lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(CCNC(=O)C2COc3ccccc3C2)cc1OCC
InChIKey: ZRSLWWBDIVLRIK-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 369.46, ALogP 3.39, HBA 4, HBD 1, PSA 56.79, QED 0.77
Compound (SMILES): Cc1cc(F)ccc1NC(=O)CCS(=O)(=O)c1cccc2nsnc12
InChIKey: YJNUTHKJERQZIO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.44, ALogP 2.94, HBA 6, HBD 1, PSA 89.02, QED 0.74
Compound (SMILES): CC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCN(c2ccccc2)CC1
InChIKey: KJUFUDQJVYTOFE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.5, ALogP 3.29, HBA 4, HBD 0, PSA 52.98, QED 0.8
Compound (SMILES): CN1CCN(c2ncc3ncc(=O)n(Cc4ccc(F)cc4)c3n2)CC1
InChIKey: ZPOKDDXBEMYFAE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.39, ALogP 1.13, HBA 7, HBD 0, PSA 67.15, QED 0.7
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CCC(=O)N1CCOc2ccccc21
InChIKey: PMSQIIWKDWETBQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.82, ALogP 3.49, HBA 4, HBD 1, PSA 67.87, QED 0.87
Compound (SMILES): COc1cccc(CNC(=O)c2cccc(NC(=O)c3nsc4ccccc34)c2)c1
InChIKey: ZFQNLSQMZYEQSI-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 417.49, ALogP 4.49, HBA 5, HBD 2, PSA 80.32, QED 0.48
Compound (SMILES): O=C(Nc1ccc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1)c1ccccc1
InChIKey: FRPHDSAUZJMFHL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.53, ALogP 4.24, HBA 7, HBD 1, PSA 89.77, QED 0.45
Compound (SMILES): COc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c(OC)c1
InChIKey: MKAIYHIDVVZXRJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 500.49, ALogP 3.56, HBA 9, HBD 3, PSA 169.46, QED 0.21
Compound (SMILES): COCc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccccc12
InChIKey: OEVSJYJATIZSCL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 352.39, ALogP 2.33, HBA 6, HBD 0, PSA 71.7, QED 0.72
Compound (SMILES): Cc1cc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)ccc1Cl
InChIKey: VEEDHTPFDIHTRA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 408.91, ALogP 3.45, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): CC1CCCN(C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)C1
InChIKey: YRGYULRTPKKTRM-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 321.42, ALogP 1.75, HBA 3, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): CCOc1ccccc1CNC(=O)Cn1ncn2nc(-c3cccs3)cc2c1=O
InChIKey: APIQOEIRDLSIKY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.47, ALogP 2.33, HBA 8, HBD 1, PSA 90.52, QED 0.51
Compound (SMILES): COc1ccccc1C(=O)NCc1ccc2c(c1)CCN2C(=O)c1ccncc1
InChIKey: VVHAMFNHVDPWMB-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 387.44, ALogP 3.22, HBA 4, HBD 1, PSA 71.53, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2CCC2=CCCCC2)cc1
InChIKey: KXUJYDHTRFJNGW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.54, ALogP 4.75, HBA 4, HBD 1, PSA 78.95, QED 0.47
Compound (SMILES): Cc1cc(O)c(CN(C)C)c2c1C(=O)/C(=C/c1ccco1)O2
InChIKey: HOBSMAHCDHPHMN-ZSOIEALJSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.33, ALogP 2.97, HBA 5, HBD 1, PSA 62.91, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)C(c3ccc(F)cc3)=NC23CCCCC3)c(C)c1
InChIKey: MKSAZPDCMKVEQZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.49, ALogP 4.37, HBA 3, HBD 1, PSA 61.77, QED 0.82
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)CCN(c2ccccn2)CC3)cc1
InChIKey: YIIOHHJPSDULCE-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 365.48, ALogP 3.61, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): CC(C)[C@@H](C(=O)NC1CC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O
InChIKey: UWZYFRAAONHVCD-JTSKRJEESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.48, ALogP 2.51, HBA 3, HBD 2, PSA 85.51, QED 0.78
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)Nc3ccc(NC(C)=O)cc3)no2)cc1
InChIKey: KVQGUYIVUYJOHV-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 365.39, ALogP 3.95, HBA 5, HBD 2, PSA 93.46, QED 0.69
Compound (SMILES): CC(=O)N1CCc2c(sc3c2c(=O)n(CCc2ccccc2)c(=O)n3CC(=O)Nc2ccccc2F)C1
InChIKey: LLLFGVHORXQIPS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 520.59, ALogP 3.15, HBA 7, HBD 1, PSA 93.41, QED 0.42
Compound (SMILES): Cc1ccccc1NC(=O)CCn1nc(-c2ccccc2)c2ccccc2c1=O
InChIKey: CUHXVZSZKTUJSX-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 383.45, ALogP 4.4, HBA 4, HBD 1, PSA 63.99, QED 0.56
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(Nc3nc4ccccc4n4nnnc34)c2)cc1
InChIKey: ODECYWAHMZCVSI-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 409.45, ALogP 3.65, HBA 7, HBD 2, PSA 97.1, QED 0.46
Compound (SMILES): C=CCSCC(N)C(=O)O
InChIKey: ZFAHNWWNDFHPOH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 161.23, ALogP 0.32, HBA 3, HBD 2, PSA 63.32, QED 0.45
Compound (SMILES): Cc1cc2c(c(=O)o1)[C@H](O)[C@H]1O[C@@H]1C2=O
InChIKey: RCTQINMBQHWRCE-DJLDLDEBSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 208.17, ALogP -0.05, HBA 5, HBD 1, PSA 80.04, QED 0.6
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(Br)cc2)C3=N1
InChIKey: CHKVAJSPNGBPPT-FUJBFKHSSA-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 694.56, ALogP 3.72, HBA 10, HBD 0, PSA 131.88, QED 0.27
Compound (SMILES): CCCc1nnc(NC(=O)Nc2ccccc2Cl)s1
InChIKey: SFNBACVZMZSDHA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.78, ALogP 3.79, HBA 4, HBD 2, PSA 66.91, QED 0.9
Compound (SMILES): O=C(NCc1cccc(F)c1)c1ccc(C[S+]([O-])c2ccccc2Cl)o1
InChIKey: OOTRHILLKGDJJX-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 391.85, ALogP 4.31, HBA 3, HBD 1, PSA 65.3, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)N2CCCC3(CCN(C(=O)c4ccncc4)CC3)C2)cc1
InChIKey: WTZUNHLGQXIJIO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.5, ALogP 3.64, HBA 4, HBD 1, PSA 74.77, QED 0.84
Compound (SMILES): CC(C)NC(=O)C1(S(=O)(=O)c2ccccc2)CC=CC1
InChIKey: VPJDWQLWYSGLBR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 293.39, ALogP 2.07, HBA 3, HBD 1, PSA 63.24, QED 0.86
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(C[C@H]3CCCO3)c2=O)cc1
InChIKey: ZFRJZXQECOAYPN-QGZVFWFLSA-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 423.47, ALogP 1.88, HBA 9, HBD 0, PSA 91.6, QED 0.61
Compound (SMILES): O=C(Nc1ncccc1O)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: JWQRXWUNCADMIE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67547 nM (pChEMBL 4.170000076293945)
Descriptors: MW 318.33, ALogP 3.27, HBA 4, HBD 2, PSA 79.29, QED 0.72
Compound (SMILES): Cc1ccc(-n2nc(C(=O)NCCN(C)C)c(=O)n(C)c2=O)cc1
InChIKey: STPGSALXLSEOMP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 331.38, ALogP -0.47, HBA 7, HBD 1, PSA 89.23, QED 0.8
Compound (SMILES): COc1ccc(CC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1OC
InChIKey: GHSYHLXUPVWUCR-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 385.44, ALogP 0.43, HBA 7, HBD 0, PSA 99.21, QED 0.63
Compound (SMILES): Cc1cccc(N2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)c1C
InChIKey: IBLSNVCYPHWLMH-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 376.51, ALogP 3.5, HBA 6, HBD 0, PSA 50.08, QED 0.69
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)sc2nc(-c4ccc(C)cc4C)cn23)C1
InChIKey: ZHHSZDCMIMIKRJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.59, ALogP 5.25, HBA 6, HBD 0, PSA 63.91, QED 0.39
Compound (SMILES): Cn1ncc2c(NCc3ccc(Cl)cc3)ncnc21
InChIKey: JMHQWHUUDRUTPU-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 273.73, ALogP 2.63, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): COc1ccccc1CCn1c(=O)c(-c2cn(C)c3ccccc23)nc2cncnc21
InChIKey: PLHBQFNQKOFFFI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.47, ALogP 3.6, HBA 7, HBD 0, PSA 74.83, QED 0.44
Compound (SMILES): COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: XFZWTOAVXZCYSP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.87, ALogP 3.95, HBA 8, HBD 0, PSA 88.36, QED 0.43
Compound (SMILES): COP(=O)(OC)[C@@H](O)C(Cl)(Cl)Cl
InChIKey: NFACJZMKEDPNKN-GSVOUGTGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.44, ALogP 2.16, HBA 4, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2cccnc21)Nc1ccccc1F
InChIKey: GVCUFWYOTMZAKO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.43, ALogP 2.45, HBA 7, HBD 1, PSA 85.99, QED 0.55
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCN(C)CC4)nc3n(CCC#N)c2=O)cc1
InChIKey: USJIODRRONGRON-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 1.53, HBA 9, HBD 0, PSA 100.17, QED 0.63
Compound (SMILES): CCC(=O)Nc1cc(-c2nc3cc(C)cc(C)c3o2)ccc1C
InChIKey: QIUQMTGTOQSSLW-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 308.38, ALogP 4.77, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O
InChIKey: XNERIDNIKIKOBV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.35, ALogP 2.67, HBA 6, HBD 1, PSA 94.17, QED 0.57
Compound (SMILES): O=C(C1CCCCC1)N(Cc1cccnc1)c1nc2c(F)cccc2s1
InChIKey: GXJRMJMWPQCOSQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 369.47, ALogP 4.94, HBA 4, HBD 0, PSA 46.09, QED 0.65
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)C1
InChIKey: LHRPIJKDBXQRHZ-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 420.49, ALogP 2.17, HBA 6, HBD 1, PSA 105.92, QED 0.69
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIKey: GCKADFRFOQMIHU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 451.32, ALogP 2.02, HBA 4, HBD 2, PSA 98.82, QED 0.67
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(OC)c(OC)c2)CC1
InChIKey: XRJPOCJSLBPDJA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 493.58, ALogP 2.86, HBA 7, HBD 2, PSA 127.03, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2cccs2)cc1
InChIKey: GSCRWGNQGLFXOC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 390.46, ALogP 5.24, HBA 4, HBD 2, PSA 71.34, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)c2c(C(=O)c3ccc(C)c(C)c3)cnc3ccc(C)cc23)cc1
InChIKey: CRTJBRJSYPOQKH-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 445.54, ALogP 5.23, HBA 5, HBD 0, PSA 73.33, QED 0.39
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
InChIKey: QUFKPVFFAJAFLD-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 479.55, ALogP 3.49, HBA 4, HBD 1, PSA 86.79, QED 0.66
Compound (SMILES): Fc1ccc(Nc2ccnc(-c3ccoc3)n2)cc1
InChIKey: JPPFHOCRTNSIJF-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 255.25, ALogP 3.62, HBA 4, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): COc1ccc(-c2cn3c(n2)sc2cc(C(=O)Nc4ccc(C)c(C)c4)ccc23)cc1
InChIKey: DNNWJSBWDLAPGZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 427.53, ALogP 6.09, HBA 5, HBD 1, PSA 55.63, QED 0.38
Compound (SMILES): CCCOC(=O)c1ccc(Nc2c(C(=O)OCC)cnc3c(C)cc(Cl)cc23)cc1
InChIKey: QUVFPQDRYNGCIP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.9, ALogP 5.68, HBA 6, HBD 1, PSA 77.52, QED 0.49
Compound (SMILES): Cc1ccn2c(=O)c(NC(=O)c3cccc([N+](=O)[O-])c3C)c(C)nc2c1
InChIKey: GPJVSQZGAOXHIW-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 352.35, ALogP 2.78, HBA 6, HBD 1, PSA 106.61, QED 0.58
Compound (SMILES): CCSc1nn(CC(=O)Nc2ccc(C(=O)OC)cc2)c(N)c1S(=O)(=O)c1ccc(C)cc1
InChIKey: YLOKYWHBCUMVAD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 488.59, ALogP 3.14, HBA 9, HBD 2, PSA 133.38, QED 0.36
Compound (SMILES): Cc1ccc(-n2c3c(cc(-c4nc(-c5ccc(Cl)cc5)cs4)c2=O)C(=O)CC(C)(C)C3)cc1C
InChIKey: NHBPVDTTZBFCCL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 489.04, ALogP 7.05, HBA 5, HBD 0, PSA 51.96, QED 0.31
Compound (SMILES): CCOc1ccc(C(=O)NCC(c2cccs2)S(=O)(=O)c2ccccc2)cc1
InChIKey: AGMVUWCOOLUYEC-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 415.54, ALogP 4.09, HBA 5, HBD 1, PSA 72.47, QED 0.6
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCCC4)c[nH]3)CC2)c1
InChIKey: DNLIFJZXEOVHTJ-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 416.55, ALogP 2.38, HBA 4, HBD 1, PSA 76.72, QED 0.83
Compound (SMILES): COCCn1c(=O)c(-c2cn(C)c3ccccc23)nc2cnc(OCc3ccccc3)nc21
InChIKey: NGMGPFHBDYUGCW-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 441.49, ALogP 3.57, HBA 8, HBD 0, PSA 84.06, QED 0.38
Compound (SMILES): Clc1cccc(-c2ccc3ncnc(NCc4ccc5c(c4)OCO5)c3c2)c1
InChIKey: YPDGRDKWNKBYTA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 389.84, ALogP 5.29, HBA 5, HBD 1, PSA 56.27, QED 0.51
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2)c1c(F)cccc1Cl
InChIKey: NQWNGEZMNPUEAE-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 = 24939 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.94, ALogP 4.93, HBA 4, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: CXDIHBSCTRWOGU-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 539.99, ALogP 2.56, HBA 5, HBD 1, PSA 103.86, QED 0.58
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(Nc3ccccc3)nc2n1Cc1cccs1
InChIKey: SQDWPECWDPCLOU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 439.54, ALogP 4.83, HBA 7, HBD 1, PSA 72.7, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3cccs3)no2)cc1OC
InChIKey: KOPCCOKBYXAIDC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.39, ALogP 3.35, HBA 6, HBD 1, PSA 73.59, QED 0.74
Compound (SMILES): COC(=O)c1cc2occc2n1Cc1ccc(F)cc1Cl
InChIKey: CIXLJIFMLWJBPO-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 307.71, ALogP 3.86, HBA 4, HBD 0, PSA 44.37, QED 0.69
Compound (SMILES): CCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCN(CC)CC3)cc21
InChIKey: FPYBMIGAQDNYDL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 485.63, ALogP 4.14, HBA 6, HBD 0, PSA 62.62, QED 0.53
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N/CCc3c[nH]c4ccccc34)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12
InChIKey: SGJWMVBQHJVBGS-UCKRWBIHSA-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 663.78, ALogP 5.83, HBA 7, HBD 1, PSA 124.61, QED 0.29
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(F)c(C)c2)c1
InChIKey: MOOBQGOSIAIOQZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.55, ALogP 4.16, HBA 6, HBD 1, PSA 81.7, QED 0.51
Compound (SMILES): CCCCOc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(C)c32)cc1OC
InChIKey: RNWQURMGXMODES-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.31, ALogP 4.67, HBA 4, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)c2ccc(CC(=O)N3CCOCC3)s2)c(C)c1
InChIKey: DHFYLCUKHFEJEI-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 401.48, ALogP 2.81, HBA 6, HBD 0, PSA 72.91, QED 0.55
Compound (SMILES): C=C1CCN(c2ccc(C(=O)NCc3ccccc3)cc2[N+](=O)[O-])CC1
InChIKey: DGHQHARXDVEUOJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.41, ALogP 3.68, HBA 4, HBD 1, PSA 75.48, QED 0.51
Compound (SMILES): CCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12
InChIKey: SAOMPGOZGMMAQF-NRFANRHFSA-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 448.48, ALogP 3.42, HBA 5, HBD 3, PSA 121.63, QED 0.34
Compound (SMILES): CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(C)=O
InChIKey: RDJTWDKSYLLHRW-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 22492.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.25, ALogP 2.94, HBA 6, HBD 0, PSA 112.58, QED 0.35
Compound (SMILES): Cc1ccc(Cn2c(C(=O)Nc3ccc(Cl)cc3)cc3sccc32)cc1
InChIKey: BHQDYIJAKZUDJX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.9, ALogP 5.97, HBA 3, HBD 1, PSA 34.03, QED 0.46
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])c(Nc2cccc3ccccc23)c([N+](=O)[O-])c1
InChIKey: BDGZNKMKXGFBIU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 353.29, ALogP 4.1, HBA 6, HBD 2, PSA 135.61, QED 0.52
Compound (SMILES): Cc1c(C(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)oc2cc(Br)ccc12
InChIKey: IJVBUGREXJQSCK-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 467.36, ALogP 6.01, HBA 4, HBD 0, PSA 49.83, QED 0.35
Compound (SMILES): Cc1cc(OCC(=O)Nc2nnc[nH]2)c(C)c(C)c1Br
InChIKey: KDKPGIRUOACYKT-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 = 10 nM (pChEMBL 8)
Descriptors: MW 339.19, ALogP 2.51, HBA 4, HBD 2, PSA 79.9, QED 0.9