lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3N)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIKey: FZJRMPKLJZLTBX-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.83, ALogP 3.63, HBA 6, HBD 3, PSA 115.62, QED 0.61
Compound (SMILES): CC1(c2cc(NC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)N=C(N)COCC1(F)F
InChIKey: IAYMQIFBCQYYCB-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 480.8, ALogP 4.38, HBA 5, HBD 2, PSA 89.6, QED 0.64
Compound (SMILES): COc1cc(Br)cnc1C(=O)Nc1ccc(F)c(C2(C)N=C(N)COCC2(F)F)c1
InChIKey: IXSJDCOYPCXMDO-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 487.28, ALogP 3.48, HBA 6, HBD 2, PSA 98.83, QED 0.69
Compound (SMILES): CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)COCC1(F)F
InChIKey: GGQMMJIBNMOCPI-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 403.36, ALogP 2.58, HBA 6, HBD 2, PSA 113.39, QED 0.82
Compound (SMILES): NC1=N[C@@](c2cc(NC(=O)c3cc4cncnc4[nH]3)ccc2F)(C(F)F)COC1
InChIKey: ZXPKASSOYIQBIN-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 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 404.35, ALogP 2.2, HBA 6, HBD 3, PSA 118.28, QED 0.62
Compound (SMILES): COCCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)c(N)n1
InChIKey: NFAYXTPYAYLORM-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 454.41, ALogP 1.32, HBA 9, HBD 3, PSA 146.97, QED 0.51
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)nc1
InChIKey: YERYLVIVSXKONQ-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 392.38, ALogP 2.88, HBA 5, HBD 2, PSA 89.6, QED 0.82
Compound (SMILES): NC1=N[C@@](c2cc(NC(=O)c3ncc(Cl)cc3N)ccc2F)(C(F)F)COC1
InChIKey: VUEPUGVSDIHZRM-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 413.79, ALogP 2.56, HBA 6, HBD 3, PSA 115.62, QED 0.71
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)c(Cl)c1
InChIKey: RPHZZKXVDZPWGK-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 428.8, ALogP 2.98, HBA 6, HBD 2, PSA 98.83, QED 0.76
Compound (SMILES): NC1=N[C@@](c2cc(NC(=O)c3ccc(=O)[nH]c3)ccc2F)(C(F)F)COC1
InChIKey: QCTPETFOENNYDB-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 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 380.33, ALogP 1.61, HBA 5, HBD 3, PSA 109.57, QED 0.75
Compound (SMILES): NC1=N[C@@](c2cc(NC(=O)c3cc4cccn4cn3)ccc2F)(C(F)F)COC1
InChIKey: MPKZNNPGWQZKGY-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 403.36, ALogP 2.57, HBA 6, HBD 2, PSA 94.01, QED 0.7
Compound (SMILES): CC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)cn1
InChIKey: MEWAOSOFVZTZLU-FQEVSTJZSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 433.39, ALogP 2.12, HBA 7, HBD 2, PSA 111.72, QED 0.68
Compound (SMILES): NC1=N[C@@](c2cc(NC(=O)c3ncc(Br)cc3N)ccc2F)(C(F)F)COC1
InChIKey: DZICWSPROOMALF-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 458.24, ALogP 2.67, HBA 6, HBD 3, PSA 115.62, QED 0.65
Compound (SMILES): CCn1ccnc1C(=O)Nc1ccc(F)c([C@]2(C(F)F)COCC(N)=N2)c1
InChIKey: FBNZAZZZKUMSCC-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 381.36, ALogP 2.14, HBA 6, HBD 2, PSA 94.53, QED 0.83
Compound (SMILES): C#CCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)cn1
InChIKey: ANBUSERKTHLJHR-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 419.36, ALogP 1.73, HBA 7, HBD 2, PSA 111.72, QED 0.69
Compound (SMILES): Cc1nc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)c(N)o1
InChIKey: HSUQJQQFXFPGTI-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 383.33, ALogP 1.8, HBA 7, HBD 3, PSA 128.76, QED 0.74
Compound (SMILES): NC1=N[C@@](c2cc(NC(=O)c3ncc(Cl)cc3O)ccc2F)(C(F)F)COC1
InChIKey: VLDQODACOIIKER-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.77, ALogP 2.68, HBA 6, HBD 3, PSA 109.83, QED 0.71
Compound (SMILES): CC(C)Oc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)cn1
InChIKey: DWDJFKJCOUIPTR-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 423.4, ALogP 2.5, HBA 7, HBD 2, PSA 111.72, QED 0.74
Compound (SMILES): CCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)cn1
InChIKey: HEFWYMDXBRQJHR-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 409.37, ALogP 2.11, HBA 7, HBD 2, PSA 111.72, QED 0.76
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)oc2ccc(CN(C)C)cc12
InChIKey: JOOYEPMWNZTNNB-DEOSSOPVSA-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 474.48, ALogP 4.04, HBA 6, HBD 2, PSA 93.09, QED 0.56
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)nnn1C
InChIKey: GKUQBILDQJOXTH-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.35, ALogP 1.36, HBA 7, HBD 2, PSA 107.42, QED 0.83
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)c(C)n1
InChIKey: QCCWNEWVJSSXTH-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 409.37, ALogP 2.03, HBA 7, HBD 2, PSA 111.72, QED 0.78
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)c(N)n1
InChIKey: PQNCTIXRVDHLMZ-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 410.36, ALogP 1.31, HBA 8, HBD 3, PSA 137.74, QED 0.68
Compound (SMILES): Cc1cc(OC(F)F)cnc1C(=O)Nc1ccc(F)c([C@]2(C(F)F)COCC(N)=N2)c1
InChIKey: NSVDKFCBXGHJRA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 444.36, ALogP 3.23, HBA 6, HBD 2, PSA 98.83, QED 0.67
Compound (SMILES): Cc1cc(OCF)cnc1C(=O)Nc1ccc(F)c([C@]2(C(F)F)COCC(N)=N2)c1
InChIKey: WUHYZWNJZPFRRZ-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 426.37, ALogP 2.94, HBA 6, HBD 2, PSA 98.83, QED 0.69
Compound (SMILES): COCCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)c(C)n1
InChIKey: YQNKMDOJYUDEDD-FQEVSTJZSA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 453.42, ALogP 2.05, HBA 8, HBD 2, PSA 120.95, QED 0.59
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)c(OC)c1
InChIKey: CBZXJHNIGVYMNJ-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 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 424.38, ALogP 2.34, HBA 7, HBD 2, PSA 108.06, QED 0.74
Compound (SMILES): COCCOc1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)nc1
InChIKey: QFVHGARCQKVZOL-FQEVSTJZSA-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 438.41, ALogP 2.35, HBA 7, HBD 2, PSA 108.06, QED 0.61
Compound (SMILES): COCCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)c(F)c1
InChIKey: HJVKJVKFIJNIQM-FQEVSTJZSA-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 456.4, ALogP 2.49, HBA 7, HBD 2, PSA 108.06, QED 0.47
Compound (SMILES): CC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)c(C)n1
InChIKey: GYPHJLCLFZEIHF-NRFANRHFSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.42, ALogP 2.43, HBA 7, HBD 2, PSA 111.72, QED 0.66
Compound (SMILES): COCc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)c(Cl)c1
InChIKey: AGGCPSHNHGXPJR-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 442.83, ALogP 3.12, HBA 6, HBD 2, PSA 98.83, QED 0.72
Compound (SMILES): NC1=N[C@@](c2cc(NC(=O)c3ncc(OCF)cc3Cl)ccc2F)(C(F)F)COC1
InChIKey: UNXLSXAPWMBKPT-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 446.79, ALogP 3.28, HBA 6, HBD 2, PSA 98.83, QED 0.66
Compound (SMILES): NC1=N[C@@](c2cc(NC(=O)c3ncc(CC(F)F)cc3Cl)ccc2F)(C(F)F)COC1
InChIKey: LDQBTKLAXSSWHP-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 462.81, ALogP 3.78, HBA 5, HBD 2, PSA 89.6, QED 0.64
Compound (SMILES): Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@]2(CF)COCC(N)=N2)c1
InChIKey: NQNLROFWOGGJGK-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 394.81, ALogP 2.99, HBA 5, HBD 2, PSA 89.6, QED 0.83
Compound (SMILES): Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@]2(C(F)F)COCC(N)=N2)c1
InChIKey: RFBSKPMTVVJHML-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 412.8, ALogP 3.28, HBA 5, HBD 2, PSA 89.6, QED 0.81
Compound (SMILES): Cc1cc(Br)cnc1C(=O)Nc1ccc(F)c([C@]2(C(F)F)COCC(N)=N2)c1
InChIKey: NSHIOKOUABVPPT-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 457.25, ALogP 3.39, HBA 5, HBD 2, PSA 89.6, QED 0.74
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C(F)F)COCC(N)=N2)c1
InChIKey: DHIZXRDJXNCTKQ-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 403.36, ALogP 2.5, HBA 6, HBD 2, PSA 113.39, QED 0.81
Compound (SMILES): CC[C@@H](NC(=O)N1C/C(=N/Oc2ccccn2)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)cc1
InChIKey: QTPAAAIYWKHGDF-JFGZAKSSSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory Assay: The inhibitory activity of the compounds of the present invention for recombinant human chymase was measured by the method of Pasztor et al. (Pasztor et al., Acta. Biol. Hung. 42: 285-95, 1991). That is, recombinant human chymase was diluted to an appropriate concentration by a 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution, and 0.01% (v/v) Triton X-100 to obtain an enzyme solution. A 10 mM dimethyl sulfoxide (hereinafter referred to as DMSO) solution of Suc-Ala-Ala-Pro-Phe-MCA (Peptide Institute) was diluted 20-fold at the time of use by 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution and 0.01% (v/v) Triton X-100 to obtain the substrate solution. 75 ul of the enzyme solution was mixed with 5 ul of the test compound in a DMSO solution, and incubated for 10 minutes. Then 20 ul of the substrate solution was added to the mixture and reacted for a further 10 minutes at room temperature.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 580.04, ALogP 4.29, HBA 7, HBD 3, PSA 142.45, QED 0.32
Compound (SMILES): CCC[C@@H](NC(=O)N1C/C(=N/OCC)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIKey: NLPPDIKILHVDEQ-LMNIDFBRSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory Assay: The inhibitory activity of the compounds of the present invention for recombinant human chymase was measured by the method of Pasztor et al. (Pasztor et al., Acta. Biol. Hung. 42: 285-95, 1991). That is, recombinant human chymase was diluted to an appropriate concentration by a 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution, and 0.01% (v/v) Triton X-100 to obtain an enzyme solution. A 10 mM dimethyl sulfoxide (hereinafter referred to as DMSO) solution of Suc-Ala-Ala-Pro-Phe-MCA (Peptide Institute) was diluted 20-fold at the time of use by 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution and 0.01% (v/v) Triton X-100 to obtain the substrate solution. 75 ul of the enzyme solution was mixed with 5 ul of the test compound in a DMSO solution, and incubated for 10 minutes. Then 20 ul of the substrate solution was added to the mixture and reacted for a further 10 minutes at room temperature.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 560.05, ALogP 3.82, HBA 7, HBD 4, PSA 155.58, QED 0.25
Compound (SMILES): CCC[C@@H](NC(=O)N1C/C(=N/O)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIKey: PZJBNHPVSFFXDY-OTOKDRCRSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory Assay: The inhibitory activity of the compounds of the present invention for recombinant human chymase was measured by the method of Pasztor et al. (Pasztor et al., Acta. Biol. Hung. 42: 285-95, 1991). That is, recombinant human chymase was diluted to an appropriate concentration by a 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution, and 0.01% (v/v) Triton X-100 to obtain an enzyme solution. A 10 mM dimethyl sulfoxide (hereinafter referred to as DMSO) solution of Suc-Ala-Ala-Pro-Phe-MCA (Peptide Institute) was diluted 20-fold at the time of use by 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution and 0.01% (v/v) Triton X-100 to obtain the substrate solution. 75 ul of the enzyme solution was mixed with 5 ul of the test compound in a DMSO solution, and incubated for 10 minutes. Then 20 ul of the substrate solution was added to the mixture and reacted for a further 10 minutes at room temperature.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 532, ALogP 3.26, HBA 7, HBD 5, PSA 166.58, QED 0.2
Compound (SMILES): CCC[C@@H](NC(=O)N1C/C(=N/OC(C)C)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIKey: YEYUWKIFXXYJFV-LEQGEALCSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory Assay: The inhibitory activity of the compounds of the present invention for recombinant human chymase was measured by the method of Pasztor et al. (Pasztor et al., Acta. Biol. Hung. 42: 285-95, 1991). That is, recombinant human chymase was diluted to an appropriate concentration by a 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution, and 0.01% (v/v) Triton X-100 to obtain an enzyme solution. A 10 mM dimethyl sulfoxide (hereinafter referred to as DMSO) solution of Suc-Ala-Ala-Pro-Phe-MCA (Peptide Institute) was diluted 20-fold at the time of use by 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution and 0.01% (v/v) Triton X-100 to obtain the substrate solution. 75 ul of the enzyme solution was mixed with 5 ul of the test compound in a DMSO solution, and incubated for 10 minutes. Then 20 ul of the substrate solution was added to the mixture and reacted for a further 10 minutes at room temperature.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 574.08, ALogP 4.21, HBA 7, HBD 4, PSA 155.58, QED 0.24
Compound (SMILES): CCC[C@@H](NC(=O)N1C/C(=N/OCCO)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIKey: UYCZLXWTQOOGGP-LMNIDFBRSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory Assay: The inhibitory activity of the compounds of the present invention for recombinant human chymase was measured by the method of Pasztor et al. (Pasztor et al., Acta. Biol. Hung. 42: 285-95, 1991). That is, recombinant human chymase was diluted to an appropriate concentration by a 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution, and 0.01% (v/v) Triton X-100 to obtain an enzyme solution. A 10 mM dimethyl sulfoxide (hereinafter referred to as DMSO) solution of Suc-Ala-Ala-Pro-Phe-MCA (Peptide Institute) was diluted 20-fold at the time of use by 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution and 0.01% (v/v) Triton X-100 to obtain the substrate solution. 75 ul of the enzyme solution was mixed with 5 ul of the test compound in a DMSO solution, and incubated for 10 minutes. Then 20 ul of the substrate solution was added to the mixture and reacted for a further 10 minutes at room temperature.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 576.05, ALogP 2.79, HBA 8, HBD 5, PSA 175.81, QED 0.15
Compound (SMILES): CCC[C@@H](NC(=O)N1C/C(=N/OCC(F)(F)F)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIKey: JXDJEIOLMCXLMB-FBLFFUNLSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory Assay: The inhibitory activity of the compounds of the present invention for recombinant human chymase was measured by the method of Pasztor et al. (Pasztor et al., Acta. Biol. Hung. 42: 285-95, 1991). That is, recombinant human chymase was diluted to an appropriate concentration by a 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution, and 0.01% (v/v) Triton X-100 to obtain an enzyme solution. A 10 mM dimethyl sulfoxide (hereinafter referred to as DMSO) solution of Suc-Ala-Ala-Pro-Phe-MCA (Peptide Institute) was diluted 20-fold at the time of use by 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution and 0.01% (v/v) Triton X-100 to obtain the substrate solution. 75 ul of the enzyme solution was mixed with 5 ul of the test compound in a DMSO solution, and incubated for 10 minutes. Then 20 ul of the substrate solution was added to the mixture and reacted for a further 10 minutes at room temperature.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 614.02, ALogP 4.36, HBA 7, HBD 4, PSA 155.58, QED 0.23
Compound (SMILES): CCC[C@@H](NC(=O)N1C/C(=N/N(C)C)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIKey: NPZDHLGHZLJYNN-LMNIDFBRSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory Assay: The inhibitory activity of the compounds of the present invention for recombinant human chymase was measured by the method of Pasztor et al. (Pasztor et al., Acta. Biol. Hung. 42: 285-95, 1991). That is, recombinant human chymase was diluted to an appropriate concentration by a 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution, and 0.01% (v/v) Triton X-100 to obtain an enzyme solution. A 10 mM dimethyl sulfoxide (hereinafter referred to as DMSO) solution of Suc-Ala-Ala-Pro-Phe-MCA (Peptide Institute) was diluted 20-fold at the time of use by 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution and 0.01% (v/v) Triton X-100 to obtain the substrate solution. 75 ul of the enzyme solution was mixed with 5 ul of the test compound in a DMSO solution, and incubated for 10 minutes. Then 20 ul of the substrate solution was added to the mixture and reacted for a further 10 minutes at room temperature.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 559.07, ALogP 3.35, HBA 7, HBD 4, PSA 149.59, QED 0.27
Compound (SMILES): COc1ccc(Cl)cc1CC1CN/C(=N\Oc2ccc(F)cc2)CN(C(=O)N[C@H](C)c2ccc(C(=O)O)cc2)C1=O
InChIKey: IBHOBFWGOIHYOQ-OQHSHRKDSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory Assay: The inhibitory activity of the compounds of the present invention for recombinant human chymase was measured by the method of Pasztor et al. (Pasztor et al., Acta. Biol. Hung. 42: 285-95, 1991). That is, recombinant human chymase was diluted to an appropriate concentration by a 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution, and 0.01% (v/v) Triton X-100 to obtain an enzyme solution. A 10 mM dimethyl sulfoxide (hereinafter referred to as DMSO) solution of Suc-Ala-Ala-Pro-Phe-MCA (Peptide Institute) was diluted 20-fold at the time of use by 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution and 0.01% (v/v) Triton X-100 to obtain the substrate solution. 75 ul of the enzyme solution was mixed with 5 ul of the test compound in a DMSO solution, and incubated for 10 minutes. Then 20 ul of the substrate solution was added to the mixture and reacted for a further 10 minutes at room temperature.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 583.02, ALogP 4.64, HBA 6, HBD 3, PSA 129.56, QED 0.33
Compound (SMILES): COc1ccc(Cl)cc1CC1CN/C(=N\Oc2cc(F)cc(F)c2)CN(C(=O)N[C@H](C)c2ccc(C(=O)O)cc2)C1=O
InChIKey: ZWJFXNRTVBIRSK-QRIPLOBPSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory Assay: The inhibitory activity of the compounds of the present invention for recombinant human chymase was measured by the method of Pasztor et al. (Pasztor et al., Acta. Biol. Hung. 42: 285-95, 1991). That is, recombinant human chymase was diluted to an appropriate concentration by a 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution, and 0.01% (v/v) Triton X-100 to obtain an enzyme solution. A 10 mM dimethyl sulfoxide (hereinafter referred to as DMSO) solution of Suc-Ala-Ala-Pro-Phe-MCA (Peptide Institute) was diluted 20-fold at the time of use by 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution and 0.01% (v/v) Triton X-100 to obtain the substrate solution. 75 ul of the enzyme solution was mixed with 5 ul of the test compound in a DMSO solution, and incubated for 10 minutes. Then 20 ul of the substrate solution was added to the mixture and reacted for a further 10 minutes at room temperature.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 601.01, ALogP 4.78, HBA 6, HBD 3, PSA 129.56, QED 0.32
Compound (SMILES): COc1ccc(Cl)cc1CC1CN/C(=N\Oc2ccc(F)cc2)CN(C(=O)N[C@H](C)c2ccc(C(=O)O)c(N)c2)C1=O
InChIKey: XCNINPDPLRWPRN-VTBWFHPJSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory Assay: The inhibitory activity of the compounds of the present invention for recombinant human chymase was measured by the method of Pasztor et al. (Pasztor et al., Acta. Biol. Hung. 42: 285-95, 1991). That is, recombinant human chymase was diluted to an appropriate concentration by a 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution, and 0.01% (v/v) Triton X-100 to obtain an enzyme solution. A 10 mM dimethyl sulfoxide (hereinafter referred to as DMSO) solution of Suc-Ala-Ala-Pro-Phe-MCA (Peptide Institute) was diluted 20-fold at the time of use by 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution and 0.01% (v/v) Triton X-100 to obtain the substrate solution. 75 ul of the enzyme solution was mixed with 5 ul of the test compound in a DMSO solution, and incubated for 10 minutes. Then 20 ul of the substrate solution was added to the mixture and reacted for a further 10 minutes at room temperature.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 598.03, ALogP 4.22, HBA 7, HBD 4, PSA 155.58, QED 0.22