lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCc1c(-c2nc(-c3ccc(CCC(=O)O)cc3)no2)cnn1C1CCCCC1
InChIKey: BBVXGWDYDXVCOC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.47, ALogP 4.27, HBA 7, HBD 1, PSA 103.27, QED 0.59
Compound (SMILES): COCc1c(-c2nc(-c3cccc(COCCCC(=O)CO)c3)no2)cnn1C1CCCCC1
InChIKey: WEDTVRKZOJVQPY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 468.55, ALogP 4.11, HBA 9, HBD 1, PSA 112.5, QED 0.4
Compound (SMILES): COCc1c(-c2nc(-c3cccc(COCCC(=O)O)c3)no2)cnn1C1CCCCC1
InChIKey: KJSPGIHEBWFLFX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 440.5, ALogP 4.24, HBA 8, HBD 1, PSA 112.5, QED 0.47
Compound (SMILES): COCc1c(-c2nc(-c3cccc(/C=C/C(=O)O)c3)no2)cnn1C1CCCCC1
InChIKey: KHHMAADATMDATK-ZHACJKMWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 408.46, ALogP 4.35, HBA 7, HBD 1, PSA 103.27, QED 0.58
Compound (SMILES): COCc1c(-c2nc(-c3cccc(OCCCC(=O)O)c3)no2)cnn1C1CCCCC1
InChIKey: GJLPJDSOVGQAOY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 440.5, ALogP 4.5, HBA 8, HBD 1, PSA 112.5, QED 0.46
Compound (SMILES): COCc1c(-c2nc(-c3cccc(CCC(=O)O)c3)no2)cnn1C1CCCCC1
InChIKey: BUWHIJJAYBBSCR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 410.47, ALogP 4.27, HBA 7, HBD 1, PSA 103.27, QED 0.59
Compound (SMILES): COCc1c(-c2nc(-c3ccc(C(=O)NCCC(=O)O)cc3)no2)cnn1C1CCCCC1
InChIKey: XFBPRJFNKASULK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 453.5, ALogP 3.46, HBA 8, HBD 2, PSA 132.37, QED 0.5
Compound (SMILES): COCc1c(-c2nc(-c3cccc(C(=O)NCCC(=O)O)c3)no2)cnn1C1CCCCC1
InChIKey: OFPHPSADSAVWNW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 453.5, ALogP 3.46, HBA 8, HBD 2, PSA 132.37, QED 0.5
Compound (SMILES): c1cc(-c2c(-c3nc(-c4ccc(Cn5ncnn5)cc4)no3)cnn2C2CCCCC2)ccn1
InChIKey: SLGYIAWODWUZOZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 453.51, ALogP 4.2, HBA 10, HBD 0, PSA 113.23, QED 0.38
Compound (SMILES): c1cc(-c2c(-c3nc(-c4ccc(CCn5cncn5)cc4)no3)cnn2C2CCCCC2)ccn1
InChIKey: SOZUDUJHKPGXRU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 466.55, ALogP 5, HBA 9, HBD 0, PSA 100.34, QED 0.33
Compound (SMILES): N#CCc1ccc(-c2noc(-c3cnn(C4CCCCC4)c3-c3ccncc3)n2)cc1
InChIKey: UPCPHAMZSGMJFM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 410.48, ALogP 5.23, HBA 7, HBD 0, PSA 93.42, QED 0.45
Compound (SMILES): O=C(O)c1cnn(Cc2ccc(-c3noc(-c4cnn(C5CCCCC5)c4-c4ccncc4)n3)cc2)c1
InChIKey: SQNVXYLVWBRXHE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 495.54, ALogP 5.11, HBA 9, HBD 1, PSA 124.75, QED 0.33
Compound (SMILES): c1cc(-c2c(-c3nc(-c4ccc(Cc5nnn[nH]5)cc4)no3)cnn2C2CCCCC2)ccn1
InChIKey: KASCMHDQRGZYRE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 453.51, ALogP 4.27, HBA 9, HBD 1, PSA 124.09, QED 0.4
Compound (SMILES): c1cc(-c2c(-c3nc(-c4ccc(Cn5cnnn5)cc4)no3)cnn2C2CCCCC2)ccn1
InChIKey: BDEVWHBNIVXJNV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 453.51, ALogP 4.2, HBA 10, HBD 0, PSA 113.23, QED 0.38
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2CCN2C2CCCCC2)CC1
InChIKey: SLUANDLIPMHXIY-IZWFHCBGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 519.07, ALogP 2.66, HBA 6, HBD 1, PSA 110.58, QED 0.62
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2CCN2C2CCC(F)(F)CC2)CC1
InChIKey: VWPVPXJZKRARNM-BPYOIECJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 555.05, ALogP 2.91, HBA 6, HBD 1, PSA 110.58, QED 0.58
Compound (SMILES): CC1(C)CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIKey: ZCWCXVBWDLWXHQ-QOMKKIOMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 547.12, ALogP 3.3, HBA 6, HBD 1, PSA 110.58, QED 0.59
Compound (SMILES): Cc1nsc(N2CCC(N3CCC3C(=O)N3C[C@H](S(=O)(=O)c4ccccc4Cl)C[C@H]3C(=O)NC3(C#N)CC3)CC2)n1
InChIKey: LYSKSSPHTSZGPL-QOMKKIOMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 618.19, ALogP 2.16, HBA 10, HBD 1, PSA 139.6, QED 0.49
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2CCN2C2CCOCC2)CC1
InChIKey: AGNWKXHUWFXTSP-BPYOIECJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 521.04, ALogP 1.51, HBA 7, HBD 1, PSA 119.81, QED 0.6
Compound (SMILES): CC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIKey: WOQSSPAUNNJEQP-QOMKKIOMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 562.09, ALogP 1.34, HBA 7, HBD 1, PSA 130.89, QED 0.55
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2CCN2C2CCN(CC(F)(F)F)CC2)CC1
InChIKey: WYRLRIMMOCQETB-IZWFHCBGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 602.08, ALogP 2.36, HBA 7, HBD 1, PSA 113.82, QED 0.51
Compound (SMILES): CC1(C)CC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)CCO1
InChIKey: PTDLTWDBPNRBEM-UCAOZASHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 549.09, ALogP 2.29, HBA 7, HBD 1, PSA 119.81, QED 0.58
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2CCN2C2CCCC2)CC1
InChIKey: LHXSJKYXWJKEBK-BPYOIECJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 505.04, ALogP 2.27, HBA 6, HBD 1, PSA 110.58, QED 0.64
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2CCN2C2CCSCC2)CC1
InChIKey: VYIDEFXTDXLPFN-BPYOIECJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 537.11, ALogP 2.23, HBA 7, HBD 1, PSA 110.58, QED 0.59
Compound (SMILES): CCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIKey: NYPJWLUTCZAPDD-QOMKKIOMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 592.12, ALogP 1.95, HBA 8, HBD 1, PSA 140.12, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIKey: DUEIUZIJDHXEKF-IZWFHCBGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 598.15, ALogP 0.75, HBA 8, HBD 1, PSA 147.96, QED 0.48
Compound (SMILES): CCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](Sc3ccc(F)cc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIKey: FZHFQPWZZYRKTL-QOMKKIOMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 578.11, ALogP 3.41, HBA 7, HBD 1, PSA 105.98, QED 0.53
Compound (SMILES): CCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIKey: FJIOHHRIPFKNFG-QOMKKIOMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 610.11, ALogP 2.09, HBA 8, HBD 1, PSA 140.12, QED 0.46
Compound (SMILES): CCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](Sc3ccc(Cl)cc3)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIKey: ZEMNPUHNWJQHRD-CTDXOEGXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 560.12, ALogP 3.27, HBA 7, HBD 1, PSA 105.98, QED 0.55
Compound (SMILES): CCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](Sc3ccccc3OC)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIKey: GWBVVIQLJIVKFK-QFMSAKRMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 1738 nM (pChEMBL 5.760000228881836)
Descriptors: MW 555.7, ALogP 2.62, HBA 8, HBD 1, PSA 115.21, QED 0.52
Compound (SMILES): CCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](Sc3ccccc3OC(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIKey: MXQOFSMFXNEGOC-TYVLQRECSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 609.67, ALogP 3.51, HBA 8, HBD 1, PSA 115.21, QED 0.48
Compound (SMILES): CCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](Sc3cccc(C(F)(F)F)c3)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIKey: YOOAQZIOEAHGEH-CTDXOEGXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 593.67, ALogP 3.63, HBA 7, HBD 1, PSA 105.98, QED 0.51
Compound (SMILES): CCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3cccc(Cl)c3)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIKey: MFCADQFXGIZYHR-CTDXOEGXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 592.12, ALogP 1.95, HBA 8, HBD 1, PSA 140.12, QED 0.51
Compound (SMILES): CCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3ccc(C)cc3)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIKey: COFQQXOWFHCKDJ-BGTNVORWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 571.7, ALogP 1.61, HBA 8, HBD 1, PSA 140.12, QED 0.52
Compound (SMILES): CCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3ccccc3OC)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIKey: OMXVJFNBPTXGPF-QFMSAKRMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 587.7, ALogP 1.31, HBA 9, HBD 1, PSA 149.35, QED 0.47
Compound (SMILES): CCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3ccc(Cl)cc3)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIKey: IYIRQVOTGUVRFQ-CTDXOEGXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 592.12, ALogP 1.95, HBA 8, HBD 1, PSA 140.12, QED 0.51
Compound (SMILES): CCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3ccccc3OC(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIKey: NLJIUYBNDQNIEY-TYVLQRECSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 641.67, ALogP 2.2, HBA 9, HBD 1, PSA 149.35, QED 0.45
Compound (SMILES): CCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIKey: XSGAFAILMPTULN-CTDXOEGXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 625.67, ALogP 2.32, HBA 8, HBD 1, PSA 140.12, QED 0.49
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(N3CCCCC3)CC2)CC1
InChIKey: OCCZNRNPCGFEIH-MJGOQNOKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 505.04, ALogP 2.27, HBA 6, HBD 1, PSA 110.58, QED 0.64