lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1[C@H]2CC3CCC2(O3)[C@@H]2OCCCN12
InChIKey: QIZJFSJXVDBGGC-KOTSIHIOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 209.24, ALogP 0.51, HBA 3, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): O=C1CC/[N+](=C\c2ccc(Cl)c(Cl)c2)[N-]1
InChIKey: LMPZWYJEHZUASK-MKMNVTDBSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 243.09, ALogP 2.64, HBA 1, HBD 0, PSA 34.18, QED 0.7
Compound (SMILES): COc1ccc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)cc1OC
InChIKey: WIIFHHAHQYCEOW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 395.43, ALogP 3.84, HBA 5, HBD 1, PSA 65.38, QED 0.71
Compound (SMILES): O=C(NCc1ccccc1)c1cc(-c2cccc(Cl)c2)on1
InChIKey: SMGWJVXTEBOAMY-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 312.76, ALogP 3.93, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCc1ccc(CN(C)Cc2nc(Cc3ccc(OC)c(OC)c3)no2)nc1
InChIKey: WLTNGCRTMLWLHU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 382.46, ALogP 3.27, HBA 7, HBD 0, PSA 73.51, QED 0.56
Compound (SMILES): CC(C)Nc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(-c3ccccc3)n2)n1
InChIKey: MGLUNDHBQSEXCM-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 395.47, ALogP 3.24, HBA 9, HBD 2, PSA 106.85, QED 0.66
Compound (SMILES): COCCN(C(=O)c1ccco1)c1nc(-c2ccccc2)cs1
InChIKey: QPALWTSFMDSVPZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.39, ALogP 3.7, HBA 5, HBD 0, PSA 55.57, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCOCC2)cc1[N+](=O)[O-]
InChIKey: PWVCXEQGHKHDHR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 450.9, ALogP 3.22, HBA 7, HBD 2, PSA 105.97, QED 0.41
Compound (SMILES): COCCCN=C(S)NNC(=O)c1cc(-c2cccnc2)nc2ccccc12
InChIKey: ZJRQVMFFOVYZOV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 395.49, ALogP 2.85, HBA 5, HBD 3, PSA 88.5, QED 0.2
Compound (SMILES): CC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2)c(=O)n3CC(=O)c2ccccc2)C1
InChIKey: ZNXTXNZLEQPOGS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 459.53, ALogP 3, HBA 7, HBD 0, PSA 81.38, QED 0.44
Compound (SMILES): Cc1ccc(-c2nc3nc(O)cc(NC(=O)c4cccs4)n3n2)cc1
InChIKey: IPPPNPFXUKJAHV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.39, ALogP 3.12, HBA 7, HBD 2, PSA 92.41, QED 0.59
Compound (SMILES): C=CCOc1ccc(C2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCN(C)C)cc1
InChIKey: LJPDIYPSIKDJHF-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 481.55, ALogP 3.12, HBA 7, HBD 2, PSA 112.17, QED 0.3
Compound (SMILES): COc1cccc(C(=O)N(Cc2ccccc2)Cc2cc3cc4c(cc3nc2O)OCCO4)c1
InChIKey: JKPROVHACJJOGR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 456.5, ALogP 4.56, HBA 6, HBD 1, PSA 81.12, QED 0.46
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)CC1
InChIKey: UGJWAIBJMPEJRV-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 439.53, ALogP 1.78, HBA 6, HBD 0, PSA 96.46, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: VPQTWMUTRDNJLV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.95, ALogP 1.65, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): Cn1c(=O)n(C/C=C/c2ccccc2)c(=O)c2c1nc1n2CCN1c1ccc(Cl)cc1
InChIKey: KVWSNCRQAORMOU-VMPITWQZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.9, ALogP 3.42, HBA 7, HBD 0, PSA 65.06, QED 0.49
Compound (SMILES): CCCCn1c(NS(=O)(=O)c2ccc(C)cc2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIKey: GSTUDAFDHQFXPN-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Dose response biochemical high throughput screening assay for inhibitors of the p97 ATPase. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 534.66, ALogP 5.33, HBA 7, HBD 1, PSA 111.02, QED 0.29
Compound (SMILES): CCOc1ccc(CCNC(=O)c2c(C)oc3ncnc(N4CCOCC4)c23)cc1
InChIKey: HQNQWQQHIFSDOO-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 410.47, ALogP 2.74, HBA 7, HBD 1, PSA 89.72, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2C(=S)NC(=O)/C2=C\c2ccc(C)cc2)cc1
InChIKey: LUNULWSLLIDRKH-LFIBNONCSA-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 352.42, ALogP 2.9, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2CC(C)C)no1
InChIKey: AYXXYNYHBHTMPX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 406.9, ALogP 3.73, HBA 7, HBD 1, PSA 90.02, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: CZRCAJXMINZMJN-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 363.48, ALogP 2.46, HBA 3, HBD 3, PSA 87.3, QED 0.72
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2cccc3ncccc23)cc(OC)c1OC.Cl
InChIKey: XCJBJLFPNOANBR-GYVLLFFHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.41, ALogP 3.81, HBA 6, HBD 1, PSA 93.47, QED 0.51
Compound (SMILES): COc1ccc(-c2oc3ncnc(N)c3c2-c2ccccc2)cc1
InChIKey: FXZGACQGWCUFQC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 317.35, ALogP 4.15, HBA 5, HBD 1, PSA 74.17, QED 0.61
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1c(C)cc(=O)oc1C
InChIKey: SDFKMZGVQGQPGL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.33, ALogP 2.36, HBA 6, HBD 1, PSA 85.61, QED 0.88
Compound (SMILES): O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CNC(=O)c1ccco1)NC1CCCCC1
InChIKey: RVRNCDPUVWGURL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.48, ALogP 2.22, HBA 6, HBD 2, PSA 110.11, QED 0.65
Compound (SMILES): O=C1CC(Nc2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: QEDXKLRXKMRXLQ-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 280.33, ALogP 2.43, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): Cc1ccc2occ(C(c3nnnn3C3CCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)c2c1
InChIKey: BSGBVAPRKIILHS-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 488.55, ALogP 3.34, HBA 9, HBD 0, PSA 110.5, QED 0.42
Compound (SMILES): COc1ccc(CNC(=O)C2CCNCC2)cc1
InChIKey: XPTKFFJDMMLAHO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 248.33, ALogP 1.31, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): C[C@@]12C(=O)Nc3cc(F)ccc3C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1
InChIKey: LGCFJQBGYSDWIH-WVIBYCHQSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  18100 nM (pChEMBL 4.742000102996826)
Descriptors: MW 428.46, ALogP 4.53, HBA 3, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCC2)c2cccs2)cc1
InChIKey: CLYUQUIAELURQL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 567.74, ALogP 4.55, HBA 7, HBD 1, PSA 112.57, QED 0.43
Compound (SMILES): COc1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2)cc(OC)c1OC
InChIKey: WJTOQUDAUQYPRC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 435.52, ALogP 4.34, HBA 6, HBD 1, PSA 74.61, QED 0.62
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1
InChIKey: BOLBJHLJTKLMGX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 484.6, ALogP 3.59, HBA 7, HBD 0, PSA 96.61, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)c1c(n2C)C(=O)CCC1
InChIKey: HUCYGURJOMKPRS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 213.28, ALogP 3.01, HBA 2, HBD 0, PSA 22, QED 0.66
Compound (SMILES): COC(=O)c1sc(S(=O)(=O)N2CCC(C)CC2)c(C(=O)OC)c1C
InChIKey: DNYSXUKEPGUKBN-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 375.47, ALogP 2.05, HBA 7, HBD 0, PSA 89.98, QED 0.75
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)NC1CC1
InChIKey: MGJSSMIIYLETCX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 242.28, ALogP 1.94, HBA 2, HBD 2, PSA 61.96, QED 0.64
Compound (SMILES): CCOC(=O)c1c(NC(NC(C)=O)C(Cl)(Cl)Cl)sc2c1CCCC2
InChIKey: CYXFEZPDYIDMJU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.75, ALogP 4.05, HBA 5, HBD 2, PSA 67.43, QED 0.43
Compound (SMILES): CCCCn1c2nc3ccccc3nc2c2c(=O)n(CCC(C)C)cnc21
InChIKey: OLQDCHRGCXVJBJ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 363.47, ALogP 4.14, HBA 6, HBD 0, PSA 65.6, QED 0.52
Compound (SMILES): CCN1C(=O)C(C(=O)c2ccccc2)SC1=S
InChIKey: JLLAFMARDKIODB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.36, ALogP 2.12, HBA 4, HBD 0, PSA 37.38, QED 0.48
Compound (SMILES): CCNc1nc(NCC)nc(C(=O)OCCO)n1
InChIKey: CTPBVGSIQCWYMX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 255.28, ALogP -0.12, HBA 8, HBD 3, PSA 109.26, QED 0.58
Compound (SMILES): COc1cccc(CNC(=O)N[C@@H](CC(C)C)C(=O)O)c1
InChIKey: DKDAWRFLUBCYLM-ZDUSSCGKSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 294.35, ALogP 1.99, HBA 3, HBD 3, PSA 87.66, QED 0.72
Compound (SMILES): O=C(c1cc(-c2ccccn2)nc2ccc(Br)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: ZQPCEFWSXOJISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 537.44, ALogP 4.21, HBA 5, HBD 0, PSA 83.47, QED 0.39
Compound (SMILES): COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C)s3)o2)cc1OC
InChIKey: FYHJJUBCUXQVBY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.5, ALogP 1.91, HBA 11, HBD 2, PSA 141.36, QED 0.46
Compound (SMILES): Cl.c1cc2n(c1)-c1c(ccc3c1OCO3)CNC2c1ccc2c(c1)OCO2
InChIKey: NGJNUZPKYGCGKY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.36, ALogP 3.13, HBA 6, HBD 1, PSA 53.88, QED 0.73
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)N2CCc3ccccc3C2)c1C
InChIKey: FVCMPRQZJZVUIX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.37, ALogP 3.03, HBA 2, HBD 1, PSA 53.17, QED 0.87
Compound (SMILES): O=C(C(F)C(F)(F)F)N1CCN(c2ccccc2)CC1
InChIKey: YKUXUOCEBMJOMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.26, ALogP 2.24, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)OCc2cc(C(C)=O)ccc2OC)c1
InChIKey: WRHDCBIHJLWBAO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.42, ALogP 2.16, HBA 6, HBD 1, PSA 98.77, QED 0.59
Compound (SMILES): CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)[C@@H](O)C(O)C1O
InChIKey: IKGXIBQEEMLURG-VASLGWLESA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 610.52, ALogP -1.69, HBA 16, HBD 10, PSA 269.43, QED 0.14
Compound (SMILES): CCOc1ccc(NC(=O)Cn2c(=O)n(CC(=O)NCCc3ccccc3)c(=O)c3sccc32)cc1
InChIKey: VKQJJDLXMIVARS-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 506.58, ALogP 2.62, HBA 8, HBD 2, PSA 111.43, QED 0.34
Compound (SMILES): CCN(C(=O)Cc1ccccc1OC)c1nnc(-c2ccncc2)s1
InChIKey: QFXPNIZPSKLIEH-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 354.44, ALogP 3.2, HBA 6, HBD 0, PSA 68.21, QED 0.68
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccccc2C)nc2sc(C)c(C)c2c1=O
InChIKey: XHXUNKAHDWIKBP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.54, ALogP 4.3, HBA 6, HBD 1, PSA 63.99, QED 0.38
Compound (SMILES): CCc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C)cc1
InChIKey: FILIKLOOCPINKT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.38, ALogP 4, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CC(CNc1nc2ccccc2n2cnnc12)c1ccccc1
InChIKey: UPXVCYGYKPGYSN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.37, ALogP 3.49, HBA 5, HBD 1, PSA 55.11, QED 0.63
Compound (SMILES): Cc1ccc(O)c(Cn2nnc3ccccc32)c1
InChIKey: LAMBIKBBPQZYDN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 239.28, ALogP 2.49, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): CCOc1ccccc1N1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC1
InChIKey: TXJMLBKNYFETGN-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 437.52, ALogP 3.32, HBA 5, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): O=c1[nH]sc2cc(F)ccc12
InChIKey: WLQRIPHXCTXOQC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 169.18, ALogP 1.73, HBA 2, HBD 1, PSA 32.86, QED 0.64
Compound (SMILES): O=C(NCCNc1ccc2ccccc2c1)c1cccn2c(=O)c3sccc3nc12
InChIKey: RTWXHIYWRZCOSR-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 414.49, ALogP 3.9, HBA 6, HBD 2, PSA 75.5, QED 0.43
Compound (SMILES): Cc1cccc(OCCCC(=O)Nc2nccs2)c1C
InChIKey: FGWRMUOPHJCPHC-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 633.9 nM (pChEMBL 6.199999809265137)
Descriptors: MW 290.39, ALogP 3.56, HBA 4, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: JTUINJHDTNXECT-OWHBQTKESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 516.58, ALogP 6.67, HBA 2, HBD 2, PSA 58.2, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(C3CCCC3)C2=O)cc1
InChIKey: JGTIFUXZSKORNG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.42, ALogP 1.68, HBA 5, HBD 3, PSA 124.68, QED 0.59
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C/c2cnc(SC)nc2)C1=O
InChIKey: DVFAGZCTJYWKDA-POHAHGRESA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.37, ALogP 1.46, HBA 6, HBD 1, PSA 92.26, QED 0.38
Compound (SMILES): Cc1occc1C(=O)Nc1c(Cl)cccc1Cl
InChIKey: TVADPXIRRHRBCI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.12, ALogP 4.15, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): O=C1CC(Sc2nnnn2C2CCCCC2)C(=O)N1c1ccccc1
InChIKey: JRUHCKDTQXYWJG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 357.44, ALogP 2.6, HBA 7, HBD 0, PSA 80.98, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2F)cc1
InChIKey: CHIPNWIJCYYORD-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 436.41, ALogP 4.17, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C1CCCCC1.O=C(O)C(=O)O
InChIKey: BOKAQDFNSAMZAJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.24, ALogP 4.2, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): O=C1c2oc3ccccc3c(=O)c2C(c2ccccc2F)N1Cc1ccc2c(c1)OCO2
InChIKey: SUZSUFCIEQCLEX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.4, ALogP 4.41, HBA 5, HBD 0, PSA 68.98, QED 0.48
Compound (SMILES): COc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1
InChIKey: GFGAGWQZEHNDMO-KAMYIIQDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 302.4, ALogP 3.15, HBA 4, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3nc4nc(C)cc(C)n4n3)CC2)cc1
InChIKey: HLFGCMJVSIVZBL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.43, ALogP 1.71, HBA 7, HBD 0, PSA 75.86, QED 0.7
Compound (SMILES): COc1cc(CN2CCNC(=O)C2CC(=O)NCCCC2CCCC2)cc(OC)c1
InChIKey: HRNOGTRVEAYMRB-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 417.55, ALogP 2.48, HBA 5, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): CC12CN(C(=O)c3cccc([N+](=O)[O-])c3)C3(C#N)CC1CCC23C
InChIKey: VVPWYMMLGFSQBL-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 325.37, ALogP 3.14, HBA 4, HBD 0, PSA 87.24, QED 0.62
Compound (SMILES): O=C(COC(=O)CC(c1ccccc1)c1ccccc1)NCc1ccccc1
InChIKey: RJIFXLNZRACTSP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.45, ALogP 4.07, HBA 3, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): CSc1nc2nc(-c3ccc(F)cc3)c(CCN3CCN(C)CC3)cn2n1
InChIKey: WPTRGRQDGSSMAA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.5, ALogP 2.44, HBA 7, HBD 0, PSA 49.56, QED 0.63
Compound (SMILES): CCOC(=O)C1C(=O)NC(N2CCN(Cc3ccccc3)CC2)=NC1c1ccco1
InChIKey: ZYZSZLFMTCDSCE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 410.47, ALogP 1.8, HBA 7, HBD 1, PSA 87.38, QED 0.6
Compound (SMILES): Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccco3)n2)c1
InChIKey: YQOXEFMWVBLDBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.34, ALogP 3.22, HBA 8, HBD 3, PSA 132.14, QED 0.46
Compound (SMILES): O=C(O)c1ccc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc1
InChIKey: JPDDFHHRTBLTJP-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 346.41, ALogP 5.17, HBA 3, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): CCOc1ccc(-n2c(C)c(C(C)=O)c3cc(OC(C)=O)ccc32)cc1
InChIKey: JVRYLUFZZMJIRE-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 2241 nM (pChEMBL 5.650000095367432)
Descriptors: MW 351.4, ALogP 4.47, HBA 5, HBD 0, PSA 57.53, QED 0.39
Compound (SMILES): CC1CCCN(C(=O)Cc2ccc(F)cc2)C1
InChIKey: PQIXNGWJDMFPEA-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 235.3, ALogP 2.63, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: GWQPCKYDRCLZGF-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 338.45, ALogP 3.89, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1C[C@@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-ZIIHVSEESA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): CN(C)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(Br)cc3)CC2)cc1
InChIKey: LKLGMQCUBBDCDB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 474.4, ALogP 2.71, HBA 5, HBD 2, PSA 67.92, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](C)N)C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21.O=C(O)C(F)(F)F
InChIKey: GSYMVKJIJRUEFS-QZSNWUFKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 414.55, ALogP 1.66, HBA 4, HBD 3, PSA 104.53, QED 0.66
Compound (SMILES): COc1ccc(CCN2C(=O)CSC2=S)cc1OC
InChIKey: LZSZXGHWVPFNKT-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 297.4, ALogP 2.11, HBA 5, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): NC(=O)C1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIKey: BNXQQFHJKJYWTR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 351.38, ALogP -0.44, HBA 5, HBD 1, PSA 117.85, QED 0.79
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2CCOCC2)cc1OC
InChIKey: BMXFXWLYVVUBJJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 310.38, ALogP 1.05, HBA 5, HBD 1, PSA 60.03, QED 0.84
Compound (SMILES): COc1ccnc(CSC(=N)Nc2cccc(F)c2)c1
InChIKey: YRXCJIWHTMFMKT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.35, ALogP 3.51, HBA 4, HBD 2, PSA 58, QED 0.67
Compound (SMILES): COc1nnc(-c2ccc(N3CCCCC3)c(NC(=O)c3ccccc3)c2)c2ccccc12
InChIKey: CXGKCWZOCVZVRO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.53, ALogP 5.55, HBA 5, HBD 1, PSA 67.35, QED 0.44
Compound (SMILES): COc1ccc(OC)c(C(=O)CSc2nc3cccnc3n2C)c1
InChIKey: HXWLHQXKIHSTEI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 343.41, ALogP 2.96, HBA 7, HBD 0, PSA 66.24, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIKey: VMORIEVVOUHSNW-VAWYXSNFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.46, ALogP 3.28, HBA 5, HBD 1, PSA 109.62, QED 0.41
Compound (SMILES): Cc1ccc(NC(=S)c2ccccc2)cc1
InChIKey: RVDURXDDOJZAQB-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 227.33, ALogP 3.78, HBA 1, HBD 1, PSA 12.03, QED 0.78