lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)c2c(c3ccccc31)OC(=O)CC2c1ccccc1
InChIKey: CXXGLFBLMAVACZ-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 305.33, ALogP 2.98, HBA 4, HBD 0, PSA 48.3, QED 0.65
Compound (SMILES): CC1CC[C@]2(NC1)OC1C3CCC4CC(O[C@H]5O[C@@H](CO)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@@H](OC7OCC(O)[C@@H](O)[C@@H]7O[C@H]7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)CC[C@@]4(C)C3CC[C@]1(C)C2C
InChIKey: FSQXVCNWJMITHZ-RVEONLAOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 994.13, ALogP -3.33, HBA 22, HBD 13, PSA 337.86, QED 0.09
Compound (SMILES): CCOC(=O)Cn1c(=O)n(CC2CCCO2)c2nc(-c3ccc(C)cc3)nc(C(N)=O)c21
InChIKey: VVIWMCZUYBSXHB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.47, ALogP 1.41, HBA 9, HBD 1, PSA 131.33, QED 0.55
Compound (SMILES): CN(C)c1ccc(-c2nc3cnccn3c2Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: BOARAYJVFQVIEH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 397.4, ALogP 5.22, HBA 5, HBD 1, PSA 45.46, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(Nc3cccc(Cl)c3)sc(C(=O)c3ccc4c(c3)OCO4)c2N)cc1
InChIKey: FVOCEDRBWKUYOW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 527.02, ALogP 5.83, HBA 8, HBD 2, PSA 107.72, QED 0.3
Compound (SMILES): CC(C)(C)C1CCc2nc(NC(=O)c3cccc(Cl)c3)sc2C1
InChIKey: QRLORHYUMDVHRP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.9, ALogP 5.2, HBA 3, HBD 1, PSA 41.99, QED 0.81
Compound (SMILES): CCCOC1(C(F)(F)F)NC(=O)N(c2ccc(Cl)cc2)C1=O
InChIKey: GALSNMMYYBBQOJ-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 336.7, ALogP 3.08, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): Cc1cccc(OCC(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1
InChIKey: ZEDBOPRIRRVRPT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 460.49, ALogP 2.68, HBA 7, HBD 2, PSA 123.56, QED 0.42
Compound (SMILES): CCc1ccccc1NC(=O)CNC(=O)CNC(=O)C1CCCCC1
InChIKey: WYEFNMIIVWJPDC-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 345.44, ALogP 2, HBA 3, HBD 3, PSA 87.3, QED 0.71
Compound (SMILES): Cn1cc(-c2nc3cnc(N4CCNCC4)nc3n(CCc3ccccc3)c2=O)c2ccccc21
InChIKey: SWQPPSIXYUDEOI-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 465.56, ALogP 3, HBA 8, HBD 1, PSA 80.87, QED 0.43
Compound (SMILES): C=COCC1CN2C(CCC(C)C2c2ccc(Br)cc2)C(=O)O1
InChIKey: SPKPHTNWIHVLNS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 380.28, ALogP 3.68, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc(-c3cn4cccnc4n3)cc2)cc(OCC)c1OCC
InChIKey: MHGXSLOVBVTSLX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.51, ALogP 4.84, HBA 7, HBD 1, PSA 86.98, QED 0.4
Compound (SMILES): CCCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCC(C)CC3)cc21
InChIKey: MMSQETFSVQLZSW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 456.58, ALogP 5.01, HBA 5, HBD 0, PSA 59.38, QED 0.52
Compound (SMILES): CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)cc1OC
InChIKey: OYYVCXWUCYZTTN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.49, ALogP 4.11, HBA 8, HBD 0, PSA 94.76, QED 0.45
Compound (SMILES): Cc1ccc2c(CN3CCN(Cc4ccccc4Cl)CC3)cc(=O)oc2c1
InChIKey: WDRFDFCXZVUMMO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.89, ALogP 4.07, HBA 4, HBD 0, PSA 36.69, QED 0.64
Compound (SMILES): O=C(Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1)c1ccc(F)cc1
InChIKey: XFXUOHQHXCAHNG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.56, ALogP 5.37, HBA 5, HBD 1, PSA 62.3, QED 0.4
Compound (SMILES): CC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)Cc3ccccc3)C[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1
InChIKey: MEDVHSNRBPAIPU-XMOZQXTISA-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 508.61, ALogP 3.32, HBA 7, HBD 2, PSA 110.13, QED 0.46
Compound (SMILES): Cc1cccc(C)c1OCCn1c(C2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21
InChIKey: VFGODPJHNKBHDX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 459.98, ALogP 5.91, HBA 4, HBD 0, PSA 47.36, QED 0.36
Compound (SMILES): CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)[C@@H]2N[C@H](COCCOC)O[C@H]([C@@H]2C)[C@]1(C)O
InChIKey: WLOHNSSYAXHWNR-FFJAEREISA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 835.09, ALogP 2.2, HBA 16, HBD 5, PSA 196.33, QED 0.14
Compound (SMILES): Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1.Cl
InChIKey: ZBUVYROEHQQAKL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCC1CC=CC2C1C(=O)N(Cc1ccccc1)C2c1cccc([N+](=O)[O-])c1
InChIKey: OEBGFETZQKYEAP-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 376.46, ALogP 4.9, HBA 3, HBD 0, PSA 63.45, QED 0.42
Compound (SMILES): Cc1cc(C)n2c(Nc3ccc(Cl)cc3)c(-c3ccsc3)nc2n1
InChIKey: YVUASCBMTNYLKZ-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 = 1122018.5 nM (pChEMBL 2.950000047683716)
Descriptors: MW 354.87, ALogP 5.47, HBA 5, HBD 1, PSA 42.22, QED 0.53
Compound (SMILES): CCc1ccc(OC(C)C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIKey: RRCODNYFSVSVKT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.47, ALogP 4.56, HBA 4, HBD 0, PSA 55.57, QED 0.65
Compound (SMILES): CC(=O)c1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)cc1
InChIKey: PEKPFCULRYCJAK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.56, ALogP 4.04, HBA 7, HBD 1, PSA 93.01, QED 0.55
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(NC(=O)N2CCSc3ncccc32)cc1
InChIKey: WDDFTDNEXIXIMN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.5, ALogP 4.16, HBA 4, HBD 2, PSA 74.33, QED 0.68
Compound (SMILES): CCc1ccc(Oc2nc3c(C)cccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3[nH]2)cc1
InChIKey: SJNTYPJPZZBXOD-XDJHFCHBSA-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 447.5, ALogP 5.3, HBA 6, HBD 1, PSA 96.07, QED 0.37
Compound (SMILES): CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc5c(c4)OCO5)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIKey: LTKAAYGHEOTGFZ-PAFYERHGSA-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 542.59, ALogP 3.51, HBA 8, HBD 1, PSA 103.4, QED 0.36
Compound (SMILES): CN(C)c1cc(-c2cccc(NS(C)(=O)=O)c2)ncn1
InChIKey: JKKLFZUVQBCHQT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.36, ALogP 1.58, HBA 5, HBD 1, PSA 75.19, QED 0.93
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1
InChIKey: TUGLRKWACXUSIH-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 472.61, ALogP 2.27, HBA 7, HBD 0, PSA 93.22, QED 0.66
Compound (SMILES): CCOc1cc2[nH]c(=O)n(CCCCC(=O)N3CCN(c4ccccc4OC)CC3)c(=O)c2cc1OCC
InChIKey: MSNZPLPHNPUBAW-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 524.62, ALogP 3.01, HBA 8, HBD 1, PSA 106.1, QED 0.38
Compound (SMILES): COc1ccc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)cc1OC
InChIKey: RTDUMXYNEMUTGW-WAKHXKBOSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 540.6, ALogP 5.22, HBA 4, HBD 2, PSA 76.66, QED 0.26
Compound (SMILES): CCc1nn(CC(=O)N2CCCCC2)c(=O)c2cc3sccc3n12
InChIKey: IURSQYHOYJQVIZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.44, ALogP 2.29, HBA 6, HBD 0, PSA 59.61, QED 0.73
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C1=O
InChIKey: QAHKUNZEJMECBU-YYULODDRSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 614.68, ALogP 2.33, HBA 10, HBD 3, PSA 164.56, QED 0.35
Compound (SMILES): Cc1c(C(=O)NCC2CCCO2)oc2c(Cl)cccc12
InChIKey: MTJJGBFOUQLJEY-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 293.75, ALogP 3.3, HBA 3, HBD 1, PSA 51.47, QED 0.94
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)N2CC(C)OC(C)C2)cc1C
InChIKey: UPHZDGFRGZWVME-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 354.47, ALogP 1.61, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): O=C(C[n+]1ccccc1)NNc1ccccc1.[Cl-]
InChIKey: DYHJQKLEHTVIRI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 228.28, ALogP 1.12, HBA 2, HBD 2, PSA 45.01, QED 0.61
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1Cn1c(SCc2cccc(C(F)(F)F)c2)nc2ccncc21
InChIKey: GWMDTAOLLOVFBH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 498.51, ALogP 6.89, HBA 6, HBD 0, PSA 56.74, QED 0.19
Compound (SMILES): CCC(C(=O)NCc1cc(OC)ccc1OC)n1nc(C)c2sc3ccccc3c2c1=O
InChIKey: DDBXALMPGFMNBF-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 451.55, ALogP 4.2, HBA 7, HBD 1, PSA 82.45, QED 0.46
Compound (SMILES): CCc1nn(CC(=O)NCc2cccc(OC)c2OC)c(=O)c2cc3occc3n12
InChIKey: MXQIAXQNTADOII-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.43, ALogP 2.14, HBA 8, HBD 1, PSA 100, QED 0.5
Compound (SMILES): CCc1ccc(OCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
InChIKey: SVOSCRKHJMJQKG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.92, ALogP 5.75, HBA 4, HBD 0, PSA 44.12, QED 0.36
Compound (SMILES): O=S(=O)(Nc1cc(F)ccc1F)c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: PLKDQMBCASQVJI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.4, ALogP 4.13, HBA 2, HBD 2, PSA 61.96, QED 0.74
Compound (SMILES): Cc1nc(C)c(-c2ccc(SCC(=O)Nc3ccc(F)c(F)c3)nn2)s1
InChIKey: SONZQZOIEGBYHW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.46, ALogP 4.23, HBA 6, HBD 1, PSA 67.77, QED 0.66
Compound (SMILES): COc1ccccc1C(=O)NC(=O)COc1cc(Cl)ccc1Cl
InChIKey: ACUITZYLCZXALQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.19, ALogP 3.34, HBA 4, HBD 1, PSA 64.63, QED 0.89
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NCC1CCC(C(=O)O)CC1
InChIKey: BSVJWNAVNNNGFO-WXESENMXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 580.71, ALogP 2.72, HBA 7, HBD 4, PSA 150.36, QED 0.26
Compound (SMILES): O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCc1ccccc1
InChIKey: FLQJTHKPAUTWOW-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 327.34, ALogP 2.03, HBA 4, HBD 2, PSA 101.34, QED 0.6
Compound (SMILES): Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCc3ccc(Cl)cc3)o2)c1
InChIKey: IFDLDOFRUDNNAS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 417.91, ALogP 4.29, HBA 4, HBD 1, PSA 76.38, QED 0.62
Compound (SMILES): O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc2[nH]c(O)nc2c1
InChIKey: DSWHOKAUZCNXSC-FPYGCLRLSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 382.33, ALogP 2.37, HBA 7, HBD 3, PSA 147.45, QED 0.26
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3nccn3Cc3ccccc3)sc2c1
InChIKey: IYNFTMFOMQDUPN-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.53, ALogP 4.58, HBA 6, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): Cc1nn(CCCC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIKey: QLYDAQSUYIZJEP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 469.47, ALogP 4.64, HBA 6, HBD 1, PSA 81.81, QED 0.45
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CCN(Cc2cc3c(cc2O)OCO3)CC1
InChIKey: QMGSJNBAIMDCBH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 394.42, ALogP 1.77, HBA 6, HBD 1, PSA 79.31, QED 0.85
Compound (SMILES): O=C1CCC(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)=NN1
InChIKey: WAYICFXMABTQJQ-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 377.71, ALogP 2.11, HBA 5, HBD 2, PSA 96.86, QED 0.79
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)NCCc1csc(-c2ccc(Cl)cc2)n1
InChIKey: KSLATXQLZZFULJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.92, ALogP 4.13, HBA 5, HBD 1, PSA 68.29, QED 0.62
Compound (SMILES): Cc1ccccc1Nc1nc(C#N)nc(NC2CCCC2)n1
InChIKey: IYFXCJJBKXZXQK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 294.36, ALogP 3.15, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): N#CC1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)C1c1cc(CN2CCOCC2)cs1
InChIKey: AETXPDYNWWTFQK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 481.02, ALogP 4.54, HBA 7, HBD 1, PSA 82.59, QED 0.69
Compound (SMILES): O=C(NCC(c1cccs1)S(=O)(=O)c1cccs1)c1ccc(Cl)cc1
InChIKey: APINKKFQYMWHAG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.96, ALogP 4.41, HBA 5, HBD 1, PSA 63.24, QED 0.65
Compound (SMILES): COC(=O)CC(=O)CSc1nc2cc(C(=O)NCC(C)C)ccc2c(=O)n1CCc1ccccc1
InChIKey: BOIFQCZCYLSIQW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 495.6, ALogP 3.25, HBA 8, HBD 1, PSA 107.36, QED 0.19
Compound (SMILES): CCN(c1cc(C)cc(C)c1)S(=O)(=O)c1nnc(NC(=O)c2cccc(F)c2)s1
InChIKey: MWZMTNQOGFGLQQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.52, ALogP 3.76, HBA 6, HBD 1, PSA 92.26, QED 0.6
Compound (SMILES): C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC[C@H]2O
InChIKey: VOXZDWNPVJITMN-DUQPFJRNSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): CC(=O)Nc1nc2cc3c(cc2s1)OCCO3
InChIKey: JTHFSVJYLTYUDH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 250.28, ALogP 2.03, HBA 5, HBD 1, PSA 60.45, QED 0.84
Compound (SMILES): Cc1cc(=O)n(CC(=O)Nc2ccc(Cl)c(Cl)c2)c(-n2nc(C)cc2C)n1
InChIKey: FCOXAKQUDAVOFJ-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.27, ALogP 3.3, HBA 6, HBD 1, PSA 81.81, QED 0.72
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)c1oc2c(c1C)-c1[nH]ncc1CC2
InChIKey: ZKLNVTCCMSPXLO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 341.8, ALogP 4.29, HBA 3, HBD 2, PSA 70.92, QED 0.73
Compound (SMILES): Cc1ccc(CCNC(=O)CCSCc2ccccc2Cl)cc1
InChIKey: CSMLNTHPMOBLSC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.91, ALogP 4.63, HBA 2, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): COc1ccccc1CNC(=O)COc1ccccc1C(=O)c1cnn(-c2ccccc2)c1
InChIKey: XQMZJUMRTASDJY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 441.49, ALogP 3.81, HBA 6, HBD 1, PSA 82.45, QED 0.4
Compound (SMILES): O=C(NNC(=O)c1cccs1)c1ccc(Cl)nc1
InChIKey: NKFQFJIGXMFDHC-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 281.72, ALogP 1.87, HBA 4, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): O=C(NCc1ccccc1)c1onc(CS(=O)(=O)c2ccccn2)c1C(=O)NCc1ccccc1
InChIKey: FSHPMEMBGJAQPU-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 490.54, ALogP 2.9, HBA 7, HBD 2, PSA 131.26, QED 0.37
Compound (SMILES): O=C(O)c1cccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)c1
InChIKey: XABCJWMRBGTYME-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 386.37, ALogP 4.65, HBA 6, HBD 2, PSA 118.25, QED 0.38
Compound (SMILES): CC1(C)CC(=O)C=C(c2ccc(Oc3ccccc3)cc2)C1
InChIKey: GFZRRKLVKWGKHQ-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 292.38, ALogP 5.25, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ccc(F)cc3)c3c(-c4ccc(F)cc4)[nH]nc3n2)cc1OC
InChIKey: JNPFJUKZZAEOIU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 500.51, ALogP 5.52, HBA 5, HBD 2, PSA 89.13, QED 0.31
Compound (SMILES): COc1cc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3ccccc32)cc(OC)c1
InChIKey: BAYSKCBERDJKGC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 478.53, ALogP 3.49, HBA 7, HBD 1, PSA 103.7, QED 0.44
Compound (SMILES): CCCOc1ccc(CNC(=O)C2CCN(C(=O)N3CCOc4ccccc43)CC2)cc1
InChIKey: UFJIQBRCAQHYMP-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 437.54, ALogP 3.82, HBA 4, HBD 1, PSA 71.11, QED 0.75
Compound (SMILES): CCCCN(CC)C(=O)CCCn1c(=O)c2cccn2c2ccccc21
InChIKey: ZLKKBSSHUPEPOT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 353.47, ALogP 3.68, HBA 4, HBD 0, PSA 46.72, QED 0.62
Compound (SMILES): CCOc1ccc2nc(N3CCN(C(=O)C(C)C)CC3)sc2c1
InChIKey: UBALBWLHCCGLFX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.46, ALogP 3, HBA 5, HBD 0, PSA 45.67, QED 0.86
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(C(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCCCC1
InChIKey: ULASYJNMFNVUJJ-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 501.61, ALogP 4.62, HBA 6, HBD 2, PSA 118.28, QED 0.4
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)N1CCN(c2ccccc2F)CC1
InChIKey: WINASZWKWARODZ-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 447.49, ALogP 4.21, HBA 5, HBD 0, PSA 46.3, QED 0.47
Compound (SMILES): CC(=O)OC1CC(OC(C)=O)[C@]2(C)C(CC(O)[C@]3(C)C2CC[C@@]2(C)C(c4ccoc4)OC(=O)C4O[C@]432)C1(C)C
InChIKey: MRMHZWKIOFZZID-QPIZRGHWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 544.64, ALogP 4.12, HBA 9, HBD 1, PSA 124.8, QED 0.34
Compound (SMILES): CCCOc1ccc(-c2nc(Oc3ccccc3)c3ccccc3n2)cc1
InChIKey: UXQWNTQLYSCJDE-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response Follow up to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1915, 1914, 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 71623 nM (pChEMBL 4.139999866485596)
Descriptors: MW 356.43, ALogP 5.88, HBA 4, HBD 0, PSA 44.24, QED 0.43
Compound (SMILES): CCOc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3c4c(sc32)CCCC4)cc1
InChIKey: SXXACYQBQXOWPF-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 503.62, ALogP 4.38, HBA 7, HBD 1, PSA 82.33, QED 0.39