lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1=NC(c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)(C(F)F)COC1
InChIKey: WLOOOUPMVOAGDW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 443.22, ALogP 3.08, HBA 5, HBD 2, PSA 89.6, QED 0.76
Compound (SMILES): NC1=NC(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)(C(F)F)COC1
InChIKey: RASUIEXPAHHRBC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 398.77, ALogP 2.97, HBA 5, HBD 2, PSA 89.6, QED 0.83
Compound (SMILES): NC1=N[C@@](c2cc(NC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)(C(F)F)COC1
InChIKey: DLWZVWXIFIDOTB-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 466.77, ALogP 3.99, HBA 5, HBD 2, PSA 89.6, QED 0.67
Compound (SMILES): NC1=N[C@@](c2cc(NC(=O)c3ccc(C(F)(F)F)cn3)ccc2F)(C(F)F)COC1
InChIKey: XSTVHCYQAAOEHC-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 432.32, ALogP 3.34, HBA 5, HBD 2, PSA 89.6, QED 0.73
Compound (SMILES): Cc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)cn1
InChIKey: WHJTYFYIOWGETK-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 379.34, ALogP 2.02, HBA 6, HBD 2, PSA 102.49, QED 0.85
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)nc1
InChIKey: AWJDBGIBIVHLLE-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 394.35, ALogP 2.33, HBA 6, HBD 2, PSA 98.83, QED 0.81
Compound (SMILES): NC1=NC(c2cccc(NC(=O)c3ccc(Br)cn3)c2)(C(F)(F)F)COC1
InChIKey: FVUULOFNZBVQOL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 443.22, ALogP 3.24, HBA 5, HBD 2, PSA 89.6, QED 0.76
Compound (SMILES): C[C@@]1(c2cc(Br)cc(NC(=O)c3ncc(Br)cn3)c2)COCC(N)=N1
InChIKey: OZAUFAJWFVOUMG-INIZCTEOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 469.14, ALogP 2.86, HBA 6, HBD 2, PSA 102.49, QED 0.72
Compound (SMILES): C[C@@]1(c2cc(Br)cc(NC(=O)c3ccc(Br)cn3)c2)COCC(N)=N1
InChIKey: KIOJRAYIOQQHOD-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 468.15, ALogP 3.46, HBA 5, HBD 2, PSA 89.6, QED 0.72
Compound (SMILES): C[C@@]1(c2cc(Br)cc(NC(=O)c3ccc(C#N)cn3)c2)COCC(N)=N1
InChIKey: CRJLKTGWDGDYOO-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 414.26, ALogP 2.57, HBA 6, HBD 2, PSA 113.39, QED 0.8
Compound (SMILES): C[C@@]1(c2cc(Br)cc(NC(=O)c3ccc(C(F)(F)F)cn3)c2)COCC(N)=N1
InChIKey: VJKFTSHRTGUDKU-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 457.25, ALogP 3.72, HBA 5, HBD 2, PSA 89.6, QED 0.74
Compound (SMILES): Cc1cc(Br)cnc1C(=O)Nc1cc(Br)cc([C@]2(C)COCC(N)=N2)c1
InChIKey: TWKMHWRNTKWHTK-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 482.18, ALogP 3.77, HBA 5, HBD 2, PSA 89.6, QED 0.7
Compound (SMILES): C[C@@]1(c2cc(Br)cc(NC(=O)c3ccc(Cl)cn3)c2)COCC(N)=N1
InChIKey: SQFPBQIACZLVBC-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 423.7, ALogP 3.35, HBA 5, HBD 2, PSA 89.6, QED 0.79
Compound (SMILES): Cc1cnc(C(=O)Nc2cc(Br)cc([C@]3(C)COCC(N)=N3)c2)cn1
InChIKey: DHKBQTABDSGIGV-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 404.27, ALogP 2.4, HBA 6, HBD 2, PSA 102.49, QED 0.82
Compound (SMILES): Cc1nc(C(=O)Nc2cc(Br)cc([C@]3(C)COCC(N)=N3)c2)c(C)o1
InChIKey: DRANMFPDZPCGCI-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 407.27, ALogP 2.91, HBA 6, HBD 2, PSA 102.74, QED 0.81
Compound (SMILES): Cc1nc(C(=O)Nc2cc(Br)cc([C@]3(C)COCC(N)=N3)c2)co1
InChIKey: DIDQGOKRIHNPTF-INIZCTEOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 393.24, ALogP 2.6, HBA 6, HBD 2, PSA 102.74, QED 0.83
Compound (SMILES): CC1(c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)COCC(N)=N1
InChIKey: AWWAZUFXKKZKCD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 407.24, ALogP 2.84, HBA 5, HBD 2, PSA 89.6, QED 0.82
Compound (SMILES): Cc1cnc(C(=O)Nc2ccc(F)c(C3(C)COCC(N)=N3)c2)cn1
InChIKey: QCOIOASJNWMYBJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 343.36, ALogP 1.78, HBA 6, HBD 2, PSA 102.49, QED 0.88
Compound (SMILES): CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)COCC(N)=N1
InChIKey: IHBPTEKOIRADAY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 353.36, ALogP 1.95, HBA 6, HBD 2, PSA 113.39, QED 0.88
Compound (SMILES): CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)COCC(N)=N1
InChIKey: BBTMSQSMAGSWCB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 362.79, ALogP 2.73, HBA 5, HBD 2, PSA 89.6, QED 0.88
Compound (SMILES): Cc1cc(Br)cnc1C(=O)Nc1ccc(F)c(C2(C)COCC(N)=N2)c1
InChIKey: FXBGEPMHYXPSMX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 421.27, ALogP 3.15, HBA 5, HBD 2, PSA 89.6, QED 0.8
Compound (SMILES): CC1(c2cc(NC(=O)c3ccc(C(N)=O)cn3)ccc2F)COCC(N)=N1
InChIKey: MKLYIJCJYHQYOX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 371.37, ALogP 1.17, HBA 6, HBD 3, PSA 132.69, QED 0.74
Compound (SMILES): C[C@@]1(c2cccc(NC(=O)c3ccc(Br)cn3)c2)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIKey: YGNDEESWZOXXLA-ZWKOTPCHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.28, ALogP 4.02, HBA 5, HBD 2, PSA 89.6, QED 0.71
Compound (SMILES): COc1ccc(C(=O)Nc2cccc([C@]3(C)CO[C@@](C)(C(F)(F)F)C(N)=N3)c2)nc1
InChIKey: OPAXOXPTFOUJHW-RBUKOAKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 422.41, ALogP 3.27, HBA 6, HBD 2, PSA 98.83, QED 0.79
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIKey: XXUKTXRJOFQHLP-ZWKOTPCHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 489.27, ALogP 4.16, HBA 5, HBD 2, PSA 89.6, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CO[C@@](C)(C(F)(F)F)C(N)=N3)c2)nc1
InChIKey: OGFOGSCUHZKSAF-RBUKOAKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 440.4, ALogP 3.41, HBA 6, HBD 2, PSA 98.83, QED 0.71
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(C#N)cn3)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIKey: KSZDQDUDHWUQCJ-ZWKOTPCHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human recombinant BACE2 catalytic domain using FRET substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 436.37, ALogP 2.66, HBA 7, HBD 2, PSA 126.28, QED 0.71
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(Br)cn3)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIKey: MONBOQDZSLNZSN-DLBZAZTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 490.26, ALogP 3.55, HBA 6, HBD 2, PSA 102.49, QED 0.64
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIKey: TWKUHRBKUHLJDI-RBUKOAKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 435.38, ALogP 3.27, HBA 6, HBD 2, PSA 113.39, QED 0.72
Compound (SMILES): COCCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CO[C@@](C)(C(F)(F)F)C(N)=N3)c2)cn1
InChIKey: UGWMYSHLUPGEQV-VQTJNVASSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 485.44, ALogP 2.82, HBA 8, HBD 2, PSA 120.95, QED 0.46
Compound (SMILES): C[C@H]1OC[C@](c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)(C(F)F)N=C1N
InChIKey: VBAWRNLXONMCNM-DGIBIBHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 403.36, ALogP 2.58, HBA 6, HBD 2, PSA 113.39, QED 0.81
Compound (SMILES): C[C@@H]1OC[C@](c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)(C(F)F)N=C1N
InChIKey: VBAWRNLXONMCNM-OVWNDWIMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 403.36, ALogP 2.58, HBA 6, HBD 2, PSA 113.39, QED 0.81
Compound (SMILES): C[C@H]1OC[C@](c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)(C(F)F)N=C1N
InChIKey: SJRMJSRRAFSJFY-LZVRBXCZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 457.25, ALogP 3.47, HBA 5, HBD 2, PSA 89.6, QED 0.74
Compound (SMILES): C[C@@H]1OC[C@](c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)(C(F)F)N=C1N
InChIKey: SJRMJSRRAFSJFY-YYSFKGJASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 457.25, ALogP 3.47, HBA 5, HBD 2, PSA 89.6, QED 0.74
Compound (SMILES): CC1(C)OCC(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)(C(F)F)N=C1N
InChIKey: LGSRJXIWGAGWHY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 417.39, ALogP 2.97, HBA 6, HBD 2, PSA 113.39, QED 0.79
Compound (SMILES): CC1(C)OCC(c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)(C(F)F)N=C1N
InChIKey: QYJJAJOYUWJUAO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 471.28, ALogP 3.86, HBA 5, HBD 2, PSA 89.6, QED 0.71
Compound (SMILES): NC1=NC(c2cc(NC(=O)c3ccc(Br)cn3)c(F)cc2F)(C(F)F)COC1
InChIKey: JFBAPCCCHNRWQY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 461.21, ALogP 3.22, HBA 5, HBD 2, PSA 89.6, QED 0.69
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(C3(C(F)F)COCC(N)=N3)c(F)cc2F)nc1
InChIKey: GMMXGOGXNYUONU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 407.33, ALogP 2.33, HBA 6, HBD 2, PSA 113.39, QED 0.76
Compound (SMILES): COc1cc(Br)cnc1C(=O)Nc1cc(C2(C(F)F)COCC(N)=N2)c(F)cc1F
InChIKey: RGXSGRWMMFLKAG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 491.24, ALogP 3.23, HBA 6, HBD 2, PSA 98.83, QED 0.63
Compound (SMILES): NC1=NC(c2cc(NC(=O)c3ncc(Br)cc3O)c(F)cc2F)(C(F)F)COC1
InChIKey: ZVTWRQBMXRBNQH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 477.21, ALogP 2.93, HBA 6, HBD 3, PSA 109.83, QED 0.59
Compound (SMILES): NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)COC1
InChIKey: NPOMRTKJJJPJGY-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 380.78, ALogP 2.68, HBA 5, HBD 2, PSA 89.6, QED 0.85
Compound (SMILES): NC1=NC(CF)(c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)COC1
InChIKey: RSNSLHNMHLVKAA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 425.23, ALogP 2.79, HBA 5, HBD 2, PSA 89.6, QED 0.79
Compound (SMILES): NC1=NC(CF)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)COC1
InChIKey: NPOMRTKJJJPJGY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 380.78, ALogP 2.68, HBA 5, HBD 2, PSA 89.6, QED 0.85
Compound (SMILES): NC1=NC(CF)(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)COC1
InChIKey: BHTMIZYGXBKFIO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 415.23, ALogP 3.33, HBA 5, HBD 2, PSA 89.6, QED 0.8
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)c(C3(CF)COCC(N)=N3)c2)nc1
InChIKey: QHMHKWPUZSSVQE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 371.35, ALogP 1.9, HBA 6, HBD 2, PSA 113.39, QED 0.85
Compound (SMILES): Cc1cc(Br)cnc1C(=O)Nc1ccc(F)c(C2(CF)COCC(N)=N2)c1
InChIKey: AMOKELNCOZWYQG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 439.26, ALogP 3.1, HBA 5, HBD 2, PSA 89.6, QED 0.77
Compound (SMILES): Cc1cc(Br)cnc1C(=O)Nc1ccc(F)c([C@]2(CF)COCC(N)=N2)c1
InChIKey: AMOKELNCOZWYQG-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.26, ALogP 3.1, HBA 5, HBD 2, PSA 89.6, QED 0.77
Compound (SMILES): NC1=N[C@](CF)(c2cc(NC(=O)c3ncc(Br)cc3O)ccc2F)COC1
InChIKey: UYYHMVGSGAVEBQ-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 441.23, ALogP 2.49, HBA 6, HBD 3, PSA 109.83, QED 0.68
Compound (SMILES): COc1cc(Br)cnc1C(=O)Nc1ccc(F)c([C@]2(CF)COCC(N)=N2)c1
InChIKey: BUEDFMDBDCERNC-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 455.26, ALogP 2.8, HBA 6, HBD 2, PSA 98.83, QED 0.72
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)CCOCC(N)=N3)c2)nc1
InChIKey: CNOMMSMRXLJNKB-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 403.36, ALogP 2.58, HBA 6, HBD 2, PSA 113.39, QED 0.81