lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1OC2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCOc2ccccc2C1
InChIKey: NNHCQEPHZJRECK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 121.7 nM (pChEMBL 6.920000076293945)
Descriptors: MW 436.52, ALogP 4.14, HBA 6, HBD 1, PSA 83.87, QED 0.62
Compound (SMILES): COC1CCC2(CC1)Cc1ccc(-c3ccc4cc[nH]c4c3)cc1C21N=C(N)N(C)O1
InChIKey: MSKXYFUUPNXUFI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 125.6 nM (pChEMBL 6.900000095367432)
Descriptors: MW 416.53, ALogP 4.31, HBA 5, HBD 2, PSA 75.87, QED 0.65
Compound (SMILES): CN1OC2(N=C1N)c1cc(-c3cccc(OC(F)(F)F)c3)ccc1CC21CCc2ccccc2CC1
InChIKey: SEJLBMNPGJWZKM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 130.4 nM (pChEMBL 6.880000114440918)
Descriptors: MW 493.53, ALogP 5.72, HBA 5, HBD 1, PSA 60.08, QED 0.5
Compound (SMILES): CN1OC2(N=C1N)c1cc(-c3cccc(C(F)(F)F)c3)ccc1CC21CCc2ccccc2CC1
InChIKey: JOGOSFOJKKSAFL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 157.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 477.53, ALogP 5.84, HBA 4, HBD 1, PSA 50.85, QED 0.48
Compound (SMILES): CN1OC2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21Cc2ccccc2C1
InChIKey: TWSDZWSGUIOPLA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 159.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 406.49, ALogP 3.91, HBA 5, HBD 1, PSA 74.64, QED 0.66
Compound (SMILES): CC1=C(C)CC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1C21N=C(N)N(C)O1
InChIKey: RWBHYLPBKVJGEQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 161.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 398.51, ALogP 4.63, HBA 5, HBD 1, PSA 74.64, QED 0.71
Compound (SMILES): COC1CCC2(CC1)Cc1ccc(-c3cc(F)cc(Cl)c3)cc1C21CC(=O)N(C)C(N)=N1
InChIKey: WQOVFIOFMYBYHK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 172.7 nM (pChEMBL 6.760000228881836)
Descriptors: MW 455.96, ALogP 4.65, HBA 4, HBD 1, PSA 67.92, QED 0.72
Compound (SMILES): CN1OC2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCc2cc(F)ccc2C1
InChIKey: OBVWPDZIMHUUSX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 178.4 nM (pChEMBL 6.75)
Descriptors: MW 438.51, ALogP 4.44, HBA 5, HBD 1, PSA 74.64, QED 0.61
Compound (SMILES): CN1OC2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCC(F)(F)CC1
InChIKey: NSPCVZWNYCBBFE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 189.1 nM (pChEMBL 6.71999979019165)
Descriptors: MW 408.45, ALogP 4.32, HBA 5, HBD 1, PSA 74.64, QED 0.76
Compound (SMILES): CN1OC2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCc2ccccc2C1
InChIKey: MSYXYCKNYXJRHO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 194.7 nM (pChEMBL 6.710000038146973)
Descriptors: MW 420.52, ALogP 4.3, HBA 5, HBD 1, PSA 74.64, QED 0.64
Compound (SMILES): CN1OC2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCCc2ccccc2C1
InChIKey: FMKJWXIQQLHLGL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 292.9 nM (pChEMBL 6.53000020980835)
Descriptors: MW 434.54, ALogP 4.69, HBA 5, HBD 1, PSA 74.64, QED 0.6
Compound (SMILES): CN1OC2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21C=CC(c2ccccc2)C1
InChIKey: JOPWYSAFJDSBLE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 295.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 432.53, ALogP 4.86, HBA 5, HBD 1, PSA 74.64, QED 0.59
Compound (SMILES): CN1OC2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCc2c(ccc(F)c2F)C1
InChIKey: KQDPKNUNVTZZFR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 378.3 nM (pChEMBL 6.420000076293945)
Descriptors: MW 456.5, ALogP 4.58, HBA 5, HBD 1, PSA 74.64, QED 0.58
Compound (SMILES): [C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC(=N)N(C)O2)C2(CCC(OCC)CC2)C3)c1
InChIKey: HKUHEGLCGUKBEA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 415.54, ALogP 5.87, HBA 3, HBD 1, PSA 49.91, QED 0.64
Compound (SMILES): CN1OC2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCCC1
InChIKey: GEDCABMRPNCGFN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 443.2 nM (pChEMBL 6.349999904632568)
Descriptors: MW 358.45, ALogP 3.69, HBA 5, HBD 1, PSA 74.64, QED 0.84
Compound (SMILES): CN1OC2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCOCC1
InChIKey: GHBGKKVPFJLMRC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 465.8 nM (pChEMBL 6.329999923706055)
Descriptors: MW 374.44, ALogP 2.92, HBA 6, HBD 1, PSA 83.87, QED 0.83
Compound (SMILES): COC1CCC2(CCc3ccc(-c4cccc(C#N)c4)cc3C23N=C(N)N(C)O3)CC1
InChIKey: GKVATHUIORNBEJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 505.8 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.53, ALogP 4.09, HBA 6, HBD 1, PSA 83.87, QED 0.8
Compound (SMILES): CN1OC2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCc2c(F)cccc2C1
InChIKey: CWXKTVRWUFSCCA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 617.9 nM (pChEMBL 6.210000038146973)
Descriptors: MW 438.51, ALogP 4.44, HBA 5, HBD 1, PSA 74.64, QED 0.61
Compound (SMILES): CN1C(=O)C2(N=C1N)c1cc(Br)ccc1CC21CCc2ccccc2CC1
InChIKey: HJLLROHCPQJCME-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham). The substrate was dissolved at 1 mg/mL in DMSO.The assay was performed in the presence of 5 μl OptiMEM (supernatant collected over 24 hours and cleared from cellular debris by centrifugation) containing the ectodomain of BACE, 25 μl water containing the desired concentration of test compound and 1% DMSO, 1 μM substrate peptide, 20 mM NaOAc, pH 4.4 and 0.04% Triton-X100 in a total assay volume of 50 μl in a 384 well plate. In general, 25 μl of compound dilution were given to the plate followed by the addition of 10 μl of BACE containing OptiMEM diluted 1:2 in water with 0.2% Triton X-100. The reaction was started with the addition of 15 μl substrate in NaOAc buffer. The reaction was incubated at 30° C. in a fluorimeter and the cleavage of the substrate was recorded as kinetic for 60 min. at ex: 530 nm, em: 590 nm. Blank wells containing either no inhibitor or no enzyme were included on each plate.The intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 384 wells. These velocities were used for calculating percent inhibition using an uninhibited control containing 1% DMSO and a fully inhibited control incubations performed in the absence of enzyme. IC50 values were calculated by fitting percent inhibition vs. inhibitor concentration using standard software like GraphPadPrism.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 424.34, ALogP 3.55, HBA 3, HBD 1, PSA 58.69, QED 0.7
Compound (SMILES): CO[C@H]1CC2(Cc3ccc(-c4cccc(C#N)c4)cc3C23N=C(N)N(C)O3)C[C@H]1OC
InChIKey: WGLDRGVBLRCVPG-MNZGCLKASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 935.52 nM (pChEMBL 6.03000020980835)
Descriptors: MW 418.5, ALogP 2.94, HBA 7, HBD 1, PSA 93.1, QED 0.82
Compound (SMILES): COC1CCC2(CC1)Cc1ccc(-c3cccnc3)cc1C21CC(=O)N(C)C(N)=N1
InChIKey: VXWOTULKVKXBME-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 1554.9 nM (pChEMBL 5.809999942779541)
Descriptors: MW 404.51, ALogP 3.25, HBA 5, HBD 1, PSA 80.81, QED 0.83
Compound (SMILES): CN1O[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@]21CCc2ccccc2C1
InChIKey: MSYXYCKNYXJRHO-KAYWLYCHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 1856.1 nM (pChEMBL 5.730000019073486)
Descriptors: MW 420.52, ALogP 4.3, HBA 5, HBD 1, PSA 74.64, QED 0.64
Compound (SMILES): CN1OC2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CCC21CCc2ccccc2CC1
InChIKey: GWWCGICESDTPKG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 5053.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.57, ALogP 5.08, HBA 5, HBD 1, PSA 74.64, QED 0.56
Compound (SMILES): CN1OC2(N=C1N)c1cc(Br)ccc1OC21CCc2ccccc2CC1
InChIKey: DMRMCCPIFVLESW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 138.5 nM (pChEMBL 6.860000133514404)
Descriptors: MW 414.3, ALogP 3.5, HBA 5, HBD 1, PSA 60.08, QED 0.72
Compound (SMILES): COC1CCC2(CC1)Oc1ccc(-c3cccc(C#N)c3)cc1C21N=C(N)N(C)O1
InChIKey: RKWNRQFUFJRELN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 1778.6 nM (pChEMBL 5.75)
Descriptors: MW 404.47, ALogP 3.29, HBA 7, HBD 1, PSA 93.1, QED 0.83
Compound (SMILES): CN1OC2(CC3(CCOCC3)c3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIKey: DGVFBBOFIWQCGC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 4702.2 nM (pChEMBL 5.329999923706055)
Descriptors: MW 374.44, ALogP 3.02, HBA 6, HBD 1, PSA 83.87, QED 0.83
Compound (SMILES): COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)N(C)C1=O
InChIKey: USHFPDQMSUANTM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 377.49, ALogP 2.56, HBA 4, HBD 1, PSA 67.92, QED 0.77
Compound (SMILES): CCOC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1C21N=C(N)N(C)O1
InChIKey: JHQHHCUZYLLSKH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 μl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 μM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.
Measurement: IC50 = 432.3 nM (pChEMBL 6.360000133514404)
Descriptors: MW 416.53, ALogP 4.09, HBA 6, HBD 1, PSA 83.87, QED 0.81
Compound (SMILES): CCC(C)N1C(=O)C2(N=C1N)c1cc(C#N)ccc1C[C@]21CC[C@@H](OC)CC1
InChIKey: VAMOVLHTXJXUHJ-UEMDKQHOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 273.6 nM (pChEMBL 6.559999942779541)
Descriptors: MW 380.49, ALogP 2.84, HBA 5, HBD 1, PSA 91.71, QED 0.87
Compound (SMILES): CCCCN1C(=O)C2(N=C1N)c1cc(C#N)ccc1CC21CCC(OC)CC1
InChIKey: BRLBZXBEDCQHRA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 380.49, ALogP 2.84, HBA 5, HBD 1, PSA 91.71, QED 0.87
Compound (SMILES): CCCN1C(=O)C2(N=C1N)c1cc(C#N)ccc1CC21CCC(OC)CC1
InChIKey: QZVHXQNBSJTKPS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 99.1 nM (pChEMBL 7)
Descriptors: MW 366.47, ALogP 2.45, HBA 5, HBD 1, PSA 91.71, QED 0.89
Compound (SMILES): COCCOc1ccc2c(c1)C1(N=C(N)N(C(C)C)C1=O)C1(CCC(OC)CC1)C2
InChIKey: RIFDAWAZZQDCGV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 415.53, ALogP 2.6, HBA 6, HBD 1, PSA 86.38, QED 0.72
Compound (SMILES): CCCc1ccc2c(c1)C1(N=C(N)N(C)O1)[C@]1(CC[C@H](OC)CC1)C2
InChIKey: SWXYTRLEAZYONB-QHARRCRTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 343.47, ALogP 3.12, HBA 5, HBD 1, PSA 60.08, QED 0.92
Compound (SMILES): CCCCCc1ccc2c(c1)C1(N=C(N)N(C)O1)[C@]1(CC[C@H](OC)CC1)C2
InChIKey: AHAWCXWSOMVMFE-NGZATLCBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 371.52, ALogP 3.9, HBA 5, HBD 1, PSA 60.08, QED 0.8
Compound (SMILES): CCCc1ccc2c(c1)C1(N=C(N)N(C(C)C)C1=O)[C@]1(CC[C@H](OC)CC1)C2
InChIKey: GLQQRGMZVMEOLU-VYNBAUGJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 383.54, ALogP 3.53, HBA 4, HBD 1, PSA 67.92, QED 0.86
Compound (SMILES): CCc1ccc2c(c1)C1(N=C(N)N(C(C)C)C1=O)[C@]1(CC[C@H](OC)CC1)C2
InChIKey: UGKOQTFUFLBOMB-JOECNLHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 199.3 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.51, ALogP 3.14, HBA 4, HBD 1, PSA 67.92, QED 0.89
Compound (SMILES): CCc1ccc2c(c1)C1(N=C(N)N(C)O1)[C@]1(CC[C@H](OC)CC1)C2
InChIKey: UEGQCHSXFSMDKJ-DUWYVTJWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 521.1 nM (pChEMBL 6.28000020980835)
Descriptors: MW 329.44, ALogP 2.73, HBA 5, HBD 1, PSA 60.08, QED 0.91
Compound (SMILES): CCCCCc1ccc2c(c1)C1(N=C(N)N(C(C)C)C1=O)[C@]1(CC[C@H](OC)CC1)C2
InChIKey: YLEMXAHYOAGFNS-QXONTCKQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 411.59, ALogP 4.31, HBA 4, HBD 1, PSA 67.92, QED 0.71
Compound (SMILES): CCCCc1ccc2c(c1)C1(N=C(N)N(C(C)C)C1=O)[C@]1(CC[C@H](OC)CC1)C2
InChIKey: ZDKSPSGBAWGNAS-AHLJTMJASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 397.56, ALogP 3.92, HBA 4, HBD 1, PSA 67.92, QED 0.82
Compound (SMILES): COc1cccc(-c2ccc3c(c2)C2(N=C(N)N(C)C2=O)[C@]2(CC[C@H](OC(C)C)CC2)C3)c1
InChIKey: IQRVEIZRPVZDNO-MJPADRBUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 447.58, ALogP 4.25, HBA 5, HBD 1, PSA 77.15, QED 0.76
Compound (SMILES): COCCN1C(=O)C2(N=C1N)c1cc(CCC(C)C)ccc1C[C@]21CC[C@@H](OC)CC1
InChIKey: KHEVEQJKEGRYGK-QXONTCKQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 427.59, ALogP 3.41, HBA 5, HBD 1, PSA 77.15, QED 0.72
Compound (SMILES): CCN1C(=O)C2(N=C1N)c1cc(CCC(C)C)ccc1C[C@]21CC[C@@H](OC)CC1
InChIKey: BRTNIWGKZCEXSN-AHLJTMJASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 397.56, ALogP 3.78, HBA 4, HBD 1, PSA 67.92, QED 0.82
Compound (SMILES): COc1cccc(-c2ccc3c(c2)C2(N=C(N)N(C)O2)[C@]2(CC[C@](C)(O)CC2)C3)c1
InChIKey: OFJOAKRTCYRUHH-IHJHTLIFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 877.1 nM (pChEMBL 6.059999942779541)
Descriptors: MW 407.51, ALogP 3.57, HBA 6, HBD 2, PSA 80.31, QED 0.8
Compound (SMILES): COCCN1C(=O)C2(N=C1N)c1cc(OC(F)F)ccc1C[C@]21CC[C@@H](OC)CC1
InChIKey: HNYRTHJZRURRDN-QWJVFFQSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 423.46, ALogP 2.42, HBA 6, HBD 1, PSA 86.38, QED 0.76
Compound (SMILES): COCCN1C(=O)C2(N=C1N)c1cc(C3CC3)ccc1C[C@]21CC[C@@H](OC)CC1
InChIKey: RXHPIRHKFAXUJM-VYNBAUGJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 397.52, ALogP 2.69, HBA 5, HBD 1, PSA 77.15, QED 0.83
Compound (SMILES): COCCN1C(=O)C2(N=C1N)c1cc(Cl)ccc1C[C@]21CC[C@@H](OC)CC1
InChIKey: CFTNYXVUJWVMSN-GCUVUNJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 391.9, ALogP 2.47, HBA 5, HBD 1, PSA 77.15, QED 0.85
Compound (SMILES): COCCOc1ccc2c(c1)C1(CC(=N)N(CC(F)(F)F)C1=O)[C@]1(CC[C@H](OC)CC1)C2
InChIKey: ZCRIPRODVPMYDN-SOVYMCNHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 454.49, ALogP 3.85, HBA 5, HBD 1, PSA 71.85, QED 0.66