lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)c4ncon4)c3)cc12
InChIKey: KJJMSPXCDDBQQH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of C-terminal 18 amino acids truncated HCV Con1 NS5B RNA dependent RNA polymerase C316N mutant expressed in Escherichia coli BL21 (DE3) using pGpG primer/homopolymeric C template assessed as decrease in RNA synthesis preincubated for >= 1 hr followed by primer and GTP/[33P]-GTP addition measured after 15 mins by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 596.54, ALogP 5.68, HBA 8, HBD 3, PSA 135.18, QED 0.19
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3ccc(F)c(C(=O)NC(C)(C)c4ncon4)c3)cc12
InChIKey: SEXJFHIUFVYGKW-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Enzyme Assay: An on-bead solid phase homogeneous assay was used in a 384-well format to assess NS5B inhibitors (WangY-K, Rigat K, Roberts S, and Gao M (2006) Anal Biochem, 359: 106-111). The biotinylated oligo dT12 primer was captured on streptavidin-coupled imaging beads (GE, RPNQ0261) by mixing primer and beads in 1x buffer and incubating at room temperature for three hours. Unbound primer was removed after centrifugation. The primer-bound beads were resuspended in 3x reaction mix (20 mM Hepes buffer, pH 7.5, dT primer coupled beads, poly A template, 3H-UTP, and RNAse inhibitor (Promega N2515)). Compounds were serially diluted 1:3 in DMSO and aliquoted into assay plates. Equal volumes (5 uL) of water, 3x reaction mix, and enzyme in 3x assay buffer (60 mM Hepes buffer, pH 7.5, 7.5 mM MgCl2, 7.5 mM KCl, 3 mM DTT, 0.03 mg/mL BSA, 6% glycerol) were added to the diluted compound on the assay plate. Final concentration of components in 384-well assay: 0.36 nM template, 15 nM primer.
Measurement: IC50 = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 614.53, ALogP 5.82, HBA 8, HBD 3, PSA 135.18, QED 0.19
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCC(F)(F)F)c(-c3cnc(OC)c(C(=O)NC(C)(C)c4ncon4)c3)cc12
InChIKey: RIVZWIZZJKKNQV-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Enzyme Assay: An on-bead solid phase homogeneous assay was used in a 384-well format to assess NS5B inhibitors (WangY-K, Rigat K, Roberts S, and Gao M (2006) Anal Biochem, 359: 106-111). The biotinylated oligo dT12 primer was captured on streptavidin-coupled imaging beads (GE, RPNQ0261) by mixing primer and beads in 1x buffer and incubating at room temperature for three hours. Unbound primer was removed after centrifugation. The primer-bound beads were resuspended in 3x reaction mix (20 mM Hepes buffer, pH 7.5, dT primer coupled beads, poly A template, 3H-UTP, and RNAse inhibitor (Promega N2515)). Compounds were serially diluted 1:3 in DMSO and aliquoted into assay plates. Equal volumes (5 uL) of water, 3x reaction mix, and enzyme in 3x assay buffer (60 mM Hepes buffer, pH 7.5, 7.5 mM MgCl2, 7.5 mM KCl, 3 mM DTT, 0.03 mg/mL BSA, 6% glycerol) were added to the diluted compound on the assay plate. Final concentration of components in 384-well assay: 0.36 nM template, 15 nM primer.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 626.57, ALogP 5.61, HBA 9, HBD 2, PSA 145.27, QED 0.2
Compound (SMILES): OC[C@H]1O[C@@H]2SC(CF)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIKey: HKIPXVLIAKBADU-PNAXYBNRSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Enzyme Inhibition Assay: Experimental Procedure for Kinetic Analyses: Enzymatic reactions were carried out in PBS buffer (pH 7.4) using pNP-GlcNAc as a substrate (0.5 mM) and monitored continuously at 37 C. at 400 nm using a Cary 3E UV-VIS spectrophotometer equipped with a Peltier temperature controller. Reactions were pre-heated in a 500 Î¼L quartz cuvette for approximately 5 minutes followed by addition of 10 Î¼L enzyme via syringe (final enzyme concentration 0.002 mg/mL). Reaction velocities were determined by linear regression of the linear region of the reaction progress curve between the first and third minutes.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 237.25, ALogP -1.09, HBA 6, HBD 3, PSA 82.28, QED 0.57
Compound (SMILES): OC[C@H]1O[C@@H]2SC(C(F)F)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIKey: TUXNULGQVKKOOX-UEMWIJBDSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Enzyme Inhibition Assay: Experimental Procedure for Kinetic Analyses: Enzymatic reactions were carried out in PBS buffer (pH 7.4) using pNP-GlcNAc as a substrate (0.5 mM) and monitored continuously at 37 C. at 400 nm using a Cary 3E UV-VIS spectrophotometer equipped with a Peltier temperature controller. Reactions were pre-heated in a 500 Î¼L quartz cuvette for approximately 5 minutes followed by addition of 10 Î¼L enzyme via syringe (final enzyme concentration 0.002 mg/mL). Reaction velocities were determined by linear regression of the linear region of the reaction progress curve between the first and third minutes.
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 255.24, ALogP -0.8, HBA 6, HBD 3, PSA 82.28, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H]2SC(C(F)(F)F)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIKey: WQLAELOPLOSBSY-QZABAPFNSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Enzyme Inhibition Assay: Experimental Procedure for Kinetic Analyses: Enzymatic reactions were carried out in PBS buffer (pH 7.4) using pNP-GlcNAc as a substrate (0.5 mM) and monitored continuously at 37 C. at 400 nm using a Cary 3E UV-VIS spectrophotometer equipped with a Peltier temperature controller. Reactions were pre-heated in a 500 Î¼L quartz cuvette for approximately 5 minutes followed by addition of 10 Î¼L enzyme via syringe (final enzyme concentration 0.002 mg/mL). Reaction velocities were determined by linear regression of the linear region of the reaction progress curve between the first and third minutes.
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 273.23, ALogP -0.5, HBA 6, HBD 3, PSA 82.28, QED 0.6
Compound (SMILES): Cc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O
InChIKey: CBGHRQDIELUAQN-LUZURFALSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 322.36, ALogP 3.66, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)c(Cl)c1
InChIKey: SKADJJSJNRYPGV-BQYBEJQRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 342.78, ALogP 4.01, HBA 4, HBD 2, PSA 74.6, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)c(OC)c1
InChIKey: YESLXXNBMLOHEI-YOYBCKCWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 352.39, ALogP 3.66, HBA 5, HBD 1, PSA 72.83, QED 0.58
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2OC)ccc1O
InChIKey: QAOTWNNTGAUPFL-IUMFQGNOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of recombinant human TAU three-repeat microtubule-binding domain aggregation expressed in Escherichia coli after 16 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 368.39, ALogP 3.37, HBA 6, HBD 2, PSA 93.06, QED 0.55
Compound (SMILES): COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2OC)cc1O
InChIKey: OQLDCNYOYHVKGL-IUMFQGNOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 368.39, ALogP 3.37, HBA 6, HBD 2, PSA 93.06, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cc(O)ccc1O
InChIKey: ZIEXFCKKKXSBTB-FCXRPNKRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 324.33, ALogP 3.06, HBA 5, HBD 3, PSA 94.83, QED 0.43
Compound (SMILES): COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(O)ccc2O)cc1O
InChIKey: UFWFMWJTILWRIJ-YBSXJGAUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.36, ALogP 3.07, HBA 6, HBD 3, PSA 104.06, QED 0.4
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)cc(OC)c1
InChIKey: LKAFLRLGQWNQFW-NSLJXJERSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 382.41, ALogP 3.67, HBA 6, HBD 1, PSA 82.06, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1c[nH]c2ccccc12
InChIKey: PHCYJGQMULLQLM-MKICQXMISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 331.37, ALogP 4.13, HBA 3, HBD 2, PSA 70.16, QED 0.53
Compound (SMILES): COc1ccc2ccccc2c1/C=C/C(=O)CC(=O)/C=C/c1ccc(O)cc1
InChIKey: BEQFOVMAQPAIQM-KRQHZRJMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.42, ALogP 4.81, HBA 4, HBD 1, PSA 63.6, QED 0.48
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC)c3ccccc23)ccc1O
InChIKey: POENYGWRHSILJH-HNWKWBPYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 402.45, ALogP 4.82, HBA 5, HBD 1, PSA 72.83, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1Cl
InChIKey: OZJAQAZWUMBBRA-BQYBEJQRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.78, ALogP 4.01, HBA 4, HBD 2, PSA 74.6, QED 0.61
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2Cl)ccc1O
InChIKey: DUPPRTUHVNSIFZ-DDEVBNQJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 372.8, ALogP 4.01, HBA 5, HBD 2, PSA 83.83, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2Cl)cc1O
InChIKey: RXQXVRGLDJZDSS-DDEVBNQJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 372.8, ALogP 4.01, HBA 5, HBD 2, PSA 83.83, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cc(O)ccc1[N+](=O)[O-]
InChIKey: UFEQXTBGESFALG-FCXRPNKRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 353.33, ALogP 3.26, HBA 6, HBD 2, PSA 117.74, QED 0.34
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2cc(O)ccc2[N+](=O)[O-])ccc1O
InChIKey: LNSAEBZJESSXMF-YBSXJGAUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 383.36, ALogP 3.27, HBA 7, HBD 2, PSA 126.97, QED 0.31
Compound (SMILES): COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(O)ccc2[N+](=O)[O-])cc1O
InChIKey: BKHNLDQVVSRLCV-YBSXJGAUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 383.36, ALogP 3.27, HBA 7, HBD 2, PSA 126.97, QED 0.31
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1F
InChIKey: LDSZISFMNODGLV-LUZURFALSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.35, ALogP 3.79, HBA 4, HBD 1, PSA 63.6, QED 0.62
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(F)c(OC)c2)ccc1O
InChIKey: NUBPHIYWJPLSLY-FCXRPNKRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 370.38, ALogP 3.8, HBA 5, HBD 1, PSA 72.83, QED 0.57
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2c[nH]c3ccccc23)ccc1O
InChIKey: UOXOPQJOXXDDNW-OAMUUVBCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 361.4, ALogP 4.14, HBA 4, HBD 2, PSA 79.39, QED 0.49
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2cccc3ccccc23)ccc1O
InChIKey: VRPDCKJBZJTFFD-RBDPUHSXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 372.42, ALogP 4.81, HBA 4, HBD 1, PSA 63.6, QED 0.48
Compound (SMILES): COc1cc(N(C)C)ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc(O)cc1
InChIKey: LITKTJGKGUAQPC-XTUZQTQMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 365.43, ALogP 3.72, HBA 5, HBD 1, PSA 66.84, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(N(C)C)c3ccccc23)cc1O
InChIKey: WVYVOPQYWRNDCH-SDCOAONHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 415.49, ALogP 4.87, HBA 5, HBD 1, PSA 66.84, QED 0.42
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc3[nH]ccc3c2)ccc1O
InChIKey: CRUBJRVJWYVQOK-YPCIICBESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 361.4, ALogP 4.14, HBA 4, HBD 2, PSA 79.39, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc2cc[nH]c2c1
InChIKey: BJEWEFPMNNLTGS-LUZURFALSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 331.37, ALogP 4.13, HBA 3, HBD 2, PSA 70.16, QED 0.53
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(N(C)C)cc2[N+](=O)[O-])ccc1O
InChIKey: KBPLPUYTESUKSR-SXFWLWNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 410.43, ALogP 3.63, HBA 7, HBD 1, PSA 109.98, QED 0.29
Compound (SMILES): COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc3[nH]ccc3c2)cc1O
InChIKey: NRRKGMDZQRVICR-YPCIICBESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 361.4, ALogP 4.14, HBA 4, HBD 2, PSA 79.39, QED 0.49
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)c([N+](=O)[O-])c1
InChIKey: NTLCKGRNFSYEII-ZVKMSOOESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 380.4, ALogP 3.62, HBA 6, HBD 1, PSA 100.75, QED 0.32
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)c(Cl)c1
InChIKey: NDJIBZPGASHJEB-ZVKMSOOESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 369.85, ALogP 4.37, HBA 4, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(N(C)C)cc2Cl)ccc1O
InChIKey: BYJICOVHMQYMSV-SXFWLWNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.87, ALogP 4.38, HBA 5, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(N(C)C)cc2[N+](=O)[O-])cc1O
InChIKey: MPKKRDGVXMKUFQ-SXFWLWNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 410.43, ALogP 3.63, HBA 7, HBD 1, PSA 109.98, QED 0.29
Compound (SMILES): COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(N(C)C)cc2Cl)cc1O
InChIKey: OHKSXTDNOAUAST-SXFWLWNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 399.87, ALogP 4.38, HBA 5, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)cc(OC)c1OC
InChIKey: DWWGKDAVVNYNQU-JMQWPVDRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.41, ALogP 3.67, HBA 6, HBD 1, PSA 82.06, QED 0.53
Compound (SMILES): COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: OVPFAUUDWWESCL-XVYDYJIPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 412.44, ALogP 3.68, HBA 7, HBD 1, PSA 91.29, QED 0.47
Compound (SMILES): COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2cccc(Oc3ccccc3)c2)cc1O
InChIKey: QYYRPTRNPWXYKD-IFQMDVHZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 414.46, ALogP 5.45, HBA 5, HBD 1, PSA 72.83, QED 0.37