lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](Cn1cc(C#N)c2ccccc21)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl
InChIKey: KLTYQAJNDLZNSD-AWEZNQCLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 437.35, ALogP 4.16, HBA 5, HBD 2, PSA 100.91, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c(F)c2)c(=O)n1-c1ccccc1.Cl
InChIKey: OJYDTTFFDHJUIB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 1000 uM of ATP addition measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 537.55, ALogP 5.33, HBA 7, HBD 2, PSA 106.73, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3nc(NC(=O)C4CC4)cn3c2)c(F)c1)c1cccn(-c2ccccc2)c1=O
InChIKey: VKRRGKOVGYHCBL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 1000 uM of ATP addition measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 523.52, ALogP 5.02, HBA 7, HBD 2, PSA 106.73, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c(F)c2)c(=O)n1-c1ccccc1
InChIKey: UUDQJODJTHYBOX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 1000 uM of ATP addition measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 538.54, ALogP 4.72, HBA 8, HBD 2, PSA 119.62, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c(F)c1)c1cccn(-c2ccccc2)c1=O
InChIKey: GVVAOKGDOGVPSI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 1000 uM of ATP addition measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 524.51, ALogP 4.41, HBA 8, HBD 2, PSA 119.62, QED 0.33
Compound (SMILES): Cc1ccn(-c2ccccc2)c(=O)c1C(=O)Nc1ccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c(F)c1
InChIKey: GLHCZNFHZBSVML-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 1000 uM of ATP addition measured after 20 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.54, ALogP 4.72, HBA 8, HBD 2, PSA 119.62, QED 0.31
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c(F)c2)c(=O)n1-c1ccccc1
InChIKey: JFRXDVGOZQPQTN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 1000 uM of ATP addition measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 527.52, ALogP 3.75, HBA 9, HBD 2, PSA 124.55, QED 0.33
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)cc2)c(=O)n1-c1ccccc1
InChIKey: KMSULJIFXXDZAE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 1000 uM of ATP addition measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 509.53, ALogP 3.61, HBA 9, HBD 2, PSA 124.55, QED 0.35
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC2CCCCC2)n1
InChIKey: ZQOUBHKEPWWNKQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 516.67, ALogP 3.71, HBA 8, HBD 3, PSA 125.55, QED 0.41
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NCC2CCNCC2)n1
InChIKey: CSTHTXUPJYUFSY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 531.68, ALogP 2.37, HBA 9, HBD 4, PSA 137.58, QED 0.32
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC[C@@H]2CCCNC2)n1
InChIKey: JGSVNIPAOGOWTI-LJQANCHMSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 531.68, ALogP 2.37, HBA 9, HBD 4, PSA 137.58, QED 0.32
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC2CCNCC2)n1
InChIKey: GSYCGAZRNZUCGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 517.66, ALogP 2.13, HBA 9, HBD 4, PSA 137.58, QED 0.35
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@@H]2CCNC2)n1
InChIKey: PUVADVGBMMQLRI-GOSISDBHSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 503.63, ALogP 1.74, HBA 9, HBD 4, PSA 137.58, QED 0.36
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CCNC2)n1
InChIKey: PUVADVGBMMQLRI-SFHVURJKSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 503.63, ALogP 1.74, HBA 9, HBD 4, PSA 137.58, QED 0.36
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC2CCOCC2)n1
InChIKey: PGCRMYCYVMGKSR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 518.64, ALogP 2.55, HBA 9, HBD 3, PSA 134.78, QED 0.41
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N2CCOCC2)n1
InChIKey: HYJQBVXSXMOCKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 504.61, ALogP 1.8, HBA 9, HBD 2, PSA 125.99, QED 0.49
Compound (SMILES): CCCCNc1ncc(C(=O)NC2CCCCC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: SYMFPMGEVCPXSZ-QAQDUYKDSA-N
Target: Growth arrest-specific protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14393
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 389.54, ALogP 3.47, HBA 6, HBD 4, PSA 99.17, QED 0.51
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: FDBSFRHJILHTNZ-JCNLHEQBSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 21075 nM (pChEMBL 4.679999828338623)
Descriptors: MW 451.49, ALogP 4.68, HBA 6, HBD 4, PSA 99.17, QED 0.44
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(OC)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: VDZKYCXBCMIQDA-JCNLHEQBSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 413.52, ALogP 3.66, HBA 7, HBD 4, PSA 108.4, QED 0.46
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccccc2OC)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: OPZZIKZUGSMEPY-WKILWMFISA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 413.52, ALogP 3.66, HBA 7, HBD 4, PSA 108.4, QED 0.46
Compound (SMILES): CCCCNc1ncc(C(=O)NCc2ccc(-n3ccnc3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: NPVXOWLPOFYACO-XUTJKUGGSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 463.59, ALogP 3.52, HBA 8, HBD 4, PSA 116.99, QED 0.34
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCCC[n+]2cccc3ccccc32)cc1
InChIKey: NONXEJNDQDZQHP-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 348.53, ALogP 5.24, HBA 0, HBD 0, PSA 7.76, QED 0.33
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCCCCC[n+]2cccc3ccccc32)cc1
InChIKey: PFAUFXYPLTUPFF-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 376.59, ALogP 6.02, HBA 0, HBD 0, PSA 7.76, QED 0.25
Compound (SMILES): CC(C)(C)C(=O)Oc1cn(-c2ccccc2)c(CSc2nc3cc(C(=O)O)ccc3o2)cc1=O
InChIKey: SXFSYTYYYGDVGV-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-Ala-Ala-Pro-Phe-p-nitroanilide as substrate incubated for 30 mins prior to substrate addition measured for 30 mins by spectrophotometry
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 478.53, ALogP 4.92, HBA 8, HBD 1, PSA 111.63, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)Oc1coc(CSc2nc3cc(C(=O)O)ccc3o2)cc1=O
InChIKey: AVMNJGDJGHSQDP-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-Ala-Ala-Pro-Phe-p-nitroanilide as substrate incubated for 30 mins prior to substrate addition measured for 30 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.41, ALogP 3.72, HBA 8, HBD 1, PSA 119.84, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)Oc1coc(CSc2nc3ccccc3s2)cc1=O
InChIKey: LFQPSYVCDJPKQH-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-Ala-Ala-Pro-Phe-p-nitroanilide as substrate incubated for 30 mins prior to substrate addition measured for 30 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.47, ALogP 4.49, HBA 7, HBD 0, PSA 69.4, QED 0.49
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2C[C@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)NC2(C#N)CC2)C[C@H](C)O1
InChIKey: CIUFDOYXIJSDEF-QQXMDYFESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 459.57, ALogP 1.66, HBA 6, HBD 1, PSA 116.57, QED 0.72
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CC3CCC(C2)O3)CC1
InChIKey: OVYLNUUXVQCXDS-YEBLFPRISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 457.55, ALogP 1.42, HBA 6, HBD 1, PSA 116.57, QED 0.71
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CC3(COC3)C2)CC1
InChIKey: DKDNOHRRHGRQHY-KZNAEPCWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 443.53, ALogP 0.89, HBA 6, HBD 1, PSA 116.57, QED 0.72
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCCCC2)CC1
InChIKey: WOFUQMRIEYYWDB-GUDVDZBRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 429.54, ALogP 2.04, HBA 5, HBD 1, PSA 107.34, QED 0.77
Compound (SMILES): CC1CCN(C(=O)[C@@H]2C[C@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIKey: YJZKURYVZRISEA-VAMGGRTRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 443.57, ALogP 2.29, HBA 5, HBD 1, PSA 107.34, QED 0.75
Compound (SMILES): CN1CCN(C(=O)[C@@H]2C[C@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIKey: WVOCVZMVWVIUTD-GUDVDZBRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.56, ALogP 0.8, HBA 6, HBD 1, PSA 110.58, QED 0.72
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCNCC2)CC1
InChIKey: YKVMSIMGSLZLEE-KZNAEPCWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 430.53, ALogP 0.46, HBA 6, HBD 2, PSA 119.37, QED 0.7
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCC(O)CC2)CC1
InChIKey: URUISEODUFQHLN-GUDVDZBRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 445.54, ALogP 1.01, HBA 6, HBD 2, PSA 127.57, QED 0.7
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(Br)cc1
InChIKey: BATJFTXGUXZDCD-STQMWFEESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 322.21, ALogP 1.83, HBA 3, HBD 1, PSA 70.12, QED 0.92
Compound (SMILES): Cc1ccccc1C[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIKey: WPUQXTWKXJUJIM-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 257.34, ALogP 1.38, HBA 3, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): N#Cc1ccccc1C[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIKey: MZGXVNGUVJDONL-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 268.32, ALogP 0.94, HBA 4, HBD 1, PSA 93.91, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1C(F)(F)F
InChIKey: NQOLTYJIRLSMHX-AAEUAGOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 311.31, ALogP 2.09, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): N#Cc1cccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)c1
InChIKey: WYWJXUCUGLNADY-KBPBESRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 268.32, ALogP 0.94, HBA 4, HBD 1, PSA 93.91, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cccc(C(F)(F)F)c1
InChIKey: SQWDCNZIYSKJKL-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 311.31, ALogP 2.09, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccccc1
InChIKey: DKYVWDSJKVMXJP-AVGNSLFASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 261.3, ALogP 1.02, HBA 3, HBD 1, PSA 70.12, QED 0.88
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1
InChIKey: XAUBWUDBHMPSMA-AVGNSLFASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 279.29, ALogP 1.16, HBA 3, HBD 1, PSA 70.12, QED 0.9
Compound (SMILES): Cc1ccc(C[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: SNWSTRLFSXYKCV-IHRRRGAJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 275.33, ALogP 1.33, HBA 3, HBD 1, PSA 70.12, QED 0.9
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: YIYAUIWJPDJXEC-OBJOEFQTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 291.33, ALogP 1.03, HBA 4, HBD 1, PSA 79.35, QED 0.9
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1
InChIKey: OYKDECMLAVKBFF-DRZSPHRISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 39090 nM (pChEMBL 4.409999847412109)
Descriptors: MW 306.3, ALogP 0.93, HBA 5, HBD 1, PSA 113.26, QED 0.66
Compound (SMILES): N#Cc1ccc(C[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: WWMPHWQJWJIWRD-IHRRRGAJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 286.31, ALogP 0.89, HBA 4, HBD 1, PSA 93.91, QED 0.89
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(C(F)(F)F)cc1
InChIKey: MEPRZPLBMXAVKQ-AVGNSLFASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 329.3, ALogP 2.04, HBA 3, HBD 1, PSA 70.12, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(C[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: QZUHEQMCWQKTCL-JYJNAYRXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 317.41, ALogP 2.32, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1
InChIKey: MPZCONICLYEKDC-BJLQDIEVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 367.42, ALogP 2.6, HBA 4, HBD 1, PSA 79.35, QED 0.85
Compound (SMILES): N#Cc1ccccc1C[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: VYTUASFSWGVHCR-IHRRRGAJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 286.31, ALogP 0.89, HBA 4, HBD 1, PSA 93.91, QED 0.89
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccccc1C(F)(F)F
InChIKey: GGXMRDYJBWYCMY-GVXVVHGQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 329.3, ALogP 2.04, HBA 3, HBD 1, PSA 70.12, QED 0.86
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1F
InChIKey: UPJTZJORKZXCFX-GVXVVHGQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 297.28, ALogP 1.3, HBA 3, HBD 1, PSA 70.12, QED 0.91
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1cc(F)c(F)cc1F
InChIKey: UFKZUCRYERHLMO-RVBZMBCESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 315.27, ALogP 1.44, HBA 3, HBD 1, PSA 70.12, QED 0.68
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(F)c(F)c1F
InChIKey: LMCNNCISVGRBQK-QXEWZRGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 315.27, ALogP 1.44, HBA 3, HBD 1, PSA 70.12, QED 0.68
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1cc(F)cc(F)c1F
InChIKey: MHAGASFEHUMNPA-NHCYSSNCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 315.27, ALogP 1.44, HBA 3, HBD 1, PSA 70.12, QED 0.68
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1F
InChIKey: YTCMWLGPXUAAIJ-AAEUAGOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 261.3, ALogP 1.21, HBA 3, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cccc(F)c1
InChIKey: YUEGKNMSWAXVJP-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 261.3, ALogP 1.21, HBA 3, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(F)cc1
InChIKey: JQLMKWYRGJOXCT-STQMWFEESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 261.3, ALogP 1.21, HBA 3, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): Cc1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1
InChIKey: ZQOHJGSXRCLPJQ-KBPBESRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 257.34, ALogP 1.38, HBA 3, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1
InChIKey: FMRJGYVHQYUQQA-JSGCOSHPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 273.34, ALogP 1.08, HBA 4, HBD 1, PSA 79.35, QED 0.89
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(N)cc1
InChIKey: SGVAUWVCXSXKDD-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 258.32, ALogP 0.65, HBA 4, HBD 2, PSA 96.14, QED 0.78
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1
InChIKey: NQBVEQJHFYZLEU-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 288.31, ALogP 0.98, HBA 5, HBD 1, PSA 113.26, QED 0.65
Compound (SMILES): N#Cc1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1
InChIKey: AYKSOEXCVFOICI-KBPBESRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 268.32, ALogP 0.94, HBA 4, HBD 1, PSA 93.91, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(C(F)(F)F)cc1
InChIKey: GDZULVVMSYNSCL-STQMWFEESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 311.31, ALogP 2.09, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(Cl)cc1
InChIKey: OTVKZDRXHQJCHN-STQMWFEESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 277.75, ALogP 1.72, HBA 3, HBD 1, PSA 70.12, QED 0.91
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCS(=O)(=O)CC2)CC1
InChIKey: SCMQTMLIWAARLW-KZNAEPCWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 479.58, ALogP 0.28, HBA 7, HBD 1, PSA 141.48, QED 0.64
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)Nc2ccc(F)cc2)CC1
InChIKey: ULPDAYBJEZBXIP-XUVXKRRUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 455.51, ALogP 2.81, HBA 5, HBD 2, PSA 116.13, QED 0.69
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCCC2)CC1
InChIKey: FYIFEQVVUPPNMT-KZNAEPCWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.52, ALogP 1.65, HBA 5, HBD 1, PSA 107.34, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCC2)CC1
InChIKey: JGDFHTDGKYZIEI-BRWVUGGUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 401.49, ALogP 1.26, HBA 5, HBD 1, PSA 107.34, QED 0.8
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CC(O)C2)CC1
InChIKey: SHOPVJZETMTHKU-BRWVUGGUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 417.49, ALogP 0.23, HBA 6, HBD 2, PSA 127.57, QED 0.71
Compound (SMILES): CN(C)C(=O)[C@@H]1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)NC1(C#N)CC1
InChIKey: AQPFLJIEJUXIMX-BZUAXINKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 389.48, ALogP 1.12, HBA 5, HBD 1, PSA 107.34, QED 0.81
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2)CC1
InChIKey: ADMQZTMBHHMHME-PWSUYJOCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 387.38, ALogP 1.38, HBA 5, HBD 2, PSA 99.06, QED 0.81
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)CN2C(=O)c2ccccc2)CC1
InChIKey: QPFQLSLZNYYLMR-MOPGFXCFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 423.49, ALogP 1.92, HBA 5, HBD 1, PSA 107.34, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)c2ccccc2)CC1
InChIKey: MVVWHFANGJCLOH-AEFFLSMTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 457.94, ALogP 2.57, HBA 5, HBD 1, PSA 107.34, QED 0.74
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2CCCCC2)CC1
InChIKey: WXMASBJALYNWOI-AEFFLSMTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 463.99, ALogP 2.84, HBA 5, HBD 1, PSA 107.34, QED 0.72
Compound (SMILES): CC(=O)N1C[C@H](S(=O)(=O)c2ccccc2Cl)C[C@H]1C(=O)NC1(C#N)CC1
InChIKey: TVMZJVODJJLVJA-OCCSQVGLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 395.87, ALogP 1.28, HBA 5, HBD 1, PSA 107.34, QED 0.83
Compound (SMILES): N#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N1CCOCC1
InChIKey: MRPOFLZJROJSLV-BRWVUGGUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 405.48, ALogP 0.35, HBA 6, HBD 1, PSA 116.57, QED 0.71
Compound (SMILES): CC(C)(C#N)NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N1CCOCC1
InChIKey: OZQCYOYQFGLYES-KZNAEPCWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 433.53, ALogP 1.13, HBA 6, HBD 1, PSA 116.57, QED 0.74
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCOCC2)CC1
InChIKey: DGMNXRTWSNWYGA-KZNAEPCWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 431.51, ALogP 0.89, HBA 6, HBD 1, PSA 116.57, QED 0.74
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCOCC2)CCC1
InChIKey: UGKQURIUVDUIOT-GUDVDZBRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.54, ALogP 1.28, HBA 6, HBD 1, PSA 116.57, QED 0.73
Compound (SMILES): CCCCCCCN(CC)CCCCc1ccc(Cl)cc1
InChIKey: XRXXKWOKXISVCY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 309.93, ALogP 5.96, HBA 1, HBD 0, PSA 3.24, QED 0.43
Compound (SMILES): CCCCCCCN(CC)CC#CC(c1ccccc1)c1ccccc1
InChIKey: JAQALBAETFFRFN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Kv11.1 expressed in HEK293 cells assessed as inhibition of channel tail current at holding potential -80 mV by whole cell voltage clamp assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 347.55, ALogP 6.11, HBA 1, HBD 0, PSA 3.24, QED 0.37
Compound (SMILES): CC(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: PDBFJKYVVLJGLK-QKEBOOPDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 168.24, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CCC(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: YOKFYQFSBOONTD-QKEBOOPDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 182.27, ALogP 0.46, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): CCCC(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: NTZYVFVKJYBPJP-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 196.29, ALogP 0.85, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CC(C)C(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: VWIFFPUZNUNFFD-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 196.29, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C(C1CCCC1)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: RDHBLGMTKTXYHR-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 222.33, ALogP 1.24, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccco1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: NKNJTKRRALHHIN-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 220.27, ALogP 0.96, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(CC(F)(F)F)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: RTHMHPHETQFWGP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GAL4-fused human FXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 506.35, ALogP 4.63, HBA 4, HBD 1, PSA 81.4, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: XCJCRDUPVLFMDD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GAL4-fused human FXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 499.33, ALogP 4.9, HBA 3, HBD 1, PSA 57.61, QED 0.6
Compound (SMILES): CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)s1
InChIKey: OZBSSKGBKHOLGA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 25-[3H]hydroxycholesterol from GST-tagged ROR gamma ligand binding domain (unknown origin) expressed in Escherichia coli BL21 gold (DE3) cells by radioligand competition assay
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 477.41, ALogP 3.52, HBA 6, HBD 3, PSA 108.39, QED 0.57
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc3c(s2)CCc2cc(OC)ccc2-3)n1)C(=O)O
InChIKey: HXVCFWQPVFGPII-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate incubated 5 to 10 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 519.09, ALogP 6.62, HBA 8, HBD 2, PSA 97.23, QED 0.13