lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1ccccc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: SEHBFCYPSJODMO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.39, ALogP 2.69, HBA 6, HBD 1, PSA 89.02, QED 0.74
Compound (SMILES): CN1CCN(CCC(=O)OC2CC3CCC(C2)N3C)CC1.Cl
InChIKey: UIAVPWXEHAUOON-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.43, ALogP 0.79, HBA 5, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): O=C1C2=C(Nc3ccccc3SC2c2ccccc2C(F)(F)F)c2ccccc21
InChIKey: JESUIJPKOXUODO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 409.43, ALogP 6.57, HBA 3, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): COc1cccc(OCC(=O)NNC(=O)C(=O)Nc2cccc(C)c2)c1
InChIKey: ZMRSIWVWKMSPJY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 357.37, ALogP 1.17, HBA 5, HBD 3, PSA 105.76, QED 0.55
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccccn1
InChIKey: LIHLOEOUTPHHJI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.36, ALogP 1.99, HBA 6, HBD 2, PSA 96.45, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1ccc(Cl)cc1Cl
InChIKey: VICAOTUERYNCTC-AWEZNQCLSA-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 373.28, ALogP 4.01, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1.CC(O)C(=O)O
InChIKey: QPOFIDVRLWJICD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 329.49, ALogP 5.43, HBA 1, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): O=c1cc2nc(-c3ccccc3)nc(SCc3cccc(Br)c3)n2[nH]1
InChIKey: FJFYOIBMTBYERW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 413.3, ALogP 4.14, HBA 5, HBD 1, PSA 63.05, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: IAZGVZRFXFPMLL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.42, ALogP 3.18, HBA 3, HBD 0, PSA 53.76, QED 0.84
Compound (SMILES): COc1cc2c(cc1NC(=O)CCCN1C(=O)CCC1=O)oc1ccccc12
InChIKey: MIUYZSYJEAOWML-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 380.4, ALogP 3.46, HBA 5, HBD 1, PSA 88.85, QED 0.66
Compound (SMILES): COC(=O)[C@H](C)NC(=O)NC1CCCc2ccccc21
InChIKey: DNRCCEAKNIBQBC-NKUHCKNESA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.34, ALogP 1.92, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/NCCCN3CCOCC3)c3ccccc3C2=O)c1
InChIKey: NMUHVKOTBQIVGB-OQKWZONESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 405.5, ALogP 2.83, HBA 5, HBD 1, PSA 61.88, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1
InChIKey: MSQBELMECGJSLF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 443.48, ALogP 2.42, HBA 8, HBD 0, PSA 111.83, QED 0.53
Compound (SMILES): CCCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(C)cc3s2)cc1
InChIKey: QPHPRPHYFSTPJW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 385.51, ALogP 4.52, HBA 5, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): O=C(O)c1ccccc1N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: VDWIKAWAMKZYSW-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.27, ALogP 3.9, HBA 6, HBD 3, PSA 141.18, QED 0.38
Compound (SMILES): COc1ccc2c(c1)C(=O)[C@@H](OC(=O)N[C@H]1CCCc3ccccc31)[C@H](c1ccc(OC)c(Br)c1)O2
InChIKey: LAMGXQQQGDLXBV-WDDWZANVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 552.42, ALogP 5.96, HBA 6, HBD 1, PSA 83.09, QED 0.42
Compound (SMILES): Cc1ccc2nc(/C(C#N)=C/c3cccc(Br)c3)[nH]c2c1
InChIKey: RSDYOMOMXMUPLV-MDWZMJQESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.21, ALogP 4.7, HBA 2, HBD 1, PSA 52.47, QED 0.69
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCCO4)C2=O)c1C
InChIKey: ARNUVMXHFLELNL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 425.44, ALogP 2.26, HBA 6, HBD 2, PSA 117.8, QED 0.56
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIKey: ZGBLIKUMYMZWBL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.41, ALogP 3.04, HBA 6, HBD 1, PSA 82.45, QED 0.57
Compound (SMILES): CCOc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OCC(N)=O
InChIKey: KKSFYMVCDNWCST-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 409.44, ALogP 2.3, HBA 5, HBD 3, PSA 119.75, QED 0.62
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccc(F)cc2)c2ccc(O)cc12
InChIKey: GQAQCDHWEYEKSC-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 313.33, ALogP 3.96, HBA 4, HBD 1, PSA 51.46, QED 0.74
Compound (SMILES): COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)c1
InChIKey: VDLPWXZTFMEIKB-FFKLWYQYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 643.75, ALogP 9.85, HBA 3, HBD 0, PSA 29.54, QED 0.17
Compound (SMILES): CCN(C(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1)c1cccc(C(F)(F)F)c1
InChIKey: RQIUCKRPAMUSGR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 444.48, ALogP 5.92, HBA 4, HBD 0, PSA 42.31, QED 0.39
Compound (SMILES): CN(C)S(=O)(=O)N1CCCC(C(=O)c2ccc(C(F)(F)F)cc2)C1
InChIKey: WLTNDKHTOAFQQB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.39, ALogP 2.41, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)n(CC(=O)NC1CCCCCC1)n1c(C)cc(=O)nc21
InChIKey: FGTFLQITNPATNB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.49, ALogP 2.81, HBA 7, HBD 1, PSA 86.86, QED 0.65
Compound (SMILES): O=C1NC(c2cn(-c3ccccc3)nc2-c2cccs2)C(C(=O)c2cccnc2)C(O)(C(F)(F)F)N1
InChIKey: KZCRAUMJMJZTDD-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 513.5, ALogP 4.1, HBA 7, HBD 3, PSA 109.14, QED 0.35
Compound (SMILES): COc1ccc(N2CCN(C(=O)COc3ccc4c(C)cc(=O)oc4c3)CC2)cc1
InChIKey: ZYSDJGUPTAHTGP-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 408.45, ALogP 2.84, HBA 6, HBD 0, PSA 72.22, QED 0.6
Compound (SMILES): Cc1cc(C)cc(C(=O)/C=C2\NC(=O)CS2)c1
InChIKey: YJOZNRBAKVSPJY-AWNIVKPZSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 247.32, ALogP 2.19, HBA 3, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): CCOC(=O)CSc1nc(C)cc(O)n1
InChIKey: UMBRDZWNHCKZMO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 228.27, ALogP 1.15, HBA 6, HBD 1, PSA 72.31, QED 0.47
Compound (SMILES): Fc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1ccco1)N2
InChIKey: BGXDUIOHIMCBER-LKTVYLICSA-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 259.28, ALogP 3.66, HBA 3, HBD 1, PSA 34.4, QED 0.85
Compound (SMILES): O=C(COc1ccccc1Cl)NCC1(N2CCOCC2)CCCCC1
InChIKey: XHAZUTIZIXDZPK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 366.89, ALogP 2.87, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CC(C)Cn1c(SCC(=O)Nc2ccc3[nH]c(O)nc3c2)nc2ccccc2c1=O
InChIKey: QXHQWWLKIBPDFM-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 423.5, ALogP 3.37, HBA 7, HBD 3, PSA 112.9, QED 0.32
Compound (SMILES): COC(=O)c1c(SC)nc2ccccc2c1OCc1ccc(C)cc1C
InChIKey: RDIIHXPJXAKNBW-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 367.47, ALogP 4.94, HBA 5, HBD 0, PSA 48.42, QED 0.47
Compound (SMILES): CCOc1ccc(CNC(=O)C2=Cc3cccc(OC)c3OC2)cc1
InChIKey: NZCMVUSIVAIFIY-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 339.39, ALogP 3.19, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): COC(=O)c1cc2ccsc2n1Cc1ccccc1F
InChIKey: SNRPPFILNMMISN-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 289.33, ALogP 3.68, HBA 4, HBD 0, PSA 31.23, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3cccc(F)c3)CC2)cc1
InChIKey: PIKFIKFEXATWRL-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 420.51, ALogP 2.57, HBA 4, HBD 0, PSA 66.92, QED 0.65
Compound (SMILES): COc1ccc(-c2oc3cc(O[C@@H]4OC(CO)C(O)C(O)C4O)c(OC)c(O)c3c(=O)c2OC)cc1O
InChIKey: GGMCFLXPZMBJMV-TZHSSFPPSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 522.46, ALogP 0.08, HBA 13, HBD 6, PSA 197.74, QED 0.24
Compound (SMILES): Cc1ccccc1C(C(=O)NCc1ccco1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21
InChIKey: OEYXYYSWOFOLBE-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 487.56, ALogP 3.4, HBA 7, HBD 1, PSA 102.49, QED 0.39
Compound (SMILES): O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc([N+](=O)[O-])cc1Cl
InChIKey: YDMGLHKFEJZFHP-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 410.04, ALogP 5.23, HBA 4, HBD 1, PSA 81.47, QED 0.42
Compound (SMILES): COc1ccc(O)c(CN2CCN(C/C=C/c3ccccc3)CC2)c1
InChIKey: LKOBJRSGVWILBT-VMPITWQZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.45, ALogP 3.23, HBA 4, HBD 1, PSA 35.94, QED 0.88
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1
InChIKey: ZSVGBWACWCMHRA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.5, ALogP 3.37, HBA 6, HBD 1, PSA 94.17, QED 0.66
Compound (SMILES): Cc1cccc(C)c1Nc1nnc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)s1
InChIKey: DUUOHYWZWSRPCO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.51, ALogP 4.97, HBA 9, HBD 1, PSA 99.41, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCCC2)cn1
InChIKey: YWBNHAYIHYUOHN-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 207.23, ALogP 1.98, HBA 4, HBD 0, PSA 59.27, QED 0.55
Compound (SMILES): C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3Cl)c(Cl)c2)C1
InChIKey: XOSKWIQVQQMVBP-TXEJJXNPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 493.8, ALogP 6.01, HBA 5, HBD 0, PSA 89.75, QED 0.38
Compound (SMILES): CCN(Cc1ccccc1)C(=S)NC(=O)c1ccccc1Br
InChIKey: PUROQGMUQKPLAF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.31, ALogP 3.99, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=C1/C(=C/c2ccco2)SC(=S)N1CCC(=O)N1CCCCC1CCO
InChIKey: VRYVQMGTNWFMGR-QINSGFPZSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.52, ALogP 2.63, HBA 6, HBD 1, PSA 73.99, QED 0.59
Compound (SMILES): COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12.O=C(O)C(F)(F)F
InChIKey: GWNYHVZKQBMLEY-BJWSJTOGSA-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 418.49, ALogP 3.04, HBA 5, HBD 0, PSA 66.92, QED 0.57
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=S)Nc3ccc4nc(N5CCN(C)CC5)cc(C)c4c3)CC2)c1
InChIKey: XKGYMEZDXUIVFP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 488.71, ALogP 4.43, HBA 5, HBD 1, PSA 37.88, QED 0.55
Compound (SMILES): CCOc1ccc(N2C(=O)NC(=O)/C(=C\NCCN3CCNCC3)C2=O)cc1
InChIKey: NNGDVPPVNJXULQ-DTQAZKPQSA-N
Target: 14-3-3 protein gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P61981
Assay: PUBCHEM_BIOASSAY: 14-3-3 protein interaction modulators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 422 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.44, ALogP 0.05, HBA 7, HBD 3, PSA 103.01, QED 0.35
Compound (SMILES): CCn1c(SCc2ccc(Cl)cc2)nc2nc3c(cc2c1=O)CCCC3
InChIKey: ZWWKTDSRPIECGS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.92, ALogP 4.64, HBA 5, HBD 0, PSA 47.78, QED 0.48
Compound (SMILES): CN1C(C(=O)NCc2cccc(C(F)(F)F)c2)CC2Cn3c(nc4cc(Cl)c(Cl)cc43)C21
InChIKey: DWPHVFHBOFQVPZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 483.32, ALogP 5.05, HBA 4, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nnc(CNC3CC3)o2)c1
InChIKey: PNNYWHHPZNJJHP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 260.25, ALogP 1.9, HBA 6, HBD 1, PSA 94.09, QED 0.65
Compound (SMILES): CC(=O)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIKey: QVKPVMPAWNPUOY-KRWDZBQOSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.39, ALogP 2.52, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc2ccccc2n1
InChIKey: RWFWPYXRHNPIRT-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 407.45, ALogP 3.56, HBA 5, HBD 2, PSA 101.3, QED 0.51
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN(C)CC1OCCO1)CC3
InChIKey: YLXLQGSKJOMMDL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 343.43, ALogP 1.67, HBA 4, HBD 1, PSA 57.8, QED 0.92
Compound (SMILES): O=C(Nc1nccs1)C1CC(=O)N(c2ccccc2)C1
InChIKey: JMLNWNDPNXTGTR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 287.34, ALogP 2.13, HBA 4, HBD 1, PSA 62.3, QED 0.94
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2c(C)cccc2C)cc1
InChIKey: KKAPXRNVTKUYBB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.4, ALogP 3.12, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): CCN(CC)CCCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=C1C1CC1
InChIKey: GGEPIDPINVZLEI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 458.56, ALogP 2.54, HBA 8, HBD 0, PSA 93.22, QED 0.34
Compound (SMILES): Cc1cc(CN(C)C)c(O)c(C2(C)CCCCC2)c1
InChIKey: MNMBYGSLWJITRQ-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 261.41, ALogP 3.98, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): COc1ncccc1-c1nnn(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: YPXZDAYYXDVNSD-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.16, ALogP 3.04, HBA 6, HBD 0, PSA 65.72, QED 0.74
Compound (SMILES): COc1cc(/C=C/C(=O)NCCn2c(C)cc3ccccc32)cc(OC)c1OC
InChIKey: YBHUXHFZLMFETJ-MDZDMXLPSA-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 394.47, ALogP 3.81, HBA 5, HBD 1, PSA 61.72, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)NC2CCCCC2)cc1
InChIKey: NIMGDPRCIUIRNT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.43, ALogP 1.51, HBA 3, HBD 3, PSA 101.29, QED 0.76
Compound (SMILES): COC(=O)c1ccc(Oc2cc(C)nc(SC)n2)cc1
InChIKey: GSTBPJFTFPVCCQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 290.34, ALogP 3.09, HBA 6, HBD 0, PSA 61.31, QED 0.49
Compound (SMILES): CC(C)(C)n1nc2c3c(ccc2c1O)C(=O)c1ccccc1C3=O
InChIKey: MNVACFXHMPVDEZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 320.35, ALogP 3.27, HBA 5, HBD 1, PSA 72.19, QED 0.54
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: QCSKWHZZZJFCJR-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 362.41, ALogP 1.67, HBA 5, HBD 2, PSA 95.94, QED 0.81
Compound (SMILES): O=C(CCCn1c(=O)c2ccccc2n(Cc2cccc(F)c2)c1=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: XYTXFNCNPOAWMP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 528.63, ALogP 3.91, HBA 6, HBD 1, PSA 76.34, QED 0.36
Compound (SMILES): CC(Sc1nc2ccccc2c(=O)n1C)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: RAJGCUXPYGMAEZ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 397.46, ALogP 2.82, HBA 7, HBD 1, PSA 82.45, QED 0.54
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)O)cc1
InChIKey: FRZFQXZAMFFTCQ-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 387.48, ALogP 4.25, HBA 4, HBD 1, PSA 74.68, QED 0.71
Compound (SMILES): Cc1cccnc1NC(=O)CCc1nnc2ccc(NCc3ccco3)nn12
InChIKey: GPKTXKBEXCAJEF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.41, ALogP 2.6, HBA 8, HBD 2, PSA 110.24, QED 0.51
Compound (SMILES): Br.O=[N+]([O-])c1cccc(-c2csc(Nc3ccccc3)n2)c1
InChIKey: ISGBRPALIOETNF-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 297.34, ALogP 4.46, HBA 5, HBD 1, PSA 68.06, QED 0.57
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3
InChIKey: FBPSPDWXYZYPNK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 479.63, ALogP 4.08, HBA 8, HBD 1, PSA 81.81, QED 0.33
Compound (SMILES): Cc1cccc(CN2C(=O)N/C(=C/c3cc(C)n(-c4cc(C)ccn4)c3C)C2=O)c1
InChIKey: STXXEHYLSPMGKP-FYJGNVAPSA-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 400.48, ALogP 4.2, HBA 4, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): CN1CCC(Oc2ccc(Sc3ccccc3)cc2)CC1.Cl
InChIKey: QNZIMKPCYNNTOR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 299.44, ALogP 4.31, HBA 3, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CCOc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)c1
InChIKey: AMLIVHYOJNXUNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 93120 nM (pChEMBL 4.031000137329102)
Descriptors: MW 456.53, ALogP 2.1, HBA 8, HBD 1, PSA 119.31, QED 0.58
Compound (SMILES): Cc1ccccc1C(=O)NNC(=O)C(=O)Nc1cccc(Cl)c1C
InChIKey: BQKKBAWYWINRAG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.79, ALogP 2.36, HBA 3, HBD 3, PSA 87.3, QED 0.58
Compound (SMILES): Cc1ccc(OCc2nnc(SCC(=O)N3CCOCC3)n2C)cc1
InChIKey: RDBNXSYSXGZCGG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.46, ALogP 1.65, HBA 7, HBD 0, PSA 69.48, QED 0.73
Compound (SMILES): COc1ccc(-n2cc(C(=O)N(CCN(C)C)Cc3ccccc3)c3ccccc3c2=O)cc1
InChIKey: GTIWPBGZYZWSPJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.56, ALogP 4.2, HBA 5, HBD 0, PSA 54.78, QED 0.4
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1
InChIKey: RIBCMMSGQSEOTM-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 407.56, ALogP 4.89, HBA 2, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): C=CCNC1=N[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N1CCOC
InChIKey: IEVFHLVLBVQGHO-KRWDZBQOSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.43, ALogP 2.27, HBA 6, HBD 1, PSA 63.16, QED 0.61
Compound (SMILES): CCCCCC(C)N.O=S(=O)(O)O
InChIKey: ASNSHZBVZYSNTB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 115.22, ALogP 1.91, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): CCC(O)CNC(=O)NC(=C(Cl)Cl)c1ccc(C)c(F)c1
InChIKey: RLDDLKOSIPBNLX-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 335.21, ALogP 3.31, HBA 2, HBD 3, PSA 61.36, QED 0.77
Compound (SMILES): COC(=O)c1ccc(Cn2cnc3nc4c(cc3c2=O)CCCC4)cc1
InChIKey: YJAVWRQLMLQJQQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 349.39, ALogP 2.51, HBA 6, HBD 0, PSA 74.08, QED 0.68
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2Cl)C1
InChIKey: FUSKANQSISUUBO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.21, ALogP 3.41, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)NC1(C(=O)N2CCN(c3ncccn3)CC2)CCCCC1
InChIKey: BWQCKFQLAYXYSY-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 408.51, ALogP 2.65, HBA 5, HBD 2, PSA 90.46, QED 0.81
Compound (SMILES): CC1CCN(CCOc2ccc(Cl)c(Cl)c2)CC1
InChIKey: YBNZHOBCZGSLGG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.22, ALogP 4.1, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CCOc1ccccc1NC(=O)N1CCc2c(sc3c2CCCC3)C1c1ccccc1
InChIKey: AQGNUGMLJPTOAU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 432.59, ALogP 6.21, HBA 3, HBD 1, PSA 41.57, QED 0.53