lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccsc1C(=O)OC(C)C(=O)NC1CCCCC1C
InChIKey: ROYAYUGRYGJSTN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.43, ALogP 3.3, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): Cc1c(Cl)c(S(N)(=O)=O)cc(S(N)(=O)=O)c1NC(=O)c1ccc(Cl)cc1
InChIKey: WPSGQNFKDREQNP-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.31, ALogP 1.85, HBA 5, HBD 3, PSA 149.42, QED 0.67
Compound (SMILES): O=C(NC1CC(=O)N(c2ccc(F)cc2)C1)C(c1ccccc1)c1ccccc1
InChIKey: MDDKIBQLDFNFAT-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 388.44, ALogP 3.88, HBA 2, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): CCN(C(=O)Cn1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O)c1ccc(C)c(C)c1
InChIKey: WVUFILCLMSPQET-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 576.69, ALogP 4.32, HBA 6, HBD 0, PSA 82.93, QED 0.33
Compound (SMILES): Cc1nnc(NC(=O)CSc2nccn2-c2ccc(Cl)cc2)s1
InChIKey: ILTCSSIZYNPKKH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.87, ALogP 3.42, HBA 7, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): O=C(Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1)c1ccco1
InChIKey: BSIWGSSXOXJEAM-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 348.41, ALogP 3.98, HBA 5, HBD 1, PSA 71.26, QED 0.77
Compound (SMILES): O=C(c1ccc(CSc2nc3ccncc3n2Cc2ccccc2)cc1)N1CCCCCC1
InChIKey: UMQFSTYBCRMDOO-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 456.62, ALogP 5.79, HBA 5, HBD 0, PSA 51.02, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)cc1
InChIKey: DURULFYMVIFBIR-ZDUSSCGKSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 266.34, ALogP 1.38, HBA 4, HBD 3, PSA 70.59, QED 0.7
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccccc1Cc1ccccc1
InChIKey: VOSZMAUZXPQAIX-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 386.5, ALogP 4.6, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1Cl
InChIKey: UDAJXFAARILBFS-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 417.87, ALogP 3.29, HBA 6, HBD 1, PSA 90.29, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(-c3cn4ccccc4n3)ccc2C)cc1
InChIKey: IMGYNVWRVWLXDD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.49, ALogP 4.07, HBA 5, HBD 2, PSA 92.57, QED 0.51
Compound (SMILES): O=C(OCC(=O)N1CCCCC1)c1nnc(O)c2ccccc12
InChIKey: MDXRXIUVNUWMHE-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 315.33, ALogP 1.5, HBA 6, HBD 1, PSA 92.62, QED 0.86
Compound (SMILES): CCOC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCc1ccc2c(c1)OCO2)OCO3
InChIKey: VHWCXKDNFXZPBT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 527.56, ALogP 2.61, HBA 11, HBD 1, PSA 127.21, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)[C@H](O)[C@@H]1C[C@@H]1C(=O)NC1CC1
InChIKey: RRNPJGAYOVLOGC-JAZQRGJZSA-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 461.56, ALogP 0.88, HBA 6, HBD 5, PSA 136.99, QED 0.35
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)NCCN3CCCC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIKey: VYYVSXHBGWKOBF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 495.67, ALogP 4.43, HBA 6, HBD 1, PSA 79.7, QED 0.64
Compound (SMILES): Cc1c(C(=O)N2CCCCCC2)c(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)n1C
InChIKey: ZFMYJWYELGWGGP-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 473.52, ALogP 4.36, HBA 5, HBD 1, PSA 80.64, QED 0.7
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCc2sc3nc(-c4ccc(C)cc4)nn3c2C)cc1
InChIKey: IKTVFIPAMLBJIE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 456.59, ALogP 3.99, HBA 7, HBD 1, PSA 85.59, QED 0.43
Compound (SMILES): CC1Cc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2N1C(=O)C1CCC1
InChIKey: IYKODBNTXDGOOI-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 402.49, ALogP 3.38, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)c1
InChIKey: UDLRLBUVUGTTLX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 433.89, ALogP 4.11, HBA 5, HBD 1, PSA 89.02, QED 0.61
Compound (SMILES): Cc1c(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)oc2ccccc12
InChIKey: GOXDLFNPACRWKQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 393.47, ALogP 4.44, HBA 6, HBD 1, PSA 67.6, QED 0.56
Compound (SMILES): COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)Nc4ccc(F)c(Cl)c4)c(C)n3n2)c1
InChIKey: PFZWEMHILKHZGV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 482.94, ALogP 5.39, HBA 6, HBD 1, PSA 77.75, QED 0.38
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3c(C)oc4ncn(CC(C)C)c(=O)c34)CC2)cc1
InChIKey: QMPROYBAPLWFIK-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 424.5, ALogP 2.92, HBA 7, HBD 0, PSA 80.81, QED 0.63
Compound (SMILES): O=C(NCCSCc1c(F)cccc1Cl)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: KTQWLXNLJLYSBR-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 485.05, ALogP 4.07, HBA 4, HBD 1, PSA 66.48, QED 0.54
Compound (SMILES): CCC(C)N(CCNC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)Cc1ccco1
InChIKey: CZYNOWLCDXWTMI-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 490.65, ALogP 2.99, HBA 8, HBD 2, PSA 104.01, QED 0.56
Compound (SMILES): CCOc1ccc(CNC(=O)c2cccc(NC(=O)N3CCSc4ncccc43)c2)cc1
InChIKey: YAIQJVKFPIHHQA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 448.55, ALogP 4.55, HBA 5, HBD 2, PSA 83.56, QED 0.58
Compound (SMILES): CCCCC(=O)Nc1nnc(SCc2cc(=O)n3cc(C)ccc3n2)s1
InChIKey: DRYVDCXBVNQCJK-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 389.51, ALogP 3.28, HBA 8, HBD 1, PSA 89.25, QED 0.49
Compound (SMILES): Cc1ccc(CS(=O)(=O)c2cn(CC(=O)N(C)c3ccccc3)c3ccccc23)cc1
InChIKey: WECGTOTUIBCYJH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 432.55, ALogP 4.59, HBA 4, HBD 0, PSA 59.38, QED 0.45
Compound (SMILES): Cc1ccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(N3CCN(c4ccccc4)CC3)o2)cc1
InChIKey: HAOLAULZRRDNIU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 477.56, ALogP 4.95, HBA 6, HBD 0, PSA 66.65, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)c2cn(Cc3cccc(Cl)c3)c3nc(C)ccc3c2=O)cc1
InChIKey: LFQRPANDADFWRJ-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 402.88, ALogP 4.95, HBA 4, HBD 0, PSA 51.96, QED 0.45
Compound (SMILES): O=C(Cn1cnc2ccccc21)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: SPDPQIPTTVUMBB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 384.46, ALogP 2.46, HBA 5, HBD 1, PSA 84.3, QED 0.73
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)C3CSC4(C)CCC(=O)N34)cc2)CC1
InChIKey: GGPCIWLQDZUKOC-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 437.59, ALogP 2.5, HBA 5, HBD 1, PSA 86.79, QED 0.78
Compound (SMILES): Nc1ccc(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c(Cl)c1
InChIKey: FAYLEAJHBNHJLN-UHFFFAOYSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.92, ALogP 3.51, HBA 5, HBD 1, PSA 97.54, QED 0.63
Compound (SMILES): COc1ccc(CCNC(=O)c2cc3c(=O)[nH]c4ccc(C)cc4c3s2)cc1OC
InChIKey: GAIMEPNMDXYLJD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.51, ALogP 4.04, HBA 5, HBD 2, PSA 80.42, QED 0.49
Compound (SMILES): COc1cccc(Cn2ncc3c4sc(Br)cc4n(C)c3c2=O)c1
InChIKey: SPXIMGWYLMAPCS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.29, ALogP 3.77, HBA 6, HBD 0, PSA 49.05, QED 0.52
Compound (SMILES): CCc1ccc(OCC(=O)Nc2nnc[nH]2)c(Br)c1
InChIKey: LAMPPSNGZPUTBL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 325.17, ALogP 2.15, HBA 4, HBD 2, PSA 79.9, QED 0.88
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CSc2c3c(nc4ccc(Cl)cc24)CCCC3)CC1
InChIKey: AJFGRHUVTRPJDS-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 447, ALogP 4.66, HBA 5, HBD 0, PSA 59.5, QED 0.49
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)c1
InChIKey: AJFHBMXQCXQOOL-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 503.58, ALogP 2.97, HBA 8, HBD 1, PSA 120.08, QED 0.5
Compound (SMILES): Cc1ccc(CNC(=O)CN2C(=O)C3CCCCN3c3ccc(C(=O)N(C)C)cc32)cc1
InChIKey: AEHWJJSSDMHLCV-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.54, ALogP 2.72, HBA 4, HBD 1, PSA 72.96, QED 0.79
Compound (SMILES): CN1CC[C@@]2(CCCN(C(=O)Oc3ccccc3)C2)C1
InChIKey: PZXUCEVKCCWVRO-INIZCTEOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.36, ALogP 2.6, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(NC(=O)N3CCSc4ncccc43)c2)cc1F
InChIKey: JVLOVTMHRAALIR-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 422.49, ALogP 4.93, HBA 4, HBD 2, PSA 74.33, QED 0.63
Compound (SMILES): CCN1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1
InChIKey: DQLNXBHQFVPAOD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 309.41, ALogP 3.58, HBA 2, HBD 0, PSA 26.79, QED 0.87
Compound (SMILES): Cc1ccccc1C(=O)NCC(=O)OCCOc1ccc(C(C)C)c(C)c1
InChIKey: TZKKBQHBQSDRFH-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 369.46, ALogP 3.78, HBA 4, HBD 1, PSA 64.63, QED 0.57
Compound (SMILES): Cc1ccccc1NC(=O)Nc1csc2c1CCCC2
InChIKey: OEPVBJLEQPMXEP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 286.4, ALogP 4.58, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCCCCC1=C2CNC(Cc3ccccc3)(C(=O)OC)C=C2C(C)C1=O
InChIKey: MIHKLBHGTJAMBX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.49, ALogP 3.77, HBA 4, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): O=C(NC1CC1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: CUNVFZZVDZWSKF-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 334.37, ALogP 2.52, HBA 3, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): Cc1ccc(CNC(=O)CC2Oc3ccc(Cl)cc3NC2=O)cc1
InChIKey: DLLRQHQXELWTCC-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 344.8, ALogP 3.05, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): COc1cccc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)c1
InChIKey: OUTYHQIXJXGTLR-NTEUORMPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.34, ALogP 3.94, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): CCOC(=O)[C@]1(C(NC(=O)OC)c2ccccc2)CCCC1=O
InChIKey: CAZFEKLDBIFYMD-FBMWCMRBSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 319.36, ALogP 2.39, HBA 5, HBD 1, PSA 81.7, QED 0.67
Compound (SMILES): CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)OC(C)C
InChIKey: HDWLUGYOLUHEMN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.31, ALogP 3.94, HBA 7, HBD 0, PSA 121.81, QED 0.34
Compound (SMILES): CCN1CCN(c2oc(/C=C/c3ccc(OC)c(OC)c3)nc2C#N)CC1
InChIKey: FCFYENLSVWLDSX-SOFGYWHQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 2.88, HBA 7, HBD 0, PSA 74.76, QED 0.78
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)C3(c4ccccc42)N(c2ccc(Cl)cc2)C(=O)CS3(=O)=O)c1
InChIKey: QEOOBNLPMREGBW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 480.97, ALogP 4.12, HBA 4, HBD 0, PSA 74.76, QED 0.56
Compound (SMILES): Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N3CCN(c4ccccc4)CC3)o2)o1
InChIKey: IFMHVLPNIQKVAR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.5, ALogP 5.02, HBA 7, HBD 0, PSA 78.67, QED 0.42
Compound (SMILES): Cc1c(C)c2ccc(OC(C)C(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)cc2oc1=O
InChIKey: XLNLCLWTBKGAEG-QZWQCQKHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.49, ALogP 3.33, HBA 5, HBD 1, PSA 79.98, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)c1
InChIKey: ZLSJYJQIKNDMBX-UIOOFZCWSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.56, ALogP 3.86, HBA 3, HBD 4, PSA 86.02, QED 0.36
Compound (SMILES): CCc1ccccc1NC(=O)c1cc(S(=O)(=O)NC2CCCC2)ccc1F
InChIKey: KCBQWQOFJINJFE-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 390.48, ALogP 3.86, HBA 3, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4ccc(Br)cc4)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: JXQRRVYZMHFZNR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 15410.6 nM (pChEMBL 4.809999942779541)
Descriptors: MW 510.39, ALogP 6.56, HBA 5, HBD 1, PSA 60.13, QED 0.29
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
InChIKey: NNHYDAJISGOSNF-RLCGNTSFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 654.15, ALogP 5.44, HBA 6, HBD 2, PSA 99.18, QED 0.32
Compound (SMILES): CS(=O)(=O)c1cccc(-c2csc(N3CCC(C(N)=O)CC3)n2)c1.O=C(O)C(F)(F)F
InChIKey: DVKFNBMEWLXMMO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 365.48, ALogP 1.92, HBA 6, HBD 1, PSA 93.36, QED 0.89
Compound (SMILES): Cc1ccc2scc(N3CCCCC3C)c(=O)c2c1
InChIKey: XCBBEWFQTJPOBR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 273.4, ALogP 3.95, HBA 3, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): Cc1ccc(-c2cc3c(n2-c2ccc(C)cc2)CC(C)(C)CC3=O)cc1
InChIKey: IAZAAOHNODCISQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 343.47, ALogP 5.92, HBA 2, HBD 0, PSA 22, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1cccc(C)c1C
InChIKey: PCEIFJNUIQAOOC-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 394.43, ALogP 4.17, HBA 5, HBD 2, PSA 89.8, QED 0.63
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(OC)cc3OC)nc(N3CCOCC3)n2)c(OC)c1
InChIKey: OAVZJBXWNWSMDV-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 468.51, ALogP 3.23, HBA 11, HBD 2, PSA 112.12, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)CNC(=O)COC(=O)C2CC2C)c1C
InChIKey: KZWQLMHDGATOER-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 318.37, ALogP 1.56, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): CCc1ccc2nc(N(Cc3cccnc3)C(=O)Cc3ccccc3)sc2c1
InChIKey: JDKRRBUEZAEJCY-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 387.51, ALogP 5.03, HBA 4, HBD 0, PSA 46.09, QED 0.47
Compound (SMILES): Cc1nn(CCCC(=O)NCc2cccc(F)c2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIKey: RZGMRYDNKFVPEB-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 433.49, ALogP 3.43, HBA 6, HBD 1, PSA 81.81, QED 0.48
Compound (SMILES): CCN(CC)CC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIKey: JUGSLZCFNSTKBN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.96, ALogP 4.51, HBA 7, HBD 1, PSA 70.07, QED 0.58
Compound (SMILES): COc1cc2nc(NCC(C)c3ccccc3)n3nc(-c4ccccc4)nc3c2cc1OC
InChIKey: LPOINARSRQKTQR-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 439.52, ALogP 5.18, HBA 7, HBD 1, PSA 73.57, QED 0.38
Compound (SMILES): Clc1nc(NCCc2ccccc2)c2ncn(-c3ccccc3)c2n1
InChIKey: PQLMHGORCZEQRE-UHFFFAOYSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 349.83, ALogP 4.12, HBA 5, HBD 1, PSA 55.63, QED 0.55
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(OCc3cc(=O)n4cc(C)ccc4n3)cc2)c1
InChIKey: PCUFFLMEFZEQTM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 429.48, ALogP 3.91, HBA 6, HBD 1, PSA 81.93, QED 0.48
Compound (SMILES): CCOc1ccc(-c2cc(CCCC(=O)NCCc3ccc(OCC)c(OCC)c3)no2)cc1
InChIKey: IQTDQWHNCATMRP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 466.58, ALogP 5.22, HBA 6, HBD 1, PSA 82.82, QED 0.35
Compound (SMILES): CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c4ccc5c(c4)OCCN5C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13
InChIKey: HZSYKEZYIDDRLV-BHRZLAGCSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 648.69, ALogP 1.61, HBA 12, HBD 0, PSA 144.35, QED 0.26
Compound (SMILES): Clc1ccc(CCNC(c2nnc(-c3ccccc3)o2)c2ccccc2Cl)cc1
InChIKey: ZWHGECRUIGFXQN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.33, ALogP 5.97, HBA 4, HBD 1, PSA 50.95, QED 0.4
Compound (SMILES): Cc1ccccc1Cn1c(CN2CCC(C(=O)NCCc3ccccc3)CC2)cc2ccccc21
InChIKey: UDDWERKZNUSLMC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.64, ALogP 5.57, HBA 3, HBD 1, PSA 37.27, QED 0.37
Compound (SMILES): Cc1ccc2c(Sc3ccccc3)c(C(=O)NCc3ccccc3F)[nH]c2c1
InChIKey: SPORPBFUIGGRNM-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 390.48, ALogP 5.7, HBA 2, HBD 2, PSA 44.89, QED 0.46
Compound (SMILES): Cc1noc(Cn2c(=O)c3cc4c(cc3n(CC(=O)Nc3ccc(C(C)C)cc3)c2=O)OCO4)n1
InChIKey: SMIBDHLCYUDBLQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 477.48, ALogP 2.39, HBA 10, HBD 1, PSA 130.48, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1
InChIKey: VBPPYNRRQKXVFW-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 440.53, ALogP 3.59, HBA 6, HBD 2, PSA 110.28, QED 0.58
Compound (SMILES): COc1cccc(NC(=O)c2c(C)nn(-c3cccc(C)c3)c2-n2cccc2)c1
InChIKey: FTCFJRCBNINJOL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.46, ALogP 4.54, HBA 5, HBD 1, PSA 61.08, QED 0.55