lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3oc(C)nc3C)n3nccc3n2)nc1
InChIKey: MBVXUMJOGWJZBK-WBVHZDCISA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. PDE10A2 was amplified from human fetal brain cDNA (Clontech, Mountain View, Calif.) using a forward primer corresponding to nucleotides 56-77 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716), containing a Kozak consensus sequence, and a reverse primer corresponding to nucleotides 2406-2413 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716). Amplification with Easy-A polymerase (Stratagene, La Jolla, Calif.) was 95Â° C. for 2 minutes followed by thirty three cycles of 95Â° C. for 40 seconds, 55Â° C. for 30 seconds, and 72Â° C. for 2 minutes 48 seconds. Final extension was 72Â° C. for 7 minutes. The PCR product was TA cloned into pcDNA3.2-TOPO (Invitrogen, Carlsbad, Calif.) according to standard protocol.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 420.47, ALogP 3.53, HBA 9, HBD 1, PSA 99.6, QED 0.46
Compound (SMILES): Cc1ncc(CNc2cc(OC[C@H]3C[C@@H]3c3ccccn3)nc3ccnn23)s1
InChIKey: SRAMCDKNEQGWBH-ZBFHGGJFSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. PDE10A2 was amplified from human fetal brain cDNA (Clontech, Mountain View, Calif.) using a forward primer corresponding to nucleotides 56-77 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716), containing a Kozak consensus sequence, and a reverse primer corresponding to nucleotides 2406-2413 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716). Amplification with Easy-A polymerase (Stratagene, La Jolla, Calif.) was 95Â° C. for 2 minutes followed by thirty three cycles of 95Â° C. for 40 seconds, 55Â° C. for 30 seconds, and 72Â° C. for 2 minutes 48 seconds. Final extension was 72Â° C. for 7 minutes. The PCR product was TA cloned into pcDNA3.2-TOPO (Invitrogen, Carlsbad, Calif.) according to standard protocol.
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 392.49, ALogP 3.68, HBA 8, HBD 1, PSA 77.23, QED 0.52
Compound (SMILES): Cc1nc(C)c(CNc2cc(C3CC3)nc3ccnn23)s1
InChIKey: QXEIYUPKPSVTRP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.4, ALogP 3.29, HBA 6, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): COc1ccc(CCCCc2cc(NCc3sc(C)nc3C)n3nccc3n2)nc1
InChIKey: VGMNDWIPJRWIHH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. PDE10A2 was amplified from human fetal brain cDNA (Clontech, Mountain View, Calif.) using a forward primer corresponding to nucleotides 56-77 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716), containing a Kozak consensus sequence, and a reverse primer corresponding to nucleotides 2406-2413 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716). Amplification with Easy-A polymerase (Stratagene, La Jolla, Calif.) was 95Â° C. for 2 minutes followed by thirty three cycles of 95Â° C. for 40 seconds, 55Â° C. for 30 seconds, and 72Â° C. for 2 minutes 48 seconds. Final extension was 72Â° C. for 7 minutes. The PCR product was TA cloned into pcDNA3.2-TOPO (Invitrogen, Carlsbad, Calif.) according to standard protocol.
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 422.56, ALogP 4.38, HBA 8, HBD 1, PSA 77.23, QED 0.4
Compound (SMILES): Cc1nc(C)c(CNc2cc(C(C)C[C@@H]3C[C@H]3c3ccccn3)nc3ccnn23)s1
InChIKey: OMKOLDKFPQMPHA-KNHHTTPFSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. PDE10A2 was amplified from human fetal brain cDNA (Clontech, Mountain View, Calif.) using a forward primer corresponding to nucleotides 56-77 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716), containing a Kozak consensus sequence, and a reverse primer corresponding to nucleotides 2406-2413 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716). Amplification with Easy-A polymerase (Stratagene, La Jolla, Calif.) was 95Â° C. for 2 minutes followed by thirty three cycles of 95Â° C. for 40 seconds, 55Â° C. for 30 seconds, and 72Â° C. for 2 minutes 48 seconds. Final extension was 72Â° C. for 7 minutes. The PCR product was TA cloned into pcDNA3.2-TOPO (Invitrogen, Carlsbad, Calif.) according to standard protocol.
Measurement: Ki = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 418.57, ALogP 5.11, HBA 7, HBD 1, PSA 68, QED 0.45
Compound (SMILES): Cc1nc(C)c(CNc2cc(CCC#Cc3ccc4ccccc4n3)nc3ccnn23)s1
InChIKey: KNNKLVFZDJFIOF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. PDE10A2 was amplified from human fetal brain cDNA (Clontech, Mountain View, Calif.) using a forward primer corresponding to nucleotides 56-77 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716), containing a Kozak consensus sequence, and a reverse primer corresponding to nucleotides 2406-2413 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716). Amplification with Easy-A polymerase (Stratagene, La Jolla, Calif.) was 95Â° C. for 2 minutes followed by thirty three cycles of 95Â° C. for 40 seconds, 55Â° C. for 30 seconds, and 72Â° C. for 2 minutes 48 seconds. Final extension was 72Â° C. for 7 minutes. The PCR product was TA cloned into pcDNA3.2-TOPO (Invitrogen, Carlsbad, Calif.) according to standard protocol.
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 438.56, ALogP 4.95, HBA 7, HBD 1, PSA 68, QED 0.39
Compound (SMILES): Cc1nnc(CNc2c(F)c(OC[C@H]3C[C@@H]3c3ccccn3)nc3ccnn23)s1
InChIKey: UEVBPMMCTZPCRC-OLZOCXBDSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. PDE10A2 was amplified from human fetal brain cDNA (Clontech, Mountain View, Calif.) using a forward primer corresponding to nucleotides 56-77 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716), containing a Kozak consensus sequence, and a reverse primer corresponding to nucleotides 2406-2413 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716). Amplification with Easy-A polymerase (Stratagene, La Jolla, Calif.) was 95Â° C. for 2 minutes followed by thirty three cycles of 95Â° C. for 40 seconds, 55Â° C. for 30 seconds, and 72Â° C. for 2 minutes 48 seconds. Final extension was 72Â° C. for 7 minutes. The PCR product was TA cloned into pcDNA3.2-TOPO (Invitrogen, Carlsbad, Calif.) according to standard protocol.
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 411.47, ALogP 3.22, HBA 9, HBD 1, PSA 90.12, QED 0.5
Compound (SMILES): Cc1c(OC[C@H]2C[C@@H]2c2ccccn2)nc2ccnn2c1NCc1cnn(C)c1
InChIKey: QPOODTYGBPAMRF-SJORKVTESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. PDE10A2 was amplified from human fetal brain cDNA (Clontech, Mountain View, Calif.) using a forward primer corresponding to nucleotides 56-77 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716), containing a Kozak consensus sequence, and a reverse primer corresponding to nucleotides 2406-2413 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716). Amplification with Easy-A polymerase (Stratagene, La Jolla, Calif.) was 95Â° C. for 2 minutes followed by thirty three cycles of 95Â° C. for 40 seconds, 55Â° C. for 30 seconds, and 72Â° C. for 2 minutes 48 seconds. Final extension was 72Â° C. for 7 minutes. The PCR product was TA cloned into pcDNA3.2-TOPO (Invitrogen, Carlsbad, Calif.) according to standard protocol.
Measurement: Ki = 2.52 nM (pChEMBL 8.600000381469727)
Descriptors: MW 389.46, ALogP 2.96, HBA 8, HBD 1, PSA 82.16, QED 0.52
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]2COc2cc(Oc3ccc(C)nc3)n3nccc3n2)nc1
InChIKey: WRCXZERYYGHXNZ-AEFFLSMTSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. PDE10A2 was amplified from human fetal brain cDNA (Clontech, Mountain View, Calif.) using a forward primer corresponding to nucleotides 56-77 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716), containing a Kozak consensus sequence, and a reverse primer corresponding to nucleotides 2406-2413 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716). Amplification with Easy-A polymerase (Stratagene, La Jolla, Calif.) was 95Â° C. for 2 minutes followed by thirty three cycles of 95Â° C. for 40 seconds, 55Â° C. for 30 seconds, and 72Â° C. for 2 minutes 48 seconds. Final extension was 72Â° C. for 7 minutes. The PCR product was TA cloned into pcDNA3.2-TOPO (Invitrogen, Carlsbad, Calif.) according to standard protocol.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.44, ALogP 4.11, HBA 7, HBD 0, PSA 74.43, QED 0.5
Compound (SMILES): Cc1nc(C)c(CNc2cc(C(=O)NC[C@H]3C[C@@H]3c3ccc4ccccc4n3)nc3ccnn23)s1
InChIKey: NENPLIYVPALBEY-MOPGFXCFSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. PDE10A2 was amplified from human fetal brain cDNA (Clontech, Mountain View, Calif.) using a forward primer corresponding to nucleotides 56-77 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716), containing a Kozak consensus sequence, and a reverse primer corresponding to nucleotides 2406-2413 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716). Amplification with Easy-A polymerase (Stratagene, La Jolla, Calif.) was 95Â° C. for 2 minutes followed by thirty three cycles of 95Â° C. for 40 seconds, 55Â° C. for 30 seconds, and 72Â° C. for 2 minutes 48 seconds. Final extension was 72Â° C. for 7 minutes. The PCR product was TA cloned into pcDNA3.2-TOPO (Invitrogen, Carlsbad, Calif.) according to standard protocol.
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 483.6, ALogP 4.5, HBA 8, HBD 2, PSA 97.1, QED 0.35
Compound (SMILES): Cc1nc(C)c(CNc2cc(C(=O)NCCc3ccccn3)nc3ccnn23)s1
InChIKey: BYJGDPDGKGYNPY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. PDE10A2 was amplified from human fetal brain cDNA (Clontech, Mountain View, Calif.) using a forward primer corresponding to nucleotides 56-77 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716), containing a Kozak consensus sequence, and a reverse primer corresponding to nucleotides 2406-2413 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716). Amplification with Easy-A polymerase (Stratagene, La Jolla, Calif.) was 95Â° C. for 2 minutes followed by thirty three cycles of 95Â° C. for 40 seconds, 55Â° C. for 30 seconds, and 72Â° C. for 2 minutes 48 seconds. Final extension was 72Â° C. for 7 minutes. The PCR product was TA cloned into pcDNA3.2-TOPO (Invitrogen, Carlsbad, Calif.) according to standard protocol.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 407.5, ALogP 2.78, HBA 8, HBD 2, PSA 97.1, QED 0.49
Compound (SMILES): COc1ccc2c(c1)[C@]1(N=C(N)N(C)C1=O)c1cc(-c3cncnc3)ccc1O2
InChIKey: AWBMWDZEKXHQHX-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 387.4, ALogP 2.29, HBA 7, HBD 1, PSA 102.93, QED 0.72
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(C3=CCOCC3)ccc1Oc1ccc(-c3cccnc3F)cc12
InChIKey: LYJVRBNHSBJALN-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 456.48, ALogP 3.83, HBA 6, HBD 1, PSA 90.04, QED 0.59
Compound (SMILES): COc1ccc2c(c1)[C@]1(N=C(N)N(C)C1=O)c1cc(-c3ccc(C)cc3)cc(F)c1O2
InChIKey: XPSVCWWCFKBVGW-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 417.44, ALogP 3.95, HBA 5, HBD 1, PSA 77.15, QED 0.69
Compound (SMILES): CC#Cc1cncc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)c2cc(C4=CCOCC4)cc(F)c2O3)c1
InChIKey: LFHRVTJUXIOETI-LJAQVGFWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 494.53, ALogP 4.2, HBA 6, HBD 1, PSA 90.04, QED 0.54
Compound (SMILES): CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(N)N(C)C2=O)c2cc(C4=CCOCC4)cc(F)c2O3)c1
InChIKey: LFHRVTJUXIOETI-GDLZYMKVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 494.53, ALogP 4.2, HBA 6, HBD 1, PSA 90.04, QED 0.54
Compound (SMILES): Cc1ccc(-c2cc(F)c3c(c2)[C@]2(N=C(N)N(C)C2=O)c2cc(-c4cccc(Cl)c4)ccc2O3)cc1
InChIKey: HTKSVVHBDHDWCE-GDLZYMKVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 497.96, ALogP 6.26, HBA 4, HBD 1, PSA 67.92, QED 0.36
Compound (SMILES): Cc1ccc(-c2cc(F)c3c(c2)[C@@]2(N=C(N)N(C)C2=O)c2cc(-c4cccc(Cl)c4)ccc2O3)cc1
InChIKey: HTKSVVHBDHDWCE-LJAQVGFWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 497.96, ALogP 6.26, HBA 4, HBD 1, PSA 67.92, QED 0.36
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(Cl)c3)ccc1Oc1c(F)cc(C3=CCOCC3)cc12
InChIKey: KEMWQNNZCODMGI-MHZLTWQESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 489.93, ALogP 5.09, HBA 5, HBD 1, PSA 77.15, QED 0.54
Compound (SMILES): CN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccc(Cl)c3)ccc1Oc1c(F)cc(C3=CCOCC3)cc12
InChIKey: KEMWQNNZCODMGI-HHHXNRCGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 489.93, ALogP 5.09, HBA 5, HBD 1, PSA 77.15, QED 0.54
Compound (SMILES): CN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(-c3ccnc(F)c3)cc12
InChIKey: JCWKMXKBFBTZOR-AREMUKBSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 487.44, ALogP 4.36, HBA 6, HBD 1, PSA 93.7, QED 0.42
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(-c3ccnc(F)c3)cc12
InChIKey: JCWKMXKBFBTZOR-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 487.44, ALogP 4.36, HBA 6, HBD 1, PSA 93.7, QED 0.42
Compound (SMILES): CN1C(=O)C[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3=CCOCC3)cc12
InChIKey: FBDDEHMESDDCAC-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 471.49, ALogP 3.61, HBA 7, HBD 1, PSA 102.93, QED 0.57
Compound (SMILES): CN1C(=O)C[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3=CCCOC3)cc12
InChIKey: OERHKDMQZYJUOB-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.49, ALogP 3.61, HBA 7, HBD 1, PSA 102.93, QED 0.57
Compound (SMILES): CN1C(=O)C[C@@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3=CCOCC3)cc12
InChIKey: FBDDEHMESDDCAC-AREMUKBSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 471.49, ALogP 3.61, HBA 7, HBD 1, PSA 102.93, QED 0.57
Compound (SMILES): CN1C(=O)C[C@@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3=CCCOC3)cc12
InChIKey: OERHKDMQZYJUOB-AREMUKBSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 471.49, ALogP 3.61, HBA 7, HBD 1, PSA 102.93, QED 0.57
Compound (SMILES): CN1C(=O)C[C@@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccnc(F)c3)cc12
InChIKey: VHTKTKZPDQNTQN-AREMUKBSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 484.47, ALogP 4.01, HBA 7, HBD 1, PSA 106.59, QED 0.43
Compound (SMILES): CN1C(=O)C[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccnc(F)c3)cc12
InChIKey: VHTKTKZPDQNTQN-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 484.47, ALogP 4.01, HBA 7, HBD 1, PSA 106.59, QED 0.43
Compound (SMILES): CN1C(=O)CC2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2ccnc(F)c2)nc1F
InChIKey: OOXSJDJYRJXFDJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 502.46, ALogP 4.15, HBA 7, HBD 1, PSA 106.59, QED 0.41
Compound (SMILES): CN1C(=O)CC2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2=CCCOC2)nc1F
InChIKey: LICJLEMMLWALOW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 489.48, ALogP 3.75, HBA 7, HBD 1, PSA 102.93, QED 0.55
Compound (SMILES): CN1C(=O)C[C@@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c2cc(Cl)nc1F
InChIKey: DEPCYHWMXVFRSU-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 441.83, ALogP 3.6, HBA 6, HBD 1, PSA 93.7, QED 0.58
Compound (SMILES): CN1C(=O)C[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c2cc(Cl)nc1F
InChIKey: DEPCYHWMXVFRSU-NRFANRHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 441.83, ALogP 3.6, HBA 6, HBD 1, PSA 93.7, QED 0.58
Compound (SMILES): CN1C(=O)C[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2ccnc(F)c2)nc1F
InChIKey: OOXSJDJYRJXFDJ-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 502.46, ALogP 4.15, HBA 7, HBD 1, PSA 106.59, QED 0.41
Compound (SMILES): CN1C(=N)NC2(CC1=O)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3cccnc3F)cc12
InChIKey: IXOOHWPMALLLJD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 484.47, ALogP 4.22, HBA 6, HBD 2, PSA 104.09, QED 0.41
Compound (SMILES): CN1C(=O)C[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2=CCCOC2)nc1F
InChIKey: LICJLEMMLWALOW-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 489.48, ALogP 3.75, HBA 7, HBD 1, PSA 102.93, QED 0.55
Compound (SMILES): CN1C(=O)CC2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2cccnc2F)nc1F
InChIKey: UZEMHAMSUAYREA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 502.46, ALogP 4.15, HBA 7, HBD 1, PSA 106.59, QED 0.41
Compound (SMILES): CN1C(=O)C[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2=CC(C)(C)OCC2)nc1F
InChIKey: KBEYOWOIEWSHOJ-NDEPHWFRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 517.54, ALogP 4.53, HBA 7, HBD 1, PSA 102.93, QED 0.5
Compound (SMILES): CN1C(=O)C[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2=CCOC(C)(C)C2)nc1F
InChIKey: BLYFFBGBWQNOHK-NDEPHWFRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 517.54, ALogP 4.53, HBA 7, HBD 1, PSA 102.93, QED 0.5
Compound (SMILES): CN1C(=O)C[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2CCOC(C)(C)C2)nc1F
InChIKey: BMQGFQMPZPIYKV-HJLWYHJMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 519.55, ALogP 4.62, HBA 7, HBD 1, PSA 102.93, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C1(N=C(N)N(C)C1=O)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1O2
InChIKey: VSHXKBCSQWPQQM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET (fluorescence resonance energy transfer) Assay : The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2nM) is pre-incubated for one hour with inhibitors, typically in about luL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 463.88, ALogP 3.13, HBA 7, HBD 2, PSA 119.14, QED 0.62