIKey: QYQBEBDQFITWNP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.46, ALogP 4.12, HBA 5, HBD 0, PSA 60.48, QED 0.8
Compound (SMILES): CC(=O)/C(=C/c1ccc(N(C)C)cc1)C(=O)c1ccccc1
InChIKey: FKIAMBAPWGKHRW-AQTBWJFISA-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 293.37, ALogP 3.61, HBA 3, HBD 0, PSA 37.38, QED 0.37
Compound (SMILES): c1ccc(-c2cccc(-c3ccccc3)n2)cc1
InChIKey: PJUOHDQXFNPPRF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 231.3, ALogP 4.42, HBA 1, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): CCCN(C(=O)COC(=O)COc1c(C)cccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: PDYLCADAHCVPHR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 494.55, ALogP 2.15, HBA 8, HBD 2, PSA 136.72, QED 0.41
Compound (SMILES): CSc1nc(N)nc(SCC(=O)c2ccc(C)cc2)c1C#N
InChIKey: LFUSAKNAGIZNBU-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 330.44, ALogP 2.94, HBA 7, HBD 1, PSA 92.66, QED 0.51
Compound (SMILES): CC12CCC(C(=O)Nc3ccc4c(c3)OCCO4)(OC1=O)C2(C)C
InChIKey: DHFWDKOGDKMLNH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.37, ALogP 2.52, HBA 5, HBD 1, PSA 73.86, QED 0.84
Compound (SMILES): Cc1nc2ccc(N=C(S)N3CCC(C)CC3)cc2nc1C
InChIKey: GLRJYEQAQWEQIO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.46, ALogP 3.9, HBA 3, HBD 1, PSA 41.38, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)N2CCCCCC2)cc1
InChIKey: VPJVCEHKTPDXRS-HMMYKYKNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.46, ALogP 3.56, HBA 3, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): COc1ccc(N2C(=O)C(CC(=O)Nc3ccc(Cl)cc3)N(NC(=O)c3cccc(F)c3)C2=S)cc1
InChIKey: WNWVNMJNMQMXEJ-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 526.98, ALogP 4.16, HBA 5, HBD 2, PSA 90.98, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C)c1
InChIKey: NYJKIJCDHJIGDE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 395.44, ALogP 3.42, HBA 7, HBD 1, PSA 86.36, QED 0.41
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1nnc(COC(=O)c2ccc(O)cc2)o1
InChIKey: HOTSOFLKGCGSIQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 377.36, ALogP 3.76, HBA 8, HBD 1, PSA 111.48, QED 0.52
Compound (SMILES): CCCCN(CCCC)CCCNC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIKey: NFCSSFISTZLVNQ-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 458.07, ALogP 6.64, HBA 4, HBD 1, PSA 45.23, QED 0.31
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1N=C(S)Nc1cc(Cl)ccc1OC
InChIKey: NQHQOFCLNZOOOA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.88, ALogP 4.18, HBA 6, HBD 2, PSA 78.38, QED 0.32
Compound (SMILES): CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)CCN2CCCC2=O)C1
InChIKey: XXCIKBNRFOMQNX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 398.48, ALogP 3.15, HBA 4, HBD 1, PSA 67.23, QED 0.84
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2
InChIKey: ZOKBZLKOGBOQGT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.95, ALogP 5.09, HBA 3, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): CC(NC(=O)Nc1ccc(Cl)cc1)C(c1cccs1)N1CCOCC1
InChIKey: RXORUYSBLFGGNO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 379.91, ALogP 3.99, HBA 4, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): CCC1=Nc2cc(C(=O)NCc3ccccc3OC)ccc2Sc2ccc(Cl)cc21
InChIKey: HEJVJEHFRMBFDU-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 436.96, ALogP 6.27, HBA 4, HBD 1, PSA 50.69, QED 0.51
Compound (SMILES): CN(/N=C\c1ccccc1O)c1ccc2ccccc2n1
InChIKey: CFYWZXMOVDVVDV-PDGQHHTCSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 277.33, ALogP 3.41, HBA 4, HBD 1, PSA 48.72, QED 0.59
Compound (SMILES): Cc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)s1
InChIKey: CPUWWLJPNWKXPE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 409.88, ALogP 2.52, HBA 8, HBD 1, PSA 114.8, QED 0.64
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1
InChIKey: GWMBGFMCHJODAT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 490.97, ALogP 5.26, HBA 6, HBD 2, PSA 89.01, QED 0.25
Compound (SMILES): CS(=O)(=O)NCCC1=CCCCC1
InChIKey: XYVBRYYVZLGPMT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 203.31, ALogP 1.43, HBA 2, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(/N=N\c3cccc4ccccc34)c(O)ccc2c1
InChIKey: HOQKGCIZHZIZQS-DQRAZIAOSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 458.47, ALogP 4.61, HBA 7, HBD 3, PSA 153.69, QED 0.3
Compound (SMILES): CN(CCOc1ccc(Cl)cc1)C(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIKey: DXFNPBZDNHNLNO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 379.84, ALogP 2.04, HBA 4, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): C=CCN(C(=O)CNS(=O)(=O)c1ccccc1)C(C(=O)NCCOC)c1cccnc1
InChIKey: SKQQUBWIIURKRB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 446.53, ALogP 0.88, HBA 6, HBD 2, PSA 117.7, QED 0.37
Compound (SMILES): O=C(NC1CCCCCCC1)NC1CCCCC1
InChIKey: LITYOAMZVKPAFJ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D379
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 252.4, ALogP 3.73, HBA 1, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)NC3CCCCCCC3)ccc2n(C)c1=O
InChIKey: ZEHNAOMHXMQQTE-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 450.56, ALogP 1.13, HBA 7, HBD 2, PSA 119.27, QED 0.68
Compound (SMILES): O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1cnc(O)nc1O
InChIKey: PRPWDGGRSXHOSP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.22, ALogP 3.07, HBA 6, HBD 3, PSA 95.34, QED 0.76
Compound (SMILES): C=CC1CC=CCC1
InChIKey: BBDKZWKEPDTENS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 108.18, ALogP 2.53, HBA 0, HBD 0, PSA 0, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)Nc2cccnc2)c1
InChIKey: GKIAWSXZHIOODH-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 243.27, ALogP 2.73, HBA 3, HBD 2, PSA 63.25, QED 0.87
Compound (SMILES): O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(CCCO)C4=O)cc2C(=O)N1CCCO
InChIKey: OKOJUPPPUBUWTB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.41, ALogP 1.44, HBA 7, HBD 2, PSA 124.45, QED 0.61
Compound (SMILES): NC(=NO)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: SQQUHJREVOAAOE-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 261.31, ALogP 2.09, HBA 4, HBD 3, PSA 87.71, QED 0.34
Compound (SMILES): CCCOc1ccc(CCCN=C(N)N)cc1Cl.O=S(=O)(O)O
InChIKey: HTSFZJGVHYKOSO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.78, ALogP 2.33, HBA 2, HBD 2, PSA 73.63, QED 0.45
Compound (SMILES): COc1ccc2c(c1)nc(SCC(=O)c1cccs1)n2C
InChIKey: PTJGQPXQMWCMOM-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 318.42, ALogP 3.62, HBA 6, HBD 0, PSA 44.12, QED 0.53
Compound (SMILES): CCOC(=O)N1CCN(c2c(N3CCOCC3)c(=O)c2=O)CC1
InChIKey: JOFYMDYXGCCURW-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 323.35, ALogP -0.6, HBA 7, HBD 0, PSA 79.39, QED 0.69
Compound (SMILES): CSc1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1
InChIKey: ZTZFBDBMJQSZBB-WEVVVXLNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.39, ALogP 4.83, HBA 3, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1
InChIKey: XPANSSDLZQUSRD-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 319.34, ALogP 2.22, HBA 3, HBD 1, PSA 65.64, QED 0.92
Compound (SMILES): Cc1cc(C)c2oc(-c3cccc(N)c3)nc2c1
InChIKey: WZPIBINNNLSKNQ-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 238.29, ALogP 3.69, HBA 3, HBD 1, PSA 52.05, QED 0.66
Compound (SMILES): O=C(COC(=O)c1ccc(Br)o1)Nc1ccc(Br)cc1
InChIKey: RZNIVDXCGXALNJ-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 403.03, ALogP 3.6, HBA 4, HBD 1, PSA 68.54, QED 0.79
Compound (SMILES): O=C(OCc1cc2ccccc2nc1O)c1cccnc1
InChIKey: HXPNZMFYASDBMH-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 280.28, ALogP 2.69, HBA 5, HBD 1, PSA 72.31, QED 0.75