lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1C[C@H](O)C[C@H]1C(=O)O
InChIKey: HKQWRPBPKJYWBK-XLIONFOSSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Inhibition Assay: Compounds of the invention were initially diluted to 10 mM in 100% DMSO (CALBIOCHEM) for storage and made into kinase buffer solution to create a compound concentration ranging from 1 uM and 10 uM. Serial dilutions of compounds of the invention were dispensed into a 96-well plate (GREINER BIOSCIENCES) at 6 uL each. Purified full-length human SYK, and KDR (CARNA BIOSCIENCES) were diluted in kinase buffer and added to the compound solutions and pre-incubated for 30 minutes at room temperature. Next, ATP (TEKNOVA) of Km (15 uM) and substrate solution (suggested manufacture substrates of PerkinElmer, for example, Ulight-TK peptide for SYK and Ulight-JAK1 for KDR (PERKINELMER)) was added (12 uL each) to the wells containing the compound solution and enzyme. The reaction mixture was incubated for 1 hour. Following the incubation, the stop solution made with EDTA, water, and Lance detection buffer (PERKINELMER) was added (12 uL each) to stop phosphorylation.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 495.97, ALogP 3.19, HBA 9, HBD 3, PSA 121.33, QED 0.37
Compound (SMILES): COC[C@@H]1C[C@@H](O)CN1Cc1cn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)nc1C
InChIKey: HJHMQIMVSSZTML-VQTJNVASSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Inhibition Assay: Compounds of the invention were initially diluted to 10 mM in 100% DMSO (CALBIOCHEM) for storage and made into kinase buffer solution to create a compound concentration ranging from 1 uM and 10 uM. Serial dilutions of compounds of the invention were dispensed into a 96-well plate (GREINER BIOSCIENCES) at 6 uL each. Purified full-length human SYK, and KDR (CARNA BIOSCIENCES) were diluted in kinase buffer and added to the compound solutions and pre-incubated for 30 minutes at room temperature. Next, ATP (TEKNOVA) of Km (15 uM) and substrate solution (suggested manufacture substrates of PerkinElmer, for example, Ulight-TK peptide for SYK and Ulight-JAK1 for KDR (PERKINELMER)) was added (12 uL each) to the wells containing the compound solution and enzyme. The reaction mixture was incubated for 1 hour. Following the incubation, the stop solution made with EDTA, water, and Lance detection buffer (PERKINELMER) was added (12 uL each) to stop phosphorylation.
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 496.02, ALogP 3.75, HBA 9, HBD 2, PSA 93.26, QED 0.4
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CCN1CC[C@@H](O)C1
InChIKey: DNYADMLAYDQAON-LJQANCHMSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Inhibition Assay: Compounds of the invention were initially diluted to 10 mM in 100% DMSO (CALBIOCHEM) for storage and made into kinase buffer solution to create a compound concentration ranging from 1 uM and 10 uM. Serial dilutions of compounds of the invention were dispensed into a 96-well plate (GREINER BIOSCIENCES) at 6 uL each. Purified full-length human SYK, and KDR (CARNA BIOSCIENCES) were diluted in kinase buffer and added to the compound solutions and pre-incubated for 30 minutes at room temperature. Next, ATP (TEKNOVA) of Km (15 uM) and substrate solution (suggested manufacture substrates of PerkinElmer, for example, Ulight-TK peptide for SYK and Ulight-JAK1 for KDR (PERKINELMER)) was added (12 uL each) to the wells containing the compound solution and enzyme. The reaction mixture was incubated for 1 hour. Following the incubation, the stop solution made with EDTA, water, and Lance detection buffer (PERKINELMER) was added (12 uL each) to stop phosphorylation.
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 465.99, ALogP 3.78, HBA 8, HBD 2, PSA 84.03, QED 0.45
Compound (SMILES): CO[C@@H]1CN(Cc2cn(-c3ccnc(Nc4ccc5c(c4)c(Cl)c(C)n5C)n3)nc2C)C[C@@H]1O
InChIKey: SRTUGXIMQMBQQX-LEWJYISDSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Inhibition Assay: Compounds of the invention were initially diluted to 10 mM in 100% DMSO (CALBIOCHEM) for storage and made into kinase buffer solution to create a compound concentration ranging from 1 uM and 10 uM. Serial dilutions of compounds of the invention were dispensed into a 96-well plate (GREINER BIOSCIENCES) at 6 uL each. Purified full-length human SYK, and KDR (CARNA BIOSCIENCES) were diluted in kinase buffer and added to the compound solutions and pre-incubated for 30 minutes at room temperature. Next, ATP (TEKNOVA) of Km (15 uM) and substrate solution (suggested manufacture substrates of PerkinElmer, for example, Ulight-TK peptide for SYK and Ulight-JAK1 for KDR (PERKINELMER)) was added (12 uL each) to the wells containing the compound solution and enzyme. The reaction mixture was incubated for 1 hour. Following the incubation, the stop solution made with EDTA, water, and Lance detection buffer (PERKINELMER) was added (12 uL each) to stop phosphorylation.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 481.99, ALogP 3.36, HBA 9, HBD 2, PSA 93.26, QED 0.44
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1C[C@H](O)C[C@H]1C
InChIKey: GCGAGXWTXGPHLP-AUUYWEPGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Inhibition Assay: Compounds of the invention were initially diluted to 10 mM in 100% DMSO (CALBIOCHEM) for storage and made into kinase buffer solution to create a compound concentration ranging from 1 uM and 10 uM. Serial dilutions of compounds of the invention were dispensed into a 96-well plate (GREINER BIOSCIENCES) at 6 uL each. Purified full-length human SYK, and KDR (CARNA BIOSCIENCES) were diluted in kinase buffer and added to the compound solutions and pre-incubated for 30 minutes at room temperature. Next, ATP (TEKNOVA) of Km (15 uM) and substrate solution (suggested manufacture substrates of PerkinElmer, for example, Ulight-TK peptide for SYK and Ulight-JAK1 for KDR (PERKINELMER)) was added (12 uL each) to the wells containing the compound solution and enzyme. The reaction mixture was incubated for 1 hour. Following the incubation, the stop solution made with EDTA, water, and Lance detection buffer (PERKINELMER) was added (12 uL each) to stop phosphorylation.
Measurement: IC50 = 4272 nM (pChEMBL 5.369999885559082)
Descriptors: MW 465.99, ALogP 4.12, HBA 8, HBD 2, PSA 84.03, QED 0.46
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(S(C)(=O)=O)nn4C)n2)cc1CN1C[C@@H](O)[C@@H](O)C1
InChIKey: HXCYFHWOPRZEBU-KDURUIRLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Inhibition Assay: Compounds of the invention were initially diluted to 10 mM in 100% DMSO (CALBIOCHEM) for storage and made into kinase buffer solution to create a compound concentration ranging from 1 uM and 10 uM. Serial dilutions of compounds of the invention were dispensed into a 96-well plate (GREINER BIOSCIENCES) at 6 uL each. Purified full-length human SYK, and KDR (CARNA BIOSCIENCES) were diluted in kinase buffer and added to the compound solutions and pre-incubated for 30 minutes at room temperature. Next, ATP (TEKNOVA) of Km (15 uM) and substrate solution (suggested manufacture substrates of PerkinElmer, for example, Ulight-TK peptide for SYK and Ulight-JAK1 for KDR (PERKINELMER)) was added (12 uL each) to the wells containing the compound solution and enzyme. The reaction mixture was incubated for 1 hour. Following the incubation, the stop solution made with EDTA, water, and Lance detection buffer (PERKINELMER) was added (12 uL each) to stop phosphorylation.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 498.57, ALogP 0.54, HBA 12, HBD 3, PSA 151.29, QED 0.34
Compound (SMILES): CCCn1c(C)c(Cl)c2cc(Nc3nccc(-n4cc(CN5CC(O)C5)c(C)n4)n3)ccc21
InChIKey: SDBGQUQLHJSYJN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Inhibition Assay: Compounds of the invention were initially diluted to 10 mM in 100% DMSO (CALBIOCHEM) for storage and made into kinase buffer solution to create a compound concentration ranging from 1 uM and 10 uM. Serial dilutions of compounds of the invention were dispensed into a 96-well plate (GREINER BIOSCIENCES) at 6 uL each. Purified full-length human SYK, and KDR (CARNA BIOSCIENCES) were diluted in kinase buffer and added to the compound solutions and pre-incubated for 30 minutes at room temperature. Next, ATP (TEKNOVA) of Km (15 uM) and substrate solution (suggested manufacture substrates of PerkinElmer, for example, Ulight-TK peptide for SYK and Ulight-JAK1 for KDR (PERKINELMER)) was added (12 uL each) to the wells containing the compound solution and enzyme. The reaction mixture was incubated for 1 hour. Following the incubation, the stop solution made with EDTA, water, and Lance detection buffer (PERKINELMER) was added (12 uL each) to stop phosphorylation.
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 465.99, ALogP 4.22, HBA 8, HBD 2, PSA 84.03, QED 0.42
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)s2)cc1F
InChIKey: PKQASKYTZQOSRJ-YEOLMYPVSA-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 is 6.0 with HClAssay 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 mM 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 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 394.48, ALogP 3.12, HBA 5, HBD 2, PSA 88.71, QED 0.82
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)s2)cc1
InChIKey: YEWAFSVOTWRMHX-QOIOWGMHSA-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 is 6.0 with HClAssay 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 mM 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 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 429.57, ALogP 2.51, HBA 6, HBD 2, PSA 99.06, QED 0.74
Compound (SMILES): CN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)s3)cc21
InChIKey: LCUDGBQZSGOJQH-GEYWLOKFSA-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 is 6.0 with HClAssay 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 mM 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 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 420.54, ALogP 2.63, HBA 5, HBD 2, PSA 85.23, QED 0.78
Compound (SMILES): CN1C(=O)C(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)s3)cc21
InChIKey: GHRQOZDVZXQXNU-YYQBIWNASA-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 is 6.0 with HClAssay 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 mM 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 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 434.52, ALogP 2.27, HBA 6, HBD 2, PSA 102.3, QED 0.7
Compound (SMILES): CN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)o3)cc21
InChIKey: COMYBTSVTZPJEO-GEYWLOKFSA-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 is 6.0 with HClAssay 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 mM 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 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: Ki = 176.5 nM (pChEMBL 6.75)
Descriptors: MW 404.47, ALogP 2.16, HBA 5, HBD 2, PSA 98.37, QED 0.8
Compound (SMILES): N#CC(Cc1cc2cc(Br)ccc2o1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIKey: XELBXEASMLFXQL-MPFQSFCLSA-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 is 6.0 with HClAssay 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 mM 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 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: Ki = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 388.27, ALogP 2.89, HBA 4, HBD 2, PSA 78.06, QED 0.84
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CC(C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3c2)cc1F
InChIKey: NPAACGXBNISYFE-BCRPEVRGSA-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 is 6.0 with HClAssay 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 mM 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 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: Ki = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 428.47, ALogP 3.8, HBA 5, HBD 2, PSA 101.85, QED 0.64
Compound (SMILES): CN1C(=O)Cc2ccc(-c3ccc4oc(CC(C#N)NC(=O)[C@H]5N[C@@H]6CC[C@H]5C6)cc4c3)cc21
InChIKey: BSKPTJIGROLSFG-IQECEXMCSA-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 is 6.0 with HClAssay 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 mM 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 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: Ki = 103.6 nM (pChEMBL 6.989999771118164)
Descriptors: MW 454.53, ALogP 3.31, HBA 5, HBD 2, PSA 98.37, QED 0.62
Compound (SMILES): N#CC(Cc1cc2cc(-c3ccccc3)ccc2o1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIKey: DGHQPWFGYWWZMR-GKUGZCSRSA-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 is 6.0 with HClAssay 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 mM 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 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 385.47, ALogP 3.79, HBA 4, HBD 2, PSA 78.06, QED 0.7
Compound (SMILES): N#CC(Cc1cc2cc(Br)ccc2s1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIKey: ZCMWNWMBXFQJOK-MPFQSFCLSA-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 is 6.0 with HClAssay 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 mM 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 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 404.33, ALogP 3.36, HBA 4, HBD 2, PSA 64.92, QED 0.82
Compound (SMILES): N#CC(Cc1cc2cc(-c3ccccc3)ccc2s1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIKey: XHIHMNRULDIWFR-GKUGZCSRSA-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 is 6.0 with HClAssay 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 mM 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 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: Ki = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 401.54, ALogP 4.26, HBA 4, HBD 2, PSA 64.92, QED 0.67
Compound (SMILES): CN1C(=O)Cc2ccc(-c3cnc(CC(C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)s3)cc21
InChIKey: STMRZFZITLOXOD-DAGLJCOKSA-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 is 6.0 with HClAssay 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 mM 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 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 421.53, ALogP 2.02, HBA 6, HBD 2, PSA 98.12, QED 0.77
Compound (SMILES): CN1C(=O)Cc2ccc(-c3csc(CC(C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c3F)cc21
InChIKey: XFADBMAHLDAHBC-AUNCGFEGSA-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 is 6.0 with HClAssay 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 mM 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 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: Ki = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 438.53, ALogP 2.76, HBA 5, HBD 2, PSA 85.23, QED 0.75
Compound (SMILES): CC(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)s2)s1
InChIKey: JZAUVZHRNFQAMR-LJPSSGMGSA-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 is 6.0 with HClAssay 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 mM 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 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 399.54, ALogP 3.37, HBA 6, HBD 2, PSA 81.99, QED 0.73
Compound (SMILES): CN1C(=O)Cc2ccc(-c3csc(CC(C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c3)cc21
InChIKey: PAWBJUGGKOQWEL-JJOTWVSXSA-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 is 6.0 with HClAssay 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 mM 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 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: Ki = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 420.54, ALogP 2.63, HBA 5, HBD 2, PSA 85.23, QED 0.78
Compound (SMILES): CCn1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)s2)cn1
InChIKey: HRIIAEYXVPQUHS-OGIUKLMXSA-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 is 6.0 with HClAssay 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 mM 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 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 369.49, ALogP 2.32, HBA 6, HBD 2, PSA 82.74, QED 0.82
Compound (SMILES): N#C[C@H](Cc1ccc(-c2ccc3c(c2)NC(=O)C3)s1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIKey: QWWBBGPYJAFBMA-YJXLLHPSSA-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 is 6.0 with HClAssay 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 mM 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 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 406.51, ALogP 2.6, HBA 5, HBD 3, PSA 94.02, QED 0.71
Compound (SMILES): N#C[C@H](Cc1ccc(-c2cnn(CC3CCOCC3)c2)s1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIKey: DEHMWSJVEVFYAC-ZBPHCFQXSA-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 is 6.0 with HClAssay 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 mM 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 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 439.59, ALogP 2.73, HBA 7, HBD 2, PSA 91.97, QED 0.69
Compound (SMILES): N#C[C@H](Cc1ccc(-c2ccc3c(c2)COC3=O)s1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIKey: AVYFSLAYOTWLGT-YEOLMYPVSA-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 is 6.0 with HClAssay 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 mM 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 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 407.5, ALogP 2.78, HBA 6, HBD 2, PSA 91.22, QED 0.74
Compound (SMILES): CN1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)s2)CC1
InChIKey: SMLAWJQGHOCCLG-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 is 6.0 with HClAssay 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 mM 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 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 372.54, ALogP 2.25, HBA 5, HBD 2, PSA 68.16, QED 0.83
Compound (SMILES): CN1C(=O)Cc2ccc(-c3sc(CC(C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3Br)cc21
InChIKey: NHWKJXGSSIPUIY-ZVRQAHGESA-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 is 6.0 with HClAssay 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 mM 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 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 517.42, ALogP 3.53, HBA 5, HBD 2, PSA 85.23, QED 0.64
Compound (SMILES): CN1C(=O)Cc2ccc(-c3cc(F)c(CC(C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)s3)cc21
InChIKey: JWPYROQDNOTOGO-AUNCGFEGSA-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 is 6.0 with HClAssay 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 mM 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 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 438.53, ALogP 2.76, HBA 5, HBD 2, PSA 85.23, QED 0.75
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)s3)cc2)CC1
InChIKey: KTVUUDSQXGTMCQ-VKDGWMQASA-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 is 6.0 with HClAssay 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 mM 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 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 513.69, ALogP 2.04, HBA 7, HBD 2, PSA 105.54, QED 0.59
Compound (SMILES): CC1(C)OC(=O)c2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)s3)ccc21
InChIKey: PIMXMNDRQCKRCD-YJXLLHPSSA-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 is 6.0 with HClAssay 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 mM 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 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: Ki = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 435.55, ALogP 3.51, HBA 6, HBD 2, PSA 91.22, QED 0.7
Compound (SMILES): CC1(C)OC(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)s3)cc21
InChIKey: GTXFWAOVSNTSMH-YJXLLHPSSA-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 is 6.0 with HClAssay 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 mM 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 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.55, ALogP 3.51, HBA 6, HBD 2, PSA 91.22, QED 0.7
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)s2)c1
InChIKey: IMBTWQZGEZDVOU-QOIOWGMHSA-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 is 6.0 with HClAssay 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 mM 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 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM).
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 429.57, ALogP 2.51, HBA 6, HBD 2, PSA 99.06, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2c([nH]1)COCC2
InChIKey: WRFZEXFQXRSMJJ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 426.52, ALogP 4.35, HBA 4, HBD 1, PSA 82.01, QED 0.68
Compound (SMILES): CC(=O)N1CCc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)c(C)cc3C)[nH]c2C1
InChIKey: KCVMHZNVYMTXCY-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 481.6, ALogP 4.49, HBA 4, HBD 1, PSA 93.09, QED 0.6
Compound (SMILES): Cc1cc(C)c(-c2nc3c([nH]2)CCNC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: GTPWMDPLMWDTNW-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 439.56, ALogP 4.23, HBA 4, HBD 2, PSA 84.81, QED 0.64
Compound (SMILES): CC(=O)N1CCc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)ccc3C)[nH]c2C1
InChIKey: JLDYGPNKPMCWNY-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 467.57, ALogP 4.18, HBA 4, HBD 1, PSA 93.09, QED 0.63