lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)c3ccccc3n2)cc1
InChIKey: JVMMPZZWECJKME-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 465.6, ALogP 5.96, HBA 4, HBD 0, PSA 45.67, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1)N1CC[C@@]2(CCCN(C(=O)c3csnn3)C2)C1
InChIKey: UFWPFYMWLIRXMQ-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 371.47, ALogP 2.7, HBA 5, HBD 1, PSA 78.43, QED 0.88
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(-c3ccc(OC)cc3)c2n1
InChIKey: RKQQJQHHURTOTK-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.45, ALogP 3.34, HBA 8, HBD 1, PSA 81.93, QED 0.57
Compound (SMILES): CCCCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCOCC3)cc21
InChIKey: YYFDMZASABRZMW-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 474.55, ALogP 3.62, HBA 7, HBD 0, PSA 77.84, QED 0.52
Compound (SMILES): COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)CO
InChIKey: GKFXDYKSKBKXTA-KHTCFXRASA-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 229.28, ALogP 0.24, HBA 4, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): COc1ccccc1CNc1cc(-c2c(C)noc2C)ncn1
InChIKey: JVNHCIDTHFWSPQ-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 310.36, ALogP 3.37, HBA 6, HBD 1, PSA 73.07, QED 0.78
Compound (SMILES): O=C(COC(=O)c1ccc(O)cc1O)NC1CCCCCC1
InChIKey: NSOUVOHLZWSBBM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 307.35, ALogP 2.09, HBA 5, HBD 3, PSA 95.86, QED 0.58
Compound (SMILES): CC[C@@H]1C/C=C\Cc2ccccc2[C@H](C(=O)C[C@@H](O)CC(C)=O)OC1=O
InChIKey: GQHJEOPNYJIXRG-XCCQYBBDSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 358.43, ALogP 3.1, HBA 5, HBD 1, PSA 80.67, QED 0.62
Compound (SMILES): NC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: NCBMMENYJHPYPJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 518.39, ALogP 2.22, HBA 6, HBD 2, PSA 126.64, QED 0.63
Compound (SMILES): CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O
InChIKey: GNUXVOXXWGNPIV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.53, ALogP 4.36, HBA 4, HBD 0, PSA 30.17, QED 0.61
Compound (SMILES): CCCCn1c(N)c(N(CCOC)C(=O)c2cc(CC)c(C)s2)c(=O)[nH]c1=O
InChIKey: WCHMUWZUMTULGC-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 408.52, ALogP 2.14, HBA 7, HBD 2, PSA 110.42, QED 0.66
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(N4CCOCC4)c3c2)c1
InChIKey: ZNMVYWBQTWPDEZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.46, ALogP 2.5, HBA 6, HBD 1, PSA 84.42, QED 0.74
Compound (SMILES): O=C(CCC(=O)N1CCOCC1)NCc1cccc(C(F)(F)F)c1
InChIKey: NNKHTCVURVWMRC-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 344.33, ALogP 1.96, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): COc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC
InChIKey: VQMWGJOCVIOTCO-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 424.54, ALogP 3.11, HBA 6, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@H]3C[C@@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C
InChIKey: FAOZLTXFLGPHNG-QJQCYIJUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 376.47, ALogP 2.92, HBA 4, HBD 2, PSA 74.6, QED 0.74
Compound (SMILES): CCOC(=O)NC1(C(F)(F)F)NC(=O)N(c2ccc(C)c(C)c2)C1=O
InChIKey: HRHDEJVMHBCWSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 359.3, ALogP 2.36, HBA 4, HBD 2, PSA 87.74, QED 0.81
Compound (SMILES): COc1ccccc1CNC(=O)CN1C(=O)NC(c2ccccc2)(c2ccc(C)c(C)c2)C1=O
InChIKey: KLLWMPJFUWTAFT-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 457.53, ALogP 3.42, HBA 4, HBD 2, PSA 87.74, QED 0.53
Compound (SMILES): COc1ccc(C(=O)c2c(N)c(-c3nc(-c4ccc(OC)cc4)cs3)c3ccccn23)cc1
InChIKey: ICHASZWBLLMNSZ-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 455.54, ALogP 5.56, HBA 7, HBD 1, PSA 78.85, QED 0.34
Compound (SMILES): COc1ccccc1CNC(=O)CCc1c(C)nn(-c2ccc(N3CCCCC3)nn2)c1C
InChIKey: XQQBHODNKFMNNY-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 448.57, ALogP 3.53, HBA 7, HBD 1, PSA 85.17, QED 0.57
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2cnc(N3CCCCC3)c3ccccc23)c1
InChIKey: NVOPPQNBVUHFQZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 403.48, ALogP 4.65, HBA 5, HBD 1, PSA 71.53, QED 0.63
Compound (SMILES): CSc1ncc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c(C)n1
InChIKey: BNCDRCKRZDOIMQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 376.91, ALogP 3.43, HBA 5, HBD 0, PSA 49.33, QED 0.61
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NC(C)c4ccccc4)c(=O)c3c2)c1
InChIKey: RNJDWCGCIAZQQX-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 477.54, ALogP 3.83, HBA 5, HBD 3, PSA 117.36, QED 0.37
Compound (SMILES): COc1ccccc1CNC(=O)CCC(=O)N1CCOc2ccc(Cl)cc21
InChIKey: CZWSKIYXNGROPC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.85, ALogP 3.17, HBA 4, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): CC(=O)C1=C(c2ccc(C)cc2)N(C(C)=O)n2c(nnc2C2CCCCC2)S1
InChIKey: GADXMYSZTWVBBK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.52, ALogP 4.18, HBA 6, HBD 0, PSA 68.09, QED 0.78
Compound (SMILES): Cc1c(C(=O)NC(C)c2ccccc2)sc2ncnc(N(C)C3CCCCC3)c12
InChIKey: ZVSGINKBFRGZHS-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 408.57, ALogP 5.26, HBA 5, HBD 1, PSA 58.12, QED 0.63
Compound (SMILES): CC(C)(C)C1CCc2onc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c2C1
InChIKey: MWDJZKUDUPXBGW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.53, ALogP 4.12, HBA 5, HBD 2, PSA 98.22, QED 0.81
Compound (SMILES): C=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)C=C
InChIKey: MTPIZGPBYCHTGQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 428.48, ALogP 1.62, HBA 9, HBD 0, PSA 106.59, QED 0.13
Compound (SMILES): CCc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc3oc(C)c(C(=O)OC)c3c2)cc1
InChIKey: GTUVJKCVOKQTIH-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 478.53, ALogP 4.52, HBA 7, HBD 0, PSA 106.78, QED 0.38
Compound (SMILES): CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12.Cl
InChIKey: ULPZHSPKAWOLLC-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 494.62, ALogP 4.34, HBA 7, HBD 0, PSA 83.05, QED 0.39
Compound (SMILES): CCN(c1cccc(C)c1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1
InChIKey: DMBNPSFZZPYFRM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 436.95, ALogP 3.97, HBA 6, HBD 1, PSA 92.26, QED 0.59
Compound (SMILES): CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: XSHJXMFYNOWHRW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 502.57, ALogP 3.24, HBA 7, HBD 2, PSA 138.72, QED 0.32
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(C)c(-n3c(C)nc4cccnc43)c2)CC1
InChIKey: KBXKGJFPKIRRLJ-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 459.98, ALogP 4.96, HBA 5, HBD 0, PSA 54.26, QED 0.43
Compound (SMILES): CCOC(=O)c1ccc2c(c1)N(CC(=O)Nc1cc(F)ccc1F)C(=O)c1ccccc1S2
InChIKey: OBDQRRIRWQNEBG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 468.48, ALogP 4.89, HBA 5, HBD 1, PSA 75.71, QED 0.54
Compound (SMILES): COc1ccc(OC)c(NC(=O)C(C)n2c(=O)cc(C)c3c(C)nn(-c4ccccc4)c32)c1
InChIKey: WIXCLFBJRWYCAV-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 446.51, ALogP 4.02, HBA 7, HBD 1, PSA 87.38, QED 0.48
Compound (SMILES): CCc1cc2c(cc3c(=O)n(CC(=O)NCc4cc(Br)ccc4OC)ncn32)s1
InChIKey: OHAQIDBYYNABID-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 475.37, ALogP 3.36, HBA 7, HBD 1, PSA 77.63, QED 0.46
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)c1ccc(Cl)nc1
InChIKey: HSMPOWBTSKLEHX-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 280.74, ALogP 2.72, HBA 5, HBD 1, PSA 67.77, QED 0.88
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)c3ccccc3[S+]([O-])c3ccc(C(=O)NCCC4=CCCCC4)cc32)c1
InChIKey: JFLJBNTYZCVTQR-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 512.68, ALogP 6.25, HBA 3, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): Cc1cc(F)ccc1NC(=O)c1ccc2nc(Cc3ccccc3)oc2c1
InChIKey: RYUHGYXKESJJAP-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 360.39, ALogP 5.12, HBA 3, HBD 1, PSA 55.13, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)c2cc(Cl)ccc2Cl)ccc1-c1cc2ccccc2oc1=O
InChIKey: DIEFSAMENNUTRT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 424.28, ALogP 6.33, HBA 3, HBD 1, PSA 59.31, QED 0.39
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(F)c2)c2c(C)nn(-c3cccc(Cl)c3C)c2n1
InChIKey: JBXLIIBCICSGBU-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 408.86, ALogP 5.39, HBA 4, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): CN(C(=O)CSc1ncnc2sc3c(c12)CCC3)C1CCS(=O)(=O)C1
InChIKey: DBMBTTTXWWKCJE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 397.55, ALogP 1.92, HBA 7, HBD 0, PSA 80.23, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3nnn(-c4cccc(Cl)c4C)c3C)ns2)cc1C
InChIKey: UNEPUQIYBHXRCZ-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 438.94, ALogP 4.93, HBA 7, HBD 1, PSA 85.59, QED 0.49
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(Cl)cc4Cl)CC3)c2c1C
InChIKey: MULNHNZVVUVXPD-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 11234 nM (pChEMBL 4.949999809265137)
Descriptors: MW 435.38, ALogP 5.47, HBA 5, HBD 1, PSA 58.12, QED 0.59
Compound (SMILES): Cc1cccc(N2CCN(S(=O)(=O)c3cc(Br)cc4c3N(C(=O)C3CC3)CC4)CC2C)c1
InChIKey: SICIMZCYEHXGHW-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 518.48, ALogP 3.96, HBA 4, HBD 0, PSA 60.93, QED 0.62
Compound (SMILES): CC(=O)NCCNc1nc(-c2cccnc2)nc2ccccc12
InChIKey: SNRAQAUEWWLKMA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.36, ALogP 2.24, HBA 5, HBD 2, PSA 79.8, QED 0.71
Compound (SMILES): CCOc1ccc(NC(=O)CCc2c(C)nc3cc(-c4ccccc4OC)nn3c2C)cc1
InChIKey: UVJQBTYCMJNTTQ-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 444.54, ALogP 4.99, HBA 6, HBD 1, PSA 77.75, QED 0.41
Compound (SMILES): CC[C@@H]1C(c2ccc(F)cc2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: KIPQWGSFJPJVNR-IEBWSBKVSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.3, ALogP 4.19, HBA 5, HBD 0, PSA 62.21, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc(CNC(C)=O)cc1
InChIKey: RRNMYPCBGGPFJB-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 481.6, ALogP 2.31, HBA 6, HBD 2, PSA 121.88, QED 0.6
Compound (SMILES): COC(=O)N1C(=O)[C@](c2ccccc2)(C2CCCC2)N1C(=O)OC
InChIKey: ZRHWCAFAIHTQKD-KRWDZBQOSA-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 332.36, ALogP 2.66, HBA 5, HBD 0, PSA 76.15, QED 0.83
Compound (SMILES): O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)Nc1ccc(Br)cc1F
InChIKey: JBWTVDHFMYWJQW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 574.27, ALogP 4.45, HBA 4, HBD 1, PSA 83.55, QED 0.55
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CN(C)C(=O)Nc1ccc(C)c(F)c1)n2C
InChIKey: KIBAGFUUDMWAOU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 461.56, ALogP 3.72, HBA 5, HBD 1, PSA 87.54, QED 0.58
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1CC(=O)c1ccccc1.[Br-]
InChIKey: TYSOTTUFMTXQHX-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 2759.1 nM (pChEMBL 5.559999942779541)
Descriptors: MW 467.55, ALogP 4.17, HBA 3, HBD 0, PSA 25.36, QED 0.21
Compound (SMILES): CCOC(=O)c1ccc(/[N+]([O-])=C/c2ccccc2)cc1
InChIKey: WERVSAJTYGSLEB-ATVHPVEESA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 269.3, ALogP 3.12, HBA 3, HBD 0, PSA 52.37, QED 0.28
Compound (SMILES): CCc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C
InChIKey: HHWWERWJCJEKHA-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 391.49, ALogP 2.17, HBA 5, HBD 1, PSA 80.64, QED 0.85
Compound (SMILES): Cc1ccc(OCC(=O)Nc2nc(-c3ccccn3)cs2)c(C)c1
InChIKey: IPORUOWTFDVHTN-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1993 nM (pChEMBL 5.699999809265137)
Descriptors: MW 339.42, ALogP 3.84, HBA 5, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): CC[C@]1(c2ccccc2OC)ON(c2ccccc2C(F)(F)F)C1=O
InChIKey: AVRZUCDRTVKLQM-QGZVFWFLSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.32, ALogP 4.3, HBA 3, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: XMIQYXLTOXWIJF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.41, ALogP 3.11, HBA 6, HBD 0, PSA 63.91, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2cn(CC(=O)N3CCCC3)c3ccccc23)cc1
InChIKey: FSRRAFCZIOWRPN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 465.58, ALogP 4.17, HBA 6, HBD 1, PSA 80.64, QED 0.4
Compound (SMILES): CCC(O)c1nc2ccccc2n1CCOc1cc(C)cc(C)c1
InChIKey: IXVYZOJWFPKWKQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.42, ALogP 4.18, HBA 4, HBD 1, PSA 47.28, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)CSc3ncnc4sc5c(c34)CCC(C)C5)ns2)cc1
InChIKey: XICWQONAEQTQCX-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 467.65, ALogP 5.37, HBA 8, HBD 1, PSA 80.66, QED 0.31
Compound (SMILES): CC(C)c1ccc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)cc1
InChIKey: AJDAZYKUTYYQMO-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 477.59, ALogP 4.35, HBA 4, HBD 3, PSA 104.37, QED 0.47
Compound (SMILES): CC(Oc1ccc2cc(-c3ccccc3)c(=O)oc2c1)C(=O)NCC1CCC(C(=O)O)CC1
InChIKey: ITGDFJSZWWNVPR-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 449.5, ALogP 4.23, HBA 5, HBD 2, PSA 105.84, QED 0.52
Compound (SMILES): COc1cc(NC(=O)CN2C(=O)C(c3ccc(Cl)cc3)=NC23CCCCC3)cc(OC)c1
InChIKey: ZGMOPTYJGJDHGB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 455.94, ALogP 4.29, HBA 5, HBD 1, PSA 80.23, QED 0.7
Compound (SMILES): Cc1ccc2oc(C(=O)N(Cc3ccccc3F)C3CCS(=O)(=O)C3)c(C)c2c1
InChIKey: UKPBHNSYFFRZDC-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.49, ALogP 4.02, HBA 4, HBD 0, PSA 67.59, QED 0.65
Compound (SMILES): O=C(O)[C@@H]1[C@@H]2C[C@H]([C@@H](Br)[C@H]2N2C(=O)CCC2=O)[C@@H]1C(=O)O
InChIKey: DGUWCGCSFBDQTL-DMSOJZJISA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.16, ALogP 0.32, HBA 4, HBD 2, PSA 111.98, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)Nc3ccc(Br)cc3F)c(C)o2)cc1
InChIKey: RYPRDEGBEKMLCU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 481.34, ALogP 4.41, HBA 5, HBD 1, PSA 89.27, QED 0.56
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc2nc(SCCOc3ccccc3)sc2c1
InChIKey: QBXPBFKRGSLNQC-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 436.56, ALogP 5.48, HBA 6, HBD 1, PSA 60.45, QED 0.28
Compound (SMILES): O=c1c2cccnc2n(Cc2ccc(Cl)cc2)c(=O)n1Cc1ccc(F)cc1
InChIKey: MVYQFXGFFIBUJN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.82, ALogP 3.45, HBA 5, HBD 0, PSA 56.89, QED 0.53
Compound (SMILES): COc1ccc(OCCCn2c(CCNC(=O)C3CCCCC3)nc3ccccc32)cc1
InChIKey: JMRJZVBFCWNTJZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 435.57, ALogP 4.75, HBA 5, HBD 1, PSA 65.38, QED 0.47
Compound (SMILES): COc1cc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc(OC)c1
InChIKey: LVLOMOXHZKXMEJ-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 481.37, ALogP 3.57, HBA 5, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): Cn1c(-c2ccccc2)cnc1NCc1ccccc1O
InChIKey: ZHYXSDOSTXIBLD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 279.34, ALogP 3.4, HBA 4, HBD 2, PSA 50.08, QED 0.77
Compound (SMILES): Cn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCN(c4ccccc4)CC3)cc21
InChIKey: WFBNNUNIEJRFNC-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 = 158489.3 nM (pChEMBL 3.799999952316284)
Descriptors: MW 512.01, ALogP 4.49, HBA 6, HBD 0, PSA 62.62, QED 0.4
Compound (SMILES): Cc1ccc2oc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)c(C)c2c1
InChIKey: DIQYQWXOWPWWHD-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 390.51, ALogP 5.68, HBA 4, HBD 0, PSA 46.34, QED 0.44
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)C2Cc3ccccc3CN2S(C)(=O)=O)c(=O)n(C)c1=O
InChIKey: XKIZKPWUKXFIKI-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 492.55, ALogP -0.1, HBA 10, HBD 1, PSA 150.77, QED 0.42
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2c1c1ccccc1n2C
InChIKey: VEPWZDIGPDUXBL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 530.97, ALogP 4.97, HBA 8, HBD 1, PSA 104.45, QED 0.31
Compound (SMILES): CCN(CC)CCCNc1sc(S(=O)(=O)c2ccccc2)nc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MSBQMWGZDSWVSH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 528.12, ALogP 4.61, HBA 8, HBD 1, PSA 96.44, QED 0.36
Compound (SMILES): CN1CCN(C(CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)c2ccc(F)cc2)CC1
InChIKey: XCJOKNRAVYGAPC-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.46, ALogP 1.6, HBA 6, HBD 2, PSA 83.14, QED 0.7
Compound (SMILES): CCc1ccc(NC(=O)c2cc(C(C)=O)n3ccccc23)cc1
InChIKey: BBDODAOJZSHJOR-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 306.37, ALogP 3.96, HBA 3, HBD 1, PSA 50.58, QED 0.74
Compound (SMILES): COc1ccccc1CNC(=O)CCC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(N(C)C)cc3)N2C1=O
InChIKey: SAEPKBYEYZUIBR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 584.7, ALogP 4.19, HBA 8, HBD 2, PSA 115.7, QED 0.37