lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1cn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)nn1
InChIKey: QQXYJESRPPCGFU-RCJHGTSTSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 378.44, ALogP 1.16, HBA 7, HBD 2, PSA 112.7, QED 0.73
Compound (SMILES): CC(C)Oc1ccc(-c2cn(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)nn2)cc1
InChIKey: SJRVYYZVYCYBCX-MSZDEVHKSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 470.58, ALogP 3.41, HBA 7, HBD 2, PSA 104.86, QED 0.52
Compound (SMILES): COc1ncc(-c2cn(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)nn2)cn1
InChIKey: RBRLAMQINSERHU-DKXUYOFUSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 444.5, ALogP 1.42, HBA 9, HBD 2, PSA 130.64, QED 0.56
Compound (SMILES): N#C[C@H](Cc1ccc(-n2cc(-c3ccc4[nH]ccc4c3)nn2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIKey: PQMSHKYQEZVIHR-PDFGSZSQSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 451.53, ALogP 3.11, HBA 6, HBD 3, PSA 111.42, QED 0.42
Compound (SMILES): N#C[C@H](Cc1ccc(-n2cc(-c3ccncc3)nn2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIKey: HRKFNCUUCATSJV-WEMPKCCASA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 413.49, ALogP 2.02, HBA 7, HBD 2, PSA 108.52, QED 0.64
Compound (SMILES): CCc1nc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)no1
InChIKey: NYIFUPCPKNDWSZ-DFGXFYAUSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 365.44, ALogP 1.99, HBA 6, HBD 2, PSA 103.84, QED 0.81
Compound (SMILES): COCc1nc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)no1
InChIKey: ALZDMNKMNBSVNA-DFGXFYAUSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 381.44, ALogP 1.57, HBA 7, HBD 2, PSA 113.07, QED 0.75
Compound (SMILES): Cc1n[nH]c2ccc(-c3cn(-c4ccc(C[C@@H](C#N)NC(=O)[C@H]5N[C@@H]6CC[C@H]5C6)cc4)nn3)cc12
InChIKey: KAUIGWKBDIPQAI-ZDQHKECQSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 466.55, ALogP 2.81, HBA 7, HBD 3, PSA 124.31, QED 0.4
Compound (SMILES): Cn1ccc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)ccc21
InChIKey: MACZUNVGPMDQPB-KHUIQGCPSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 398.51, ALogP 3.54, HBA 4, HBD 2, PSA 69.85, QED 0.69
Compound (SMILES): CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)ccc2C1=O
InChIKey: OPAUEZURZALIRI-SQMWVJLWSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.51, ALogP 2.63, HBA 4, HBD 2, PSA 85.23, QED 0.79
Compound (SMILES): CN1C(=O)C(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)cc21
InChIKey: MXCXKXBYNYVRHA-WEMPKCCASA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.49, ALogP 2.2, HBA 5, HBD 2, PSA 102.3, QED 0.71
Compound (SMILES): N#C[C@H](Cc1ccc(-c2ccc3oc(=O)[nH]c3c2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIKey: NTDXMCJOVOLQHV-NYUBLWNDSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.45, ALogP 2.48, HBA 5, HBD 3, PSA 110.92, QED 0.61
Compound (SMILES): COCCN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)cc21
InChIKey: TZZUEQRCYWEUTO-LNEBKTTKSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 458.56, ALogP 2.58, HBA 5, HBD 2, PSA 94.46, QED 0.63
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)ccc1C#N
InChIKey: GRVOGCSGQQMQLZ-SQMWVJLWSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 448.55, ALogP 2.32, HBA 6, HBD 2, PSA 122.85, QED 0.7
Compound (SMILES): CN1C(=O)Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)ccc21
InChIKey: QJAPUFXXRAYKIV-UQWVPHONSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.51, ALogP 2.56, HBA 4, HBD 2, PSA 85.23, QED 0.79
Compound (SMILES): N#C[C@H](Cc1ccc(-c2ccc3c(c2)NC(=O)C3)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIKey: CWMHZGKYRHNDRJ-SRYPRDQNSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.48, ALogP 2.54, HBA 4, HBD 3, PSA 94.02, QED 0.72
Compound (SMILES): CC(C)N1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)cc21
InChIKey: NHLWCGGOMCOSOK-LNEBKTTKSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 442.56, ALogP 3.34, HBA 4, HBD 2, PSA 85.23, QED 0.72
Compound (SMILES): CC(=O)N1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)cc21
InChIKey: LXVLPCSCBFESBW-MTQWNXOMSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.52, ALogP 2.48, HBA 5, HBD 2, PSA 102.3, QED 0.74
Compound (SMILES): CCN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)cc21
InChIKey: DEWRDGXGDPDGAX-MTQWNXOMSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 428.54, ALogP 2.95, HBA 4, HBD 2, PSA 85.23, QED 0.74
Compound (SMILES): COCCCN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)cc21
InChIKey: FMTQWCIBQDNGGD-LAOBSVPGSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 472.59, ALogP 2.97, HBA 5, HBD 2, PSA 94.46, QED 0.55
Compound (SMILES): CN1C(=O)Cc2c(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)cccc21
InChIKey: RBWALDAYWHXKHV-YDLHNXBPSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 414.51, ALogP 2.56, HBA 4, HBD 2, PSA 85.23, QED 0.79
Compound (SMILES): Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)cc21
InChIKey: NPILXGMBXWBKQW-WEMPKCCASA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 416.48, ALogP 2.49, HBA 6, HBD 2, PSA 100.06, QED 0.67
Compound (SMILES): CN1C(=O)C(C)(O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)cc21
InChIKey: KRMCABNMSJTYBA-IBDJNKTASA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 444.54, ALogP 2.23, HBA 5, HBD 3, PSA 105.46, QED 0.66
Compound (SMILES): CN1C(=O)C(C)(C)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)cc21
InChIKey: XFUACXJRQGHGIS-XARGGIHNSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 442.56, ALogP 3.3, HBA 4, HBD 2, PSA 85.23, QED 0.74
Compound (SMILES): N#C[C@H](Cc1ccc(-c2ccc3c(c2)S(=O)(=O)NC3)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIKey: HCKNQYOWAVRZMN-UFGBVDADSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 436.54, ALogP 1.84, HBA 5, HBD 3, PSA 111.09, QED 0.66
Compound (SMILES): N#C[C@H](Cc1ccc(-c2cccc3c2CC(=O)N3)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIKey: LKSVVNGRFRREFT-FXKZBUDASA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 400.48, ALogP 2.54, HBA 4, HBD 3, PSA 94.02, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4C[C@@H]3[C@@H](O)C4)cc2)cc1F
InChIKey: XZWPTHRWDICZKP-GVMRPCBKSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 404.45, ALogP 2.03, HBA 5, HBD 3, PSA 108.94, QED 0.71
Compound (SMILES): COC1(C)C(=O)N(C)c2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)ccc21
InChIKey: VOMLKWFKYGKCKW-HOVUYQQHSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 458.56, ALogP 2.88, HBA 5, HBD 2, PSA 94.46, QED 0.69
Compound (SMILES): CN1Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)cc2C1=O
InChIKey: ZUPGIPFTJIFTKP-SQMWVJLWSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 414.51, ALogP 2.63, HBA 4, HBD 2, PSA 85.23, QED 0.79
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cc1F
InChIKey: FTVPZFLARXLYEY-RYTRXMBJSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition Assay: The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH 6.0 with HCl. Assay Conditions: The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 min at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 min. Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 388.45, ALogP 3.06, HBA 4, HBD 2, PSA 88.71, QED 0.82
Compound (SMILES): C=C1C[C@@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O1
InChIKey: BWTYDYXRZXMZEZ-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhitbition Assay: 48.5 .mu.L of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=.epsilon.-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Costar), and after addition of 0.5 .mu.l of the test compound (dissolved in N,N'-dimethyl formaldehyde) and 1 .mu.l of Recombinant human BACE1(R&D Systems), the reaction mixture was incubated at 30.degree. C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE1 were adjusted to 18 nmol/L and 7.4 nmol/L, respectively, and the reaction was performed in sodium acetate buffer (50 mmol/L sodium acetate, pH 5.0, 0.008% Triton X-100).After the incubation for reaction, 50 .mu.l of 8.0 .mu.g/ml Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer.
Measurement: IC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 365.37, ALogP 2.81, HBA 6, HBD 2, PSA 113.39, QED 0.87
Compound (SMILES): C=C1C[C@@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)O1
InChIKey: CTSURZBMQUHOLJ-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhitbition Assay: 48.5 .mu.L of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=.epsilon.-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Costar), and after addition of 0.5 .mu.l of the test compound (dissolved in N,N'-dimethyl formaldehyde) and 1 .mu.l of Recombinant human BACE1(R&D Systems), the reaction mixture was incubated at 30.degree. C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE1 were adjusted to 18 nmol/L and 7.4 nmol/L, respectively, and the reaction was performed in sodium acetate buffer (50 mmol/L sodium acetate, pH 5.0, 0.008% Triton X-100).After the incubation for reaction, 50 .mu.l of 8.0 .mu.g/ml Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 374.8, ALogP 3.59, HBA 5, HBD 2, PSA 89.6, QED 0.86
Compound (SMILES): C=C1C[C@@](C)(c2cc(NC(=O)c3cnc(OC)cn3)ccc2F)N=C(N)O1
InChIKey: FSVBVNNRXBHMBO-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhitbition Assay: 48.5 .mu.L of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=.epsilon.-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Costar), and after addition of 0.5 .mu.l of the test compound (dissolved in N,N'-dimethyl formaldehyde) and 1 .mu.l of Recombinant human BACE1(R&D Systems), the reaction mixture was incubated at 30.degree. C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE1 were adjusted to 18 nmol/L and 7.4 nmol/L, respectively, and the reaction was performed in sodium acetate buffer (50 mmol/L sodium acetate, pH 5.0, 0.008% Triton X-100).After the incubation for reaction, 50 .mu.l of 8.0 .mu.g/ml Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer.
Measurement: IC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.37, ALogP 2.34, HBA 7, HBD 2, PSA 111.72, QED 0.85
Compound (SMILES): C=C1C[C@@](C)(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)O1
InChIKey: GENVKVISQDWGTR-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhitbition Assay: 48.5 .mu.L of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=.epsilon.-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Costar), and after addition of 0.5 .mu.l of the test compound (dissolved in N,N'-dimethyl formaldehyde) and 1 .mu.l of Recombinant human BACE1(R&D Systems), the reaction mixture was incubated at 30.degree. C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE1 were adjusted to 18 nmol/L and 7.4 nmol/L, respectively, and the reaction was performed in sodium acetate buffer (50 mmol/L sodium acetate, pH 5.0, 0.008% Triton X-100).After the incubation for reaction, 50 .mu.l of 8.0 .mu.g/ml Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer.
Measurement: IC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.25, ALogP 4.24, HBA 5, HBD 2, PSA 89.6, QED 0.79
Compound (SMILES): C=C1C[C@@](C)(c2cc(NC(=O)c3ncc(F)cc3F)ccc2F)N=C(N)O1
InChIKey: CLYZHKIRTRUBDR-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhitbition Assay: 48.5 .mu.L of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=.epsilon.-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Costar), and after addition of 0.5 .mu.l of the test compound (dissolved in N,N'-dimethyl formaldehyde) and 1 .mu.l of Recombinant human BACE1(R&D Systems), the reaction mixture was incubated at 30.degree. C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE1 were adjusted to 18 nmol/L and 7.4 nmol/L, respectively, and the reaction was performed in sodium acetate buffer (50 mmol/L sodium acetate, pH 5.0, 0.008% Triton X-100).After the incubation for reaction, 50 .mu.l of 8.0 .mu.g/ml Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer.
Measurement: IC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.34, ALogP 3.22, HBA 5, HBD 2, PSA 89.6, QED 0.86
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2Cl)CCOC(N)=N1
InChIKey: JJPUCMHOFYLOJR-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhitbition Assay: 48.5 .mu.L of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=.epsilon.-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Costar), and after addition of 0.5 .mu.l of the test compound (dissolved in N,N'-dimethyl formaldehyde) and 1 .mu.l of Recombinant human BACE1(R&D Systems), the reaction mixture was incubated at 30.degree. C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE1 were adjusted to 18 nmol/L and 7.4 nmol/L, respectively, and the reaction was performed in sodium acetate buffer (50 mmol/L sodium acetate, pH 5.0, 0.008% Triton X-100).After the incubation for reaction, 50 .mu.l of 8.0 .mu.g/ml Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer.
Measurement: IC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.81, ALogP 2.81, HBA 6, HBD 2, PSA 113.39, QED 0.86
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CCOC(N)=N3)c2)cn1
InChIKey: RSGRPJAQVUZAJL-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 359.36, ALogP 1.83, HBA 7, HBD 2, PSA 111.72, QED 0.86
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(F)cc3F)ccc2F)CCOC(N)=N1
InChIKey: IZBCKNKHQQAHJO-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhitbition Assay: 48.5 .mu.L of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=.epsilon.-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Costar), and after addition of 0.5 .mu.l of the test compound (dissolved in N,N'-dimethyl formaldehyde) and 1 .mu.l of Recombinant human BACE1(R&D Systems), the reaction mixture was incubated at 30.degree. C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE1 were adjusted to 18 nmol/L and 7.4 nmol/L, respectively, and the reaction was performed in sodium acetate buffer (50 mmol/L sodium acetate, pH 5.0, 0.008% Triton X-100).After the incubation for reaction, 50 .mu.l of 8.0 .mu.g/ml Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer.
Measurement: IC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.33, ALogP 2.7, HBA 5, HBD 2, PSA 89.6, QED 0.88
Compound (SMILES): CC1=C[C@@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O1
InChIKey: LLUIVDBCIQNSNG-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhitbition Assay: 48.5 .mu.L of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=.epsilon.-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Costar), and after addition of 0.5 .mu.l of the test compound (dissolved in N,N'-dimethyl formaldehyde) and 1 .mu.l of Recombinant human BACE1(R&D Systems), the reaction mixture was incubated at 30.degree. C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE1 were adjusted to 18 nmol/L and 7.4 nmol/L, respectively, and the reaction was performed in sodium acetate buffer (50 mmol/L sodium acetate, pH 5.0, 0.008% Triton X-100).After the incubation for reaction, 50 .mu.l of 8.0 .mu.g/ml Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer.
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 365.37, ALogP 2.81, HBA 6, HBD 2, PSA 113.39, QED 0.87