lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)N(c2ccncc2)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n1C
InChIKey: CLUZPCFYYYABNM-HKBQPEDESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 685.78, ALogP 5.71, HBA 9, HBD 1, PSA 109.6, QED 0.23
Compound (SMILES): CN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc3c(cc2-c2cc(C(=O)N(c4ccc(O)cc4)N4CCN(C)CC4)c(C(F)(F)F)n2C)OCO3)CC1
InChIKey: WUACYSFFRQJIIX-PMERELPUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 52.9 nM (pChEMBL 7.28000020980835)
Descriptors: MW 773.86, ALogP 4.77, HBA 10, HBD 1, PSA 97.2, QED 0.29
Compound (SMILES): COCCc1c(C(=O)N(c2ccc(O)cc2)c2cnc3ccn(C)c3c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n1C
InChIKey: YVGRJBGGEYSIJG-XIFFEERXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 782.9, ALogP 6.08, HBA 11, HBD 1, PSA 123.76, QED 0.18
Compound (SMILES): Cc1c(C(=O)N(C2=CC3C(C=CN3C)N=C2)c2ccc(O)cc2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIKey: KCOLLUKNYKDQIP-RKZKISGDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 731.3, ALogP 6.07, HBA 8, HBD 1, PSA 93.85, QED 0.25
Compound (SMILES): Cc1c(C(=O)N(c2ccc(O)cc2)c2cnn(C)c2)cc(-c2ccc(F)cc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIKey: PFOLTPXVDJACDK-PMERELPUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 662.77, ALogP 5.46, HBA 8, HBD 1, PSA 96.07, QED 0.25
Compound (SMILES): Cc1cc2c(C(=O)Cc3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)Cc3ccccc3)c(O)c(O)cc2c1O
InChIKey: IDXSKODLTDOMPF-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Flu-BakBH3 peptide binding to GST-tagged Bcl2 (unknown origin) after 2 mins by fluorescence polarization assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 614.65, ALogP 7.36, HBA 8, HBD 6, PSA 155.52, QED 0.08
Compound (SMILES): CCc1cc2c(C(=O)CC(C)C)c(O)c(O)cc2c(O)c1-c1c(CC)cc2c(C(=O)CC(C)C)c(O)c(O)cc2c1O
InChIKey: UVQBQJIYSAORKA-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Fluorescence Polarization Assays: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR) was labeled at the N-terminus with fluorescein isothiocyanate (FITC) (Molecular Probes) and purified by HPLC. For competitive binding assays, 100 nM GST-BCL-XL DTM protein was preincubated with the tested compound at varying concentrations in 47.5 uL PBS (pH=7.4) in 96-well black plates at room temperature for 10 min, then 2.5 uL of 100 nM FITC-labeled Bak BH3 peptide was added to produce a final volume of 50 uL. The wild-type and mutant Bak BH3 peptides were included in each assay plate as positive and negative controls, respectively.After 30 min incubation at room temperature, the polarization values in millipolarization units were measured at excitation/emission wavelengths of 480/535 nm with a multilabel plate reader (PerkinElmer). IC50 was determined by fitting the experimental data to a sigmoidal dose-response nonlinear regression model (SigmaPlot 10.0.1, Systat Software, Inc., San Jose, Calif., USA).
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 574.67, ALogP 7.48, HBA 8, HBD 6, PSA 155.52, QED 0.09
Compound (SMILES): CCCCC(CC)CC(=O)c1c(O)c(O)cc2c(O)c(-c3c(C)cc4c(C(=O)CC(CC)CCCC)c(O)c(O)cc4c3O)c(C)cc12
InChIKey: JOGKGDWWBDSZQQ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Fluorescence Polarization Assays: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR) was labeled at the N-terminus with fluorescein isothiocyanate (FITC) (Molecular Probes) and purified by HPLC. For competitive binding assays, 100 nM GST-BCL-XL DTM protein was preincubated with the tested compound at varying concentrations in 47.5 uL PBS (pH=7.4) in 96-well black plates at room temperature for 10 min, then 2.5 uL of 100 nM FITC-labeled Bak BH3 peptide was added to produce a final volume of 50 uL. The wild-type and mutant Bak BH3 peptides were included in each assay plate as positive and negative controls, respectively.After 30 min incubation at room temperature, the polarization values in millipolarization units were measured at excitation/emission wavelengths of 480/535 nm with a multilabel plate reader (PerkinElmer). IC50 was determined by fitting the experimental data to a sigmoidal dose-response nonlinear regression model (SigmaPlot 10.0.1, Systat Software, Inc., San Jose, Calif., USA).
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 658.83, ALogP 10.09, HBA 8, HBD 6, PSA 155.52, QED 0.05
Compound (SMILES): Cc1cc2c(C(=O)C3CCCC3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)C3CCCC3)c(O)c(O)cc2c1O
InChIKey: BLIKJOLIEZGKCN-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Fluorescence Polarization Assays: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR) was labeled at the N-terminus with fluorescein isothiocyanate (FITC) (Molecular Probes) and purified by HPLC. For competitive binding assays, 100 nM GST-BCL-XL DTM protein was preincubated with the tested compound at varying concentrations in 47.5 uL PBS (pH=7.4) in 96-well black plates at room temperature for 10 min, then 2.5 uL of 100 nM FITC-labeled Bak BH3 peptide was added to produce a final volume of 50 uL. The wild-type and mutant Bak BH3 peptides were included in each assay plate as positive and negative controls, respectively.After 30 min incubation at room temperature, the polarization values in millipolarization units were measured at excitation/emission wavelengths of 480/535 nm with a multilabel plate reader (PerkinElmer). IC50 was determined by fitting the experimental data to a sigmoidal dose-response nonlinear regression model (SigmaPlot 10.0.1, Systat Software, Inc., San Jose, Calif., USA).
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 570.64, ALogP 7.26, HBA 8, HBD 6, PSA 155.52, QED 0.11
Compound (SMILES): Cc1cc2c(C(=O)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: VCXSBTUFDJGCKU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Fluorescence Polarization Assays: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR) was labeled at the N-terminus with fluorescein isothiocyanate (FITC) (Molecular Probes) and purified by HPLC. For competitive binding assays, 100 nM GST-BCL-XL DTM protein was preincubated with the tested compound at varying concentrations in 47.5 uL PBS (pH=7.4) in 96-well black plates at room temperature for 10 min, then 2.5 uL of 100 nM FITC-labeled Bak BH3 peptide was added to produce a final volume of 50 uL. The wild-type and mutant Bak BH3 peptides were included in each assay plate as positive and negative controls, respectively.After 30 min incubation at room temperature, the polarization values in millipolarization units were measured at excitation/emission wavelengths of 480/535 nm with a multilabel plate reader (PerkinElmer). IC50 was determined by fitting the experimental data to a sigmoidal dose-response nonlinear regression model (SigmaPlot 10.0.1, Systat Software, Inc., San Jose, Calif., USA).
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 586.6, ALogP 6.97, HBA 8, HBD 6, PSA 155.52, QED 0.09
Compound (SMILES): Cc1cc2c(C(=O)c3cccc4ccccc34)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)c3cccc4ccccc34)c(O)c(O)cc2c1O
InChIKey: GBLSESKAVMAIIN-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Fluorescence Polarization Assays: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR) was labeled at the N-terminus with fluorescein isothiocyanate (FITC) (Molecular Probes) and purified by HPLC. For competitive binding assays, 100 nM GST-BCL-XL DTM protein was preincubated with the tested compound at varying concentrations in 47.5 uL PBS (pH=7.4) in 96-well black plates at room temperature for 10 min, then 2.5 uL of 100 nM FITC-labeled Bak BH3 peptide was added to produce a final volume of 50 uL. The wild-type and mutant Bak BH3 peptides were included in each assay plate as positive and negative controls, respectively.After 30 min incubation at room temperature, the polarization values in millipolarization units were measured at excitation/emission wavelengths of 480/535 nm with a multilabel plate reader (PerkinElmer). IC50 was determined by fitting the experimental data to a sigmoidal dose-response nonlinear regression model (SigmaPlot 10.0.1, Systat Software, Inc., San Jose, Calif., USA).
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 686.72, ALogP 9.28, HBA 8, HBD 6, PSA 155.52, QED 0.08
Compound (SMILES): Cc1cc2c(C(=O)c3ccc(C(F)(F)F)cc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)c3ccc(C(F)(F)F)cc3)c(O)c(O)cc2c1O
InChIKey: YXAYUHYBVCGPJC-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Fluorescence Polarization Assays: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR) was labeled at the N-terminus with fluorescein isothiocyanate (FITC) (Molecular Probes) and purified by HPLC. For competitive binding assays, 100 nM GST-BCL-XL DTM protein was preincubated with the tested compound at varying concentrations in 47.5 uL PBS (pH=7.4) in 96-well black plates at room temperature for 10 min, then 2.5 uL of 100 nM FITC-labeled Bak BH3 peptide was added to produce a final volume of 50 uL. The wild-type and mutant Bak BH3 peptides were included in each assay plate as positive and negative controls, respectively.After 30 min incubation at room temperature, the polarization values in millipolarization units were measured at excitation/emission wavelengths of 480/535 nm with a multilabel plate reader (PerkinElmer). IC50 was determined by fitting the experimental data to a sigmoidal dose-response nonlinear regression model (SigmaPlot 10.0.1, Systat Software, Inc., San Jose, Calif., USA).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 722.59, ALogP 9.01, HBA 8, HBD 6, PSA 155.52, QED 0.06
Compound (SMILES): Cc1ccc(CC(=O)c2c(O)c(O)cc3c(O)c(-c4c(C)cc5c(C(=O)Cc6ccc(C)cc6)c(O)c(O)cc5c4O)c(C)cc23)cc1
InChIKey: BRDPEGAOEASGCO-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Fluorescence Polarization Assays: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR) was labeled at the N-terminus with fluorescein isothiocyanate (FITC) (Molecular Probes) and purified by HPLC. For competitive binding assays, 100 nM GST-BCL-XL DTM protein was preincubated with the tested compound at varying concentrations in 47.5 uL PBS (pH=7.4) in 96-well black plates at room temperature for 10 min, then 2.5 uL of 100 nM FITC-labeled Bak BH3 peptide was added to produce a final volume of 50 uL. The wild-type and mutant Bak BH3 peptides were included in each assay plate as positive and negative controls, respectively.After 30 min incubation at room temperature, the polarization values in millipolarization units were measured at excitation/emission wavelengths of 480/535 nm with a multilabel plate reader (PerkinElmer). IC50 was determined by fitting the experimental data to a sigmoidal dose-response nonlinear regression model (SigmaPlot 10.0.1, Systat Software, Inc., San Jose, Calif., USA).
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 642.7, ALogP 7.98, HBA 8, HBD 6, PSA 155.52, QED 0.08
Compound (SMILES): Cc1cc2c(C(=O)Cc3cccc(Br)c3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)Cc3cccc(Br)c3)c(O)c(O)cc2c1O
InChIKey: SFWWUWFZJSYSMA-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Fluorescence Polarization Assays: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR) was labeled at the N-terminus with fluorescein isothiocyanate (FITC) (Molecular Probes) and purified by HPLC. For competitive binding assays, 100 nM GST-BCL-XL DTM protein was preincubated with the tested compound at varying concentrations in 47.5 uL PBS (pH=7.4) in 96-well black plates at room temperature for 10 min, then 2.5 uL of 100 nM FITC-labeled Bak BH3 peptide was added to produce a final volume of 50 uL. The wild-type and mutant Bak BH3 peptides were included in each assay plate as positive and negative controls, respectively.After 30 min incubation at room temperature, the polarization values in millipolarization units were measured at excitation/emission wavelengths of 480/535 nm with a multilabel plate reader (PerkinElmer). IC50 was determined by fitting the experimental data to a sigmoidal dose-response nonlinear regression model (SigmaPlot 10.0.1, Systat Software, Inc., San Jose, Calif., USA).
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 772.44, ALogP 8.89, HBA 8, HBD 6, PSA 155.52, QED 0.07
Compound (SMILES): Cc1cc2c(C(=O)Cc3ccc(OC(F)(F)F)cc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)Cc3ccc(OC(F)(F)F)cc3)c(O)c(O)cc2c1O
InChIKey: YSHYXLLIUGRBFG-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Fluorescence Polarization Assays: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR) was labeled at the N-terminus with fluorescein isothiocyanate (FITC) (Molecular Probes) and purified by HPLC. For competitive binding assays, 100 nM GST-BCL-XL DTM protein was preincubated with the tested compound at varying concentrations in 47.5 uL PBS (pH=7.4) in 96-well black plates at room temperature for 10 min, then 2.5 uL of 100 nM FITC-labeled Bak BH3 peptide was added to produce a final volume of 50 uL. The wild-type and mutant Bak BH3 peptides were included in each assay plate as positive and negative controls, respectively.After 30 min incubation at room temperature, the polarization values in millipolarization units were measured at excitation/emission wavelengths of 480/535 nm with a multilabel plate reader (PerkinElmer). IC50 was determined by fitting the experimental data to a sigmoidal dose-response nonlinear regression model (SigmaPlot 10.0.1, Systat Software, Inc., San Jose, Calif., USA).
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 782.64, ALogP 9.16, HBA 10, HBD 6, PSA 173.98, QED 0.05
Compound (SMILES): Cc1cc2c(C(=O)CCc3ccc(F)cc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)CCc3ccc(F)cc3)c(O)c(O)cc2c1O
InChIKey: YBHPMDPYYNBBQF-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Fluorescence Polarization Assays: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR) was labeled at the N-terminus with fluorescein isothiocyanate (FITC) (Molecular Probes) and purified by HPLC. For competitive binding assays, 100 nM GST-BCL-XL DTM protein was preincubated with the tested compound at varying concentrations in 47.5 uL PBS (pH=7.4) in 96-well black plates at room temperature for 10 min, then 2.5 uL of 100 nM FITC-labeled Bak BH3 peptide was added to produce a final volume of 50 uL. The wild-type and mutant Bak BH3 peptides were included in each assay plate as positive and negative controls, respectively.After 30 min incubation at room temperature, the polarization values in millipolarization units were measured at excitation/emission wavelengths of 480/535 nm with a multilabel plate reader (PerkinElmer). IC50 was determined by fitting the experimental data to a sigmoidal dose-response nonlinear regression model (SigmaPlot 10.0.1, Systat Software, Inc., San Jose, Calif., USA).
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 678.68, ALogP 8.42, HBA 8, HBD 6, PSA 155.52, QED 0.07
Compound (SMILES): N#CC1CCCN1C(=O)CNCC(O)COc1ccccc1
InChIKey: IRTKELPEZOBDMX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In Vitro Enzyme Assay: The proteolytic enzyme, Dipeptidyle Peptidase IV (DppIV) was monitored in vitro by the substrate Gly-Pro 4-methoxy-β-naphthylamide while in the presence of compound 7. 20 ul of 1.3 mM DppIV was pipetted into twenty-four micro centrifuge tubes containing various concentrations of compound 7 in a total volume of 100 uL. The samples were thoroughly vortexed and centrifuged at 5,000 RPM for 30 seconds. The micro centrifuge tube were then placed in a 37° C. water bath and incubated for 30 minutes. After incubation, 0.625 uM of substrate was added and the volume was adjusted to 130 uM with incubation buffer. Samples were thoroughly mixed and centrifuged at 5,000 RPM for 30 seconds before placed in a 37° C. water bath for an additional 30 minutes. The reaction was terminated by adding 1 ml of 100 mM Citrate buffer pH 4.0 and vortexing thoroughly for 1 minute. The excitation and emission spectrum of each sample was measured at 340 nm and 425 nm respectfully on a Fluoromax-II Fluorometer.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 303.36, ALogP 0.53, HBA 5, HBD 2, PSA 85.59, QED 0.77
Compound (SMILES): O=C(CNCC(O)COc1ccccc1)N1CCCC1
InChIKey: ZCUVBBUPUWAOEQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In Vitro Enzyme Assay: The proteolytic enzyme, Dipeptidyle Peptidase IV (DppIV) was monitored in vitro by the substrate Gly-Pro 4-methoxy-β-naphthylamide while in the presence of compound 7. 20 ul of 1.3 mM DppIV was pipetted into twenty-four micro centrifuge tubes containing various concentrations of compound 7 in a total volume of 100 uL. The samples were thoroughly vortexed and centrifuged at 5,000 RPM for 30 seconds. The micro centrifuge tube were then placed in a 37° C. water bath and incubated for 30 minutes. After incubation, 0.625 uM of substrate was added and the volume was adjusted to 130 uM with incubation buffer. Samples were thoroughly mixed and centrifuged at 5,000 RPM for 30 seconds before placed in a 37° C. water bath for an additional 30 minutes. The reaction was terminated by adding 1 ml of 100 mM Citrate buffer pH 4.0 and vortexing thoroughly for 1 minute. The excitation and emission spectrum of each sample was measured at 340 nm and 425 nm respectfully on a Fluoromax-II Fluorometer.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 278.35, ALogP 0.64, HBA 4, HBD 2, PSA 61.8, QED 0.77
Compound (SMILES): CC(C)C(NCC(O)COc1ccccc1)C(=O)N1CCCC1
InChIKey: RFENKYREPXLEDW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In Vitro Enzyme Assay: The proteolytic enzyme, Dipeptidyle Peptidase IV (DppIV) was monitored in vitro by the substrate Gly-Pro 4-methoxy-β-naphthylamide while in the presence of compound 7. 20 ul of 1.3 mM DppIV was pipetted into twenty-four micro centrifuge tubes containing various concentrations of compound 7 in a total volume of 100 uL. The samples were thoroughly vortexed and centrifuged at 5,000 RPM for 30 seconds. The micro centrifuge tube were then placed in a 37° C. water bath and incubated for 30 minutes. After incubation, 0.625 uM of substrate was added and the volume was adjusted to 130 uM with incubation buffer. Samples were thoroughly mixed and centrifuged at 5,000 RPM for 30 seconds before placed in a 37° C. water bath for an additional 30 minutes. The reaction was terminated by adding 1 ml of 100 mM Citrate buffer pH 4.0 and vortexing thoroughly for 1 minute. The excitation and emission spectrum of each sample was measured at 340 nm and 425 nm respectfully on a Fluoromax-II Fluorometer.
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 320.43, ALogP 1.66, HBA 4, HBD 2, PSA 61.8, QED 0.76
Compound (SMILES): CCC(C)C(NCC(O)COc1ccccc1)C(=O)N1CCCC1
InChIKey: RBOIAMGOOLGCGW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In Vitro Enzyme Assay: The proteolytic enzyme, Dipeptidyle Peptidase IV (DppIV) was monitored in vitro by the substrate Gly-Pro 4-methoxy-β-naphthylamide while in the presence of compound 7. 20 ul of 1.3 mM DppIV was pipetted into twenty-four micro centrifuge tubes containing various concentrations of compound 7 in a total volume of 100 uL. The samples were thoroughly vortexed and centrifuged at 5,000 RPM for 30 seconds. The micro centrifuge tube were then placed in a 37° C. water bath and incubated for 30 minutes. After incubation, 0.625 uM of substrate was added and the volume was adjusted to 130 uM with incubation buffer. Samples were thoroughly mixed and centrifuged at 5,000 RPM for 30 seconds before placed in a 37° C. water bath for an additional 30 minutes. The reaction was terminated by adding 1 ml of 100 mM Citrate buffer pH 4.0 and vortexing thoroughly for 1 minute. The excitation and emission spectrum of each sample was measured at 340 nm and 425 nm respectfully on a Fluoromax-II Fluorometer.
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 334.46, ALogP 2.05, HBA 4, HBD 2, PSA 61.8, QED 0.73
Compound (SMILES): CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N(C(CC(C)C)C(=O)O)C2=O)cc1
InChIKey: XHCPBMIFOOWSIS-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The HCV protease assay herein was applied to investigate the HCV-protease inhibitory activity of the prepared compounds as described above. The method of the HCV protease assay was described in D. T. Phuong, C. M. Ma, M. Hattori and J. S. J in: Inhibitory Effects of Antrodins A-E from Antrodia cinnamomea and Their Metabolites on Hepatitis C Virus Protease. Phytotherapy Research, 23, 582-584, 2009. Two micro liters of a compound solution (using DMSO as solvent) was placed in 384 well micro plate, then 8 ul of HCV NS3/4A protease (0.5 g/mL) was added to the well containing a sample and the plate was agitated. Finally, 10 uL of freshly prepared substrate (Ac-Asp-Glu-Dap(QXL 520)-Glu-Glu-Abu-COO-Ala-Ser-Cys(5-FAMsp)-NH2) (100 dilution of a DMSO stock solution) was added with sequential rotational shaking. The reaction mixture was incubated for 30 min at 37 C. The fluorimetric analyses were performed on an automated TECAN GENios plate reader with excitation wavelength at 485 nm.
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 427.54, ALogP 4.7, HBA 4, HBD 1, PSA 83.91, QED 0.43
Compound (SMILES): CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N(C(Cc3ccccc3)C(=O)O)C2=O)cc1
InChIKey: UOBRAQZAMMCPIL-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The HCV protease assay herein was applied to investigate the HCV-protease inhibitory activity of the prepared compounds as described above. The method of the HCV protease assay was described in D. T. Phuong, C. M. Ma, M. Hattori and J. S. J in: Inhibitory Effects of Antrodins A-E from Antrodia cinnamomea and Their Metabolites on Hepatitis C Virus Protease. Phytotherapy Research, 23, 582-584, 2009. Two micro liters of a compound solution (using DMSO as solvent) was placed in 384 well micro plate, then 8 ul of HCV NS3/4A protease (0.5 g/mL) was added to the well containing a sample and the plate was agitated. Finally, 10 uL of freshly prepared substrate (Ac-Asp-Glu-Dap(QXL 520)-Glu-Glu-Abu-COO-Ala-Ser-Cys(5-FAMsp)-NH2) (100 dilution of a DMSO stock solution) was added with sequential rotational shaking. The reaction mixture was incubated for 30 min at 37 C. The fluorimetric analyses were performed on an automated TECAN GENios plate reader with excitation wavelength at 485 nm.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 461.56, ALogP 4.9, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N(C(CO)C(=O)O)C2=O)cc1
InChIKey: QNUMWZVNTAHIME-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The HCV protease assay herein was applied to investigate the HCV-protease inhibitory activity of the prepared compounds as described above. The method of the HCV protease assay was described in D. T. Phuong, C. M. Ma, M. Hattori and J. S. J in: Inhibitory Effects of Antrodins A-E from Antrodia cinnamomea and Their Metabolites on Hepatitis C Virus Protease. Phytotherapy Research, 23, 582-584, 2009. Two micro liters of a compound solution (using DMSO as solvent) was placed in 384 well micro plate, then 8 ul of HCV NS3/4A protease (0.5 g/mL) was added to the well containing a sample and the plate was agitated. Finally, 10 uL of freshly prepared substrate (Ac-Asp-Glu-Dap(QXL 520)-Glu-Glu-Abu-COO-Ala-Ser-Cys(5-FAMsp)-NH2) (100 dilution of a DMSO stock solution) was added with sequential rotational shaking. The reaction mixture was incubated for 30 min at 37 C. The fluorimetric analyses were performed on an automated TECAN GENios plate reader with excitation wavelength at 485 nm.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 401.46, ALogP 2.65, HBA 5, HBD 2, PSA 104.14, QED 0.49
Compound (SMILES): CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N(C(Cc3ccc(O)cc3)C(=O)O)C2=O)cc1
InChIKey: KUCOLCWJWIFYCQ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The HCV protease assay herein was applied to investigate the HCV-protease inhibitory activity of the prepared compounds as described above. The method of the HCV protease assay was described in D. T. Phuong, C. M. Ma, M. Hattori and J. S. J in: Inhibitory Effects of Antrodins A-E from Antrodia cinnamomea and Their Metabolites on Hepatitis C Virus Protease. Phytotherapy Research, 23, 582-584, 2009. Two micro liters of a compound solution (using DMSO as solvent) was placed in 384 well micro plate, then 8 ul of HCV NS3/4A protease (0.5 g/mL) was added to the well containing a sample and the plate was agitated. Finally, 10 uL of freshly prepared substrate (Ac-Asp-Glu-Dap(QXL 520)-Glu-Glu-Abu-COO-Ala-Ser-Cys(5-FAMsp)-NH2) (100 dilution of a DMSO stock solution) was added with sequential rotational shaking. The reaction mixture was incubated for 30 min at 37 C. The fluorimetric analyses were performed on an automated TECAN GENios plate reader with excitation wavelength at 485 nm.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 477.56, ALogP 4.6, HBA 5, HBD 2, PSA 104.14, QED 0.38
Compound (SMILES): CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N(C(C(=O)O)C(C)O)C2=O)cc1
InChIKey: UAQYSAGLOSRFMM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The HCV protease assay herein was applied to investigate the HCV-protease inhibitory activity of the prepared compounds as described above. The method of the HCV protease assay was described in D. T. Phuong, C. M. Ma, M. Hattori and J. S. J in: Inhibitory Effects of Antrodins A-E from Antrodia cinnamomea and Their Metabolites on Hepatitis C Virus Protease. Phytotherapy Research, 23, 582-584, 2009. Two micro liters of a compound solution (using DMSO as solvent) was placed in 384 well micro plate, then 8 ul of HCV NS3/4A protease (0.5 g/mL) was added to the well containing a sample and the plate was agitated. Finally, 10 uL of freshly prepared substrate (Ac-Asp-Glu-Dap(QXL 520)-Glu-Glu-Abu-COO-Ala-Ser-Cys(5-FAMsp)-NH2) (100 dilution of a DMSO stock solution) was added with sequential rotational shaking. The reaction mixture was incubated for 30 min at 37 C. The fluorimetric analyses were performed on an automated TECAN GENios plate reader with excitation wavelength at 485 nm.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 415.49, ALogP 3.03, HBA 5, HBD 2, PSA 104.14, QED 0.47
Compound (SMILES): CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N(C(C(=O)O)C(C)C)C2=O)cc1
InChIKey: IXKTXELGBDRYHN-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The HCV protease assay herein was applied to investigate the HCV-protease inhibitory activity of the prepared compounds as described above. The method of the HCV protease assay was described in D. T. Phuong, C. M. Ma, M. Hattori and J. S. J in: Inhibitory Effects of Antrodins A-E from Antrodia cinnamomea and Their Metabolites on Hepatitis C Virus Protease. Phytotherapy Research, 23, 582-584, 2009. Two micro liters of a compound solution (using DMSO as solvent) was placed in 384 well micro plate, then 8 ul of HCV NS3/4A protease (0.5 g/mL) was added to the well containing a sample and the plate was agitated. Finally, 10 uL of freshly prepared substrate (Ac-Asp-Glu-Dap(QXL 520)-Glu-Glu-Abu-COO-Ala-Ser-Cys(5-FAMsp)-NH2) (100 dilution of a DMSO stock solution) was added with sequential rotational shaking. The reaction mixture was incubated for 30 min at 37 C. The fluorimetric analyses were performed on an automated TECAN GENios plate reader with excitation wavelength at 485 nm.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 413.51, ALogP 4.31, HBA 4, HBD 1, PSA 83.91, QED 0.48
Compound (SMILES): CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N(C(C)C(=O)O)C2=O)cc1
InChIKey: LGJOPYLZDGVYPZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The HCV protease assay herein was applied to investigate the HCV-protease inhibitory activity of the prepared compounds as described above. The method of the HCV protease assay was described in D. T. Phuong, C. M. Ma, M. Hattori and J. S. J in: Inhibitory Effects of Antrodins A-E from Antrodia cinnamomea and Their Metabolites on Hepatitis C Virus Protease. Phytotherapy Research, 23, 582-584, 2009. Two micro liters of a compound solution (using DMSO as solvent) was placed in 384 well micro plate, then 8 ul of HCV NS3/4A protease (0.5 g/mL) was added to the well containing a sample and the plate was agitated. Finally, 10 uL of freshly prepared substrate (Ac-Asp-Glu-Dap(QXL 520)-Glu-Glu-Abu-COO-Ala-Ser-Cys(5-FAMsp)-NH2) (100 dilution of a DMSO stock solution) was added with sequential rotational shaking. The reaction mixture was incubated for 30 min at 37 C. The fluorimetric analyses were performed on an automated TECAN GENios plate reader with excitation wavelength at 485 nm.
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 385.46, ALogP 3.67, HBA 4, HBD 1, PSA 83.91, QED 0.55
Compound (SMILES): CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N(C(CCOCO)C(=O)O)C2=O)cc1
InChIKey: WBPJIPHAJKEZBY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The HCV protease assay herein was applied to investigate the HCV-protease inhibitory activity of the prepared compounds as described above. The method of the HCV protease assay was described in D. T. Phuong, C. M. Ma, M. Hattori and J. S. J in: Inhibitory Effects of Antrodins A-E from Antrodia cinnamomea and Their Metabolites on Hepatitis C Virus Protease. Phytotherapy Research, 23, 582-584, 2009. Two micro liters of a compound solution (using DMSO as solvent) was placed in 384 well micro plate, then 8 ul of HCV NS3/4A protease (0.5 g/mL) was added to the well containing a sample and the plate was agitated. Finally, 10 uL of freshly prepared substrate (Ac-Asp-Glu-Dap(QXL 520)-Glu-Glu-Abu-COO-Ala-Ser-Cys(5-FAMsp)-NH2) (100 dilution of a DMSO stock solution) was added with sequential rotational shaking. The reaction mixture was incubated for 30 min at 37 C. The fluorimetric analyses were performed on an automated TECAN GENios plate reader with excitation wavelength at 485 nm.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 445.51, ALogP 3.01, HBA 6, HBD 2, PSA 113.37, QED 0.22
Compound (SMILES): CSCCC(C(=O)O)N1C(=O)C(CC(C)C)=C(c2ccc(OCC=C(C)C)cc2)C1=O
InChIKey: GQQTWRWKYVKKBO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The HCV protease assay herein was applied to investigate the HCV-protease inhibitory activity of the prepared compounds as described above. The method of the HCV protease assay was described in D. T. Phuong, C. M. Ma, M. Hattori and J. S. J in: Inhibitory Effects of Antrodins A-E from Antrodia cinnamomea and Their Metabolites on Hepatitis C Virus Protease. Phytotherapy Research, 23, 582-584, 2009. Two micro liters of a compound solution (using DMSO as solvent) was placed in 384 well micro plate, then 8 ul of HCV NS3/4A protease (0.5 g/mL) was added to the well containing a sample and the plate was agitated. Finally, 10 uL of freshly prepared substrate (Ac-Asp-Glu-Dap(QXL 520)-Glu-Glu-Abu-COO-Ala-Ser-Cys(5-FAMsp)-NH2) (100 dilution of a DMSO stock solution) was added with sequential rotational shaking. The reaction mixture was incubated for 30 min at 37 C. The fluorimetric analyses were performed on an automated TECAN GENios plate reader with excitation wavelength at 485 nm.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 445.58, ALogP 4.41, HBA 5, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N(CC(O)C(=O)O)C2=O)cc1
InChIKey: NTJRIUOHZOAHAM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The HCV protease assay herein was applied to investigate the HCV-protease inhibitory activity of the prepared compounds as described above. The method of the HCV protease assay was described in D. T. Phuong, C. M. Ma, M. Hattori and J. S. J in: Inhibitory Effects of Antrodins A-E from Antrodia cinnamomea and Their Metabolites on Hepatitis C Virus Protease. Phytotherapy Research, 23, 582-584, 2009. Two micro liters of a compound solution (using DMSO as solvent) was placed in 384 well micro plate, then 8 ul of HCV NS3/4A protease (0.5 g/mL) was added to the well containing a sample and the plate was agitated. Finally, 10 uL of freshly prepared substrate (Ac-Asp-Glu-Dap(QXL 520)-Glu-Glu-Abu-COO-Ala-Ser-Cys(5-FAMsp)-NH2) (100 dilution of a DMSO stock solution) was added with sequential rotational shaking. The reaction mixture was incubated for 30 min at 37 C. The fluorimetric analyses were performed on an automated TECAN GENios plate reader with excitation wavelength at 485 nm.
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 401.46, ALogP 2.65, HBA 5, HBD 2, PSA 104.14, QED 0.49
Compound (SMILES): CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N(CCC(O)C(=O)O)C2=O)cc1
InChIKey: LEMMAQXSNDXHNX-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The HCV protease assay herein was applied to investigate the HCV-protease inhibitory activity of the prepared compounds as described above. The method of the HCV protease assay was described in D. T. Phuong, C. M. Ma, M. Hattori and J. S. J in: Inhibitory Effects of Antrodins A-E from Antrodia cinnamomea and Their Metabolites on Hepatitis C Virus Protease. Phytotherapy Research, 23, 582-584, 2009. Two micro liters of a compound solution (using DMSO as solvent) was placed in 384 well micro plate, then 8 ul of HCV NS3/4A protease (0.5 g/mL) was added to the well containing a sample and the plate was agitated. Finally, 10 uL of freshly prepared substrate (Ac-Asp-Glu-Dap(QXL 520)-Glu-Glu-Abu-COO-Ala-Ser-Cys(5-FAMsp)-NH2) (100 dilution of a DMSO stock solution) was added with sequential rotational shaking. The reaction mixture was incubated for 30 min at 37 C. The fluorimetric analyses were performed on an automated TECAN GENios plate reader with excitation wavelength at 485 nm.
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 415.49, ALogP 3.04, HBA 5, HBD 2, PSA 104.14, QED 0.45
Compound (SMILES): CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N(C(c3ccccc3)C(O)C(=O)O)C2=O)cc1
InChIKey: PRIXIYFKWIVKFK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The HCV protease assay herein was applied to investigate the HCV-protease inhibitory activity of the prepared compounds as described above. The method of the HCV protease assay was described in D. T. Phuong, C. M. Ma, M. Hattori and J. S. J in: Inhibitory Effects of Antrodins A-E from Antrodia cinnamomea and Their Metabolites on Hepatitis C Virus Protease. Phytotherapy Research, 23, 582-584, 2009. Two micro liters of a compound solution (using DMSO as solvent) was placed in 384 well micro plate, then 8 ul of HCV NS3/4A protease (0.5 g/mL) was added to the well containing a sample and the plate was agitated. Finally, 10 uL of freshly prepared substrate (Ac-Asp-Glu-Dap(QXL 520)-Glu-Glu-Abu-COO-Ala-Ser-Cys(5-FAMsp)-NH2) (100 dilution of a DMSO stock solution) was added with sequential rotational shaking. The reaction mixture was incubated for 30 min at 37 C. The fluorimetric analyses were performed on an automated TECAN GENios plate reader with excitation wavelength at 485 nm.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.56, ALogP 4.39, HBA 5, HBD 2, PSA 104.14, QED 0.39
Compound (SMILES): COC(=O)[C@@H](NC(=O)C(CC(C)C)N1C(=O)C(CC(C)C)=C(c2ccc(OCC=C(C)C)cc2)C1=O)C(C)C
InChIKey: UARJDFBSFQZSON-GPNIZQGCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The HCV protease assay herein was applied to investigate the HCV-protease inhibitory activity of the prepared compounds as described above. The method of the HCV protease assay was described in D. T. Phuong, C. M. Ma, M. Hattori and J. S. J in: Inhibitory Effects of Antrodins A-E from Antrodia cinnamomea and Their Metabolites on Hepatitis C Virus Protease. Phytotherapy Research, 23, 582-584, 2009. Two micro liters of a compound solution (using DMSO as solvent) was placed in 384 well micro plate, then 8 ul of HCV NS3/4A protease (0.5 g/mL) was added to the well containing a sample and the plate was agitated. Finally, 10 uL of freshly prepared substrate (Ac-Asp-Glu-Dap(QXL 520)-Glu-Glu-Abu-COO-Ala-Ser-Cys(5-FAMsp)-NH2) (100 dilution of a DMSO stock solution) was added with sequential rotational shaking. The reaction mixture was incubated for 30 min at 37 C. The fluorimetric analyses were performed on an automated TECAN GENios plate reader with excitation wavelength at 485 nm.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 540.7, ALogP 4.93, HBA 6, HBD 1, PSA 102.01, QED 0.22
Compound (SMILES): CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(CC(C)C)N1C(=O)C(CC(C)C)=C(c2ccc(OCC=C(C)C)cc2)C1=O
InChIKey: NTYUPKWEGNETHY-FSRLHOSWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The HCV protease assay herein was applied to investigate the HCV-protease inhibitory activity of the prepared compounds as described above. The method of the HCV protease assay was described in D. T. Phuong, C. M. Ma, M. Hattori and J. S. J in: Inhibitory Effects of Antrodins A-E from Antrodia cinnamomea and Their Metabolites on Hepatitis C Virus Protease. Phytotherapy Research, 23, 582-584, 2009. Two micro liters of a compound solution (using DMSO as solvent) was placed in 384 well micro plate, then 8 ul of HCV NS3/4A protease (0.5 g/mL) was added to the well containing a sample and the plate was agitated. Finally, 10 uL of freshly prepared substrate (Ac-Asp-Glu-Dap(QXL 520)-Glu-Glu-Abu-COO-Ala-Ser-Cys(5-FAMsp)-NH2) (100 dilution of a DMSO stock solution) was added with sequential rotational shaking. The reaction mixture was incubated for 30 min at 37 C. The fluorimetric analyses were performed on an automated TECAN GENios plate reader with excitation wavelength at 485 nm.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 618.77, ALogP 5.61, HBA 7, HBD 2, PSA 122.24, QED 0.15
Compound (SMILES): COC(=O)[C@H](CO)NC(=O)C(CC(C)C)N1C(=O)C(CC(C)C)=C(c2ccc(OCC=C(C)C)cc2)C1=O
InChIKey: LPMSOWCWVHELNQ-UXMRNZNESA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The HCV protease assay herein was applied to investigate the HCV-protease inhibitory activity of the prepared compounds as described above. The method of the HCV protease assay was described in D. T. Phuong, C. M. Ma, M. Hattori and J. S. J in: Inhibitory Effects of Antrodins A-E from Antrodia cinnamomea and Their Metabolites on Hepatitis C Virus Protease. Phytotherapy Research, 23, 582-584, 2009. Two micro liters of a compound solution (using DMSO as solvent) was placed in 384 well micro plate, then 8 ul of HCV NS3/4A protease (0.5 g/mL) was added to the well containing a sample and the plate was agitated. Finally, 10 uL of freshly prepared substrate (Ac-Asp-Glu-Dap(QXL 520)-Glu-Glu-Abu-COO-Ala-Ser-Cys(5-FAMsp)-NH2) (100 dilution of a DMSO stock solution) was added with sequential rotational shaking. The reaction mixture was incubated for 30 min at 37 C. The fluorimetric analyses were performed on an automated TECAN GENios plate reader with excitation wavelength at 485 nm.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 528.65, ALogP 3.26, HBA 7, HBD 2, PSA 122.24, QED 0.23
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)C(CC(C)C)N1C(=O)C(CC(C)C)=C(c2ccc(OCC=C(C)C)cc2)C1=O
InChIKey: BHZAFCGVMNLTOG-BWDMCYIDSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The HCV protease assay herein was applied to investigate the HCV-protease inhibitory activity of the prepared compounds as described above. The method of the HCV protease assay was described in D. T. Phuong, C. M. Ma, M. Hattori and J. S. J in: Inhibitory Effects of Antrodins A-E from Antrodia cinnamomea and Their Metabolites on Hepatitis C Virus Protease. Phytotherapy Research, 23, 582-584, 2009. Two micro liters of a compound solution (using DMSO as solvent) was placed in 384 well micro plate, then 8 ul of HCV NS3/4A protease (0.5 g/mL) was added to the well containing a sample and the plate was agitated. Finally, 10 uL of freshly prepared substrate (Ac-Asp-Glu-Dap(QXL 520)-Glu-Glu-Abu-COO-Ala-Ser-Cys(5-FAMsp)-NH2) (100 dilution of a DMSO stock solution) was added with sequential rotational shaking. The reaction mixture was incubated for 30 min at 37 C. The fluorimetric analyses were performed on an automated TECAN GENios plate reader with excitation wavelength at 485 nm.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 526.67, ALogP 4.68, HBA 6, HBD 1, PSA 102.01, QED 0.23
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)C(Cc1ccccc1)N1C(=O)C(CC(C)C)=C(c2ccc(OCC=C(C)C)cc2)C1=O
InChIKey: XUYWZEGYDIKGDG-UFXYQILXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The HCV protease assay herein was applied to investigate the HCV-protease inhibitory activity of the prepared compounds as described above. The method of the HCV protease assay was described in D. T. Phuong, C. M. Ma, M. Hattori and J. S. J in: Inhibitory Effects of Antrodins A-E from Antrodia cinnamomea and Their Metabolites on Hepatitis C Virus Protease. Phytotherapy Research, 23, 582-584, 2009. Two micro liters of a compound solution (using DMSO as solvent) was placed in 384 well micro plate, then 8 ul of HCV NS3/4A protease (0.5 g/mL) was added to the well containing a sample and the plate was agitated. Finally, 10 uL of freshly prepared substrate (Ac-Asp-Glu-Dap(QXL 520)-Glu-Glu-Abu-COO-Ala-Ser-Cys(5-FAMsp)-NH2) (100 dilution of a DMSO stock solution) was added with sequential rotational shaking. The reaction mixture was incubated for 30 min at 37 C. The fluorimetric analyses were performed on an automated TECAN GENios plate reader with excitation wavelength at 485 nm.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.75, ALogP 5.52, HBA 6, HBD 1, PSA 102.01, QED 0.18
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(Cc1ccccc1)N1C(=O)C(CC(C)C)=C(c2ccc(OCC=C(C)C)cc2)C1=O
InChIKey: KZPYQROKKINGNO-CDRRMRQFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The HCV protease assay herein was applied to investigate the HCV-protease inhibitory activity of the prepared compounds as described above. The method of the HCV protease assay was described in D. T. Phuong, C. M. Ma, M. Hattori and J. S. J in: Inhibitory Effects of Antrodins A-E from Antrodia cinnamomea and Their Metabolites on Hepatitis C Virus Protease. Phytotherapy Research, 23, 582-584, 2009. Two micro liters of a compound solution (using DMSO as solvent) was placed in 384 well micro plate, then 8 ul of HCV NS3/4A protease (0.5 g/mL) was added to the well containing a sample and the plate was agitated. Finally, 10 uL of freshly prepared substrate (Ac-Asp-Glu-Dap(QXL 520)-Glu-Glu-Abu-COO-Ala-Ser-Cys(5-FAMsp)-NH2) (100 dilution of a DMSO stock solution) was added with sequential rotational shaking. The reaction mixture was incubated for 30 min at 37 C. The fluorimetric analyses were performed on an automated TECAN GENios plate reader with excitation wavelength at 485 nm.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 636.79, ALogP 6.1, HBA 6, HBD 1, PSA 102.01, QED 0.12