lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N1C[C@@H]1C(=O)O
InChIKey: NWTMDNVGALXRNH-SGZRZGDHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Trypsin Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 uL) was mixed with 20 uM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 uL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 uL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 433.46, ALogP 2.25, HBA 6, HBD 3, PSA 133.55, QED 0.2
Compound (SMILES): CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)Nc1ccc(F)nc1
InChIKey: HPQNZKOUBYGLOW-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 μL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 458.49, ALogP 4.13, HBA 6, HBD 3, PSA 118.16, QED 0.16
Compound (SMILES): CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NC1(C(=O)O)CCC1
InChIKey: YRTBCUYEEWAYIN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 μL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 461.52, ALogP 3.08, HBA 6, HBD 4, PSA 142.57, QED 0.21
Compound (SMILES): CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NC1(C(=O)O)CC1
InChIKey: NQWKELPUBUTTAS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 μL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 447.49, ALogP 2.69, HBA 6, HBD 4, PSA 142.57, QED 0.21
Compound (SMILES): CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIKey: ARRGOUAMPKSURR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 μL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 593.63, ALogP 3.41, HBA 8, HBD 6, PSA 217.17, QED 0.07
Compound (SMILES): CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: WDYKMWXZCPOZKO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 μL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 527.53, ALogP 3.99, HBA 7, HBD 5, PSA 179.87, QED 0.12
Compound (SMILES): COC(=O)c1cc(NC(=O)C(C)(C)Cc2ccc(C(=O)Oc3ccc(C(=N)N)cc3F)s2)cc(C(=O)OC)c1
InChIKey: UHWHRMYFHIAVQB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 μL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 555.58, ALogP 4.17, HBA 9, HBD 3, PSA 157.87, QED 0.15
Compound (SMILES): CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N1C[C@H]1C(=O)O
InChIKey: NWTMDNVGALXRNH-LNHXHEARSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL), 400 mM Tris-HCl buffer (pH 8.0, 25 μL) and 0.5 mg/mL fluorescence enzyme substrate (Gly-Asp-Asp-Asp-Asp-Lys-β-Naphtylamide, 25 μL) were mixed, and recombinant human enteropeptidase (R&D Systems, Inc., 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 320 nm and fluorescence wavelength 405 nm.
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 433.46, ALogP 2.25, HBA 6, HBD 3, PSA 133.55, QED 0.2
Compound (SMILES): CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NCCCCC(=O)O
InChIKey: JBHHRVQRHSBNTN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 μL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 5.17 nM (pChEMBL 8.289999961853027)
Descriptors: MW 491.59, ALogP 4.11, HBA 6, HBD 4, PSA 142.57, QED 0.11
Compound (SMILES): CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NCCC#N
InChIKey: NCNMXHNAIQAZJK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 μL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 3.65 nM (pChEMBL 8.4399995803833)
Descriptors: MW 416.48, ALogP 2.99, HBA 6, HBD 3, PSA 129.06, QED 0.2
Compound (SMILES): CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NCCc1nnn[nH]1
InChIKey: ASUXORKUDJSWOW-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 μL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 459.51, ALogP 1.83, HBA 8, HBD 4, PSA 159.73, QED 0.16
Compound (SMILES): CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NCc1nnn[nH]1
InChIKey: UQNVEJVKVQTREV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 μL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 445.48, ALogP 1.79, HBA 8, HBD 4, PSA 159.73, QED 0.18
Compound (SMILES): CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: NEIQENFRFQTURN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 μL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 555.58, ALogP 4.77, HBA 7, HBD 5, PSA 179.87, QED 0.1
Compound (SMILES): CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)Nc1cc(C(=O)O)cc(C(=O)OC)c1
InChIKey: OXNWGHGTGKAZFK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 μL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 569.61, ALogP 4.86, HBA 8, HBD 4, PSA 168.87, QED 0.11
Compound (SMILES): CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)Nc1ccc(C(=O)O)c(C(=O)O)c1
InChIKey: PPLWQAMMKNZODE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 μL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 527.53, ALogP 3.99, HBA 7, HBD 5, PSA 179.87, QED 0.12
Compound (SMILES): CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1
InChIKey: XXVYMALEOOTBKD-HXUWFJFHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 μL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 513.55, ALogP 3.61, HBA 7, HBD 5, PSA 162.8, QED 0.13
Compound (SMILES): CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@H]1CC[C@@H](C(=O)O)CC1
InChIKey: QEZAEHZBTXJQOF-OTVXOJSOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 μL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 489.57, ALogP 3.72, HBA 6, HBD 4, PSA 142.57, QED 0.19
Compound (SMILES): CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NCCCCCC(=O)O
InChIKey: ACEUOZVTHUQNKZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 μL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 8.01 nM (pChEMBL 8.100000381469727)
Descriptors: MW 505.61, ALogP 4.5, HBA 6, HBD 4, PSA 142.57, QED 0.1
Compound (SMILES): CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N1CC(C(=O)O)C1
InChIKey: PRXOELBXTGUDLM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 μL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 447.49, ALogP 2.5, HBA 6, HBD 3, PSA 133.78, QED 0.26
Compound (SMILES): CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)Nc1ccccc1C(=O)O
InChIKey: NRLONGNAKYXRSF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 μL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 3.65 nM (pChEMBL 8.4399995803833)
Descriptors: MW 483.52, ALogP 4.3, HBA 6, HBD 4, PSA 142.57, QED 0.16
Compound (SMILES): CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)Nc1cc(O)cc(C(=O)O)c1
InChIKey: VUEKGNQWFYIQDE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 μL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 499.52, ALogP 4, HBA 7, HBD 5, PSA 162.8, QED 0.14
Compound (SMILES): CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)Nc1cc(C(=O)O)ccc1C(=O)O
InChIKey: LTAGTBZSDPMYPZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 μL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 3.72 nM (pChEMBL 8.430000305175781)
Descriptors: MW 527.53, ALogP 3.99, HBA 7, HBD 5, PSA 179.87, QED 0.12
Compound (SMILES): CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N(CC(=O)O)CC1CC1
InChIKey: QSMCGKUCUJMHFH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 μL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 475.54, ALogP 3.28, HBA 6, HBD 3, PSA 133.78, QED 0.21
Compound (SMILES): CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NCC(=O)NCC(=O)O
InChIKey: YCIHRVPQPIJYOG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 μL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 506.56, ALogP 2.06, HBA 7, HBD 5, PSA 171.67, QED 0.13
Compound (SMILES): CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: QEZAEHZBTXJQOF-CTYIDZIISA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 μL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 489.57, ALogP 3.72, HBA 6, HBD 4, PSA 142.57, QED 0.19
Compound (SMILES): CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NC1(C(=O)O)CC1
InChIKey: FJLPBYYWEBALPV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 μL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 475.54, ALogP 3.47, HBA 6, HBD 4, PSA 142.57, QED 0.18
Compound (SMILES): CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NC1(C(=O)O)CCC1
InChIKey: IZBCXOUJPXKGHT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 μL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 4.67 nM (pChEMBL 8.329999923706055)
Descriptors: MW 489.57, ALogP 3.86, HBA 6, HBD 4, PSA 142.57, QED 0.17
Compound (SMILES): CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NCc1nnn[nH]1
InChIKey: LJLCZQKLQRISET-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 μL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 μL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm.
Measurement: Ki = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 473.53, ALogP 2.57, HBA 8, HBD 4, PSA 159.73, QED 0.15
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)cc2)CC1
InChIKey: IBWUYNSLISMPFY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 1441 nM (pChEMBL 5.840000152587891)
Descriptors: MW 461.52, ALogP 4.44, HBA 4, HBD 2, PSA 64.26, QED 0.46
Compound (SMILES): COCCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12
InChIKey: ICYGLDQWNJHCEE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Biochemical Assay: The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.A specific substrate was incubated with the kinase in appropriate buffer conditions in the presence of ATP traced with .sup.33P-.gamma.-ATP (gamma phosphate-labeled, Redivue.TM. Code Number AH9968, 1000-3000 Ci/mmole, Amersham Biosciences Piscataway, N.J., USA), optimal cofactors and test compound.At the end of the phosphorylation reaction, more than 98% cold and radioactive ATP were captured by an excess of Dowex ion exchange resin. The resin was allowed to settle to the bottom of reaction wells by gravity. Supernatant, containing substrate peptide, was subsequently withdrawn and transferred into a counting plate, and radioactivity (corresponding to phosphate incorporated into peptide) was evaluated by .beta.-counting. Assay Conditions:The kinase assay was run with a final enzyme concentration of 6 nM, in the presence of 6 microM ATP, 1 nM .
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 534.61, ALogP 4.49, HBA 6, HBD 3, PSA 85.52, QED 0.27
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCCCC3)c2)CC1
InChIKey: VHSQRCDULUNORA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Biochemical Assay: The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.A specific substrate was incubated with the kinase in appropriate buffer conditions in the presence of ATP traced with .sup.33P-.gamma.-ATP (gamma phosphate-labeled, Redivue.TM. Code Number AH9968, 1000-3000 Ci/mmole, Amersham Biosciences Piscataway, N.J., USA), optimal cofactors and test compound.At the end of the phosphorylation reaction, more than 98% cold and radioactive ATP were captured by an excess of Dowex ion exchange resin. The resin was allowed to settle to the bottom of reaction wells by gravity. Supernatant, containing substrate peptide, was subsequently withdrawn and transferred into a counting plate, and radioactivity (corresponding to phosphate incorporated into peptide) was evaluated by .beta.-counting. Assay Conditions:The kinase assay was run with a final enzyme concentration of 6 nM, in the presence of 6 microM ATP, 1 nM .
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 558.68, ALogP 6.18, HBA 5, HBD 3, PSA 76.29, QED 0.25
Compound (SMILES): O=C(c1cc2ncc(Br)cn2n1)N1CCc2ccc(Cl)nc2CC1
InChIKey: OPKPLRYJWROWIB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence (HTRF) Assay: In vitro inhibition of 11beta -HSD1 was determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisolgenerated from cortisterone by human liver microsomes. Compounds were incubated for 1 hour at 37 C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction was then detected by a competitive immunoassay involving two HTRF conjugates: cortisol linked to XL665 and anticortisol antibody labeled with Europium cryptate. The incubation period for detection reaction was 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals was then calculated (Em665*10000/Em615). Each assay contained incubations with vehicle controls instead of compound as controls for non-inhibited cortisol generation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.67, ALogP 2.78, HBA 5, HBD 0, PSA 63.39, QED 0.58
Compound (SMILES): COc1ccc2c(n1)CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2
InChIKey: OSJCMUZODXPDSL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence (HTRF) Assay: In vitro inhibition of 11beta -HSD1 was determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisolgenerated from cortisterone by human liver microsomes. Compounds were incubated for 1 hour at 37 C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction was then detected by a competitive immunoassay involving two HTRF conjugates: cortisol linked to XL665 and anticortisol antibody labeled with Europium cryptate. The incubation period for detection reaction was 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals was then calculated (Em665*10000/Em615). Each assay contained incubations with vehicle controls instead of compound as controls for non-inhibited cortisol generation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.25, ALogP 2.14, HBA 6, HBD 0, PSA 72.62, QED 0.66
Compound (SMILES): O=C(c1cc2ncc(Br)cn2n1)N1CCc2ccsc2CC1
InChIKey: OHYAXRDMSLZLIC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence (HTRF) Assay: In vitro inhibition of 11beta -HSD1 was determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisolgenerated from cortisterone by human liver microsomes. Compounds were incubated for 1 hour at 37 C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction was then detected by a competitive immunoassay involving two HTRF conjugates: cortisol linked to XL665 and anticortisol antibody labeled with Europium cryptate. The incubation period for detection reaction was 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals was then calculated (Em665*10000/Em615). Each assay contained incubations with vehicle controls instead of compound as controls for non-inhibited cortisol generation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.27, ALogP 2.79, HBA 5, HBD 0, PSA 50.5, QED 0.66
Compound (SMILES): CCc1nc2c(s1)CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2
InChIKey: OEYKQCOFIDDHKA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence (HTRF) Assay: In vitro inhibition of 11beta -HSD1 was determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisolgenerated from cortisterone by human liver microsomes. Compounds were incubated for 1 hour at 37 C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction was then detected by a competitive immunoassay involving two HTRF conjugates: cortisol linked to XL665 and anticortisol antibody labeled with Europium cryptate. The incubation period for detection reaction was 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals was then calculated (Em665*10000/Em615). Each assay contained incubations with vehicle controls instead of compound as controls for non-inhibited cortisol generation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.31, ALogP 2.75, HBA 6, HBD 0, PSA 63.39, QED 0.66
Compound (SMILES): O=C(c1cc2ncc(Br)cn2n1)N1CCc2ncsc2CC1
InChIKey: HFBSTQOCRHPHJB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence (HTRF) Assay: In vitro inhibition of 11beta -HSD1 was determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisolgenerated from cortisterone by human liver microsomes. Compounds were incubated for 1 hour at 37 C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction was then detected by a competitive immunoassay involving two HTRF conjugates: cortisol linked to XL665 and anticortisol antibody labeled with Europium cryptate. The incubation period for detection reaction was 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals was then calculated (Em665*10000/Em615). Each assay contained incubations with vehicle controls instead of compound as controls for non-inhibited cortisol generation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.26, ALogP 2.19, HBA 6, HBD 0, PSA 63.39, QED 0.65
Compound (SMILES): Cc1nc2c(s1)CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2
InChIKey: PPBYGUATKIHBBC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence (HTRF) Assay: In vitro inhibition of 11beta -HSD1 was determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisolgenerated from cortisterone by human liver microsomes. Compounds were incubated for 1 hour at 37 C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction was then detected by a competitive immunoassay involving two HTRF conjugates: cortisol linked to XL665 and anticortisol antibody labeled with Europium cryptate. The incubation period for detection reaction was 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals was then calculated (Em665*10000/Em615). Each assay contained incubations with vehicle controls instead of compound as controls for non-inhibited cortisol generation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.28, ALogP 2.5, HBA 6, HBD 0, PSA 63.39, QED 0.64
Compound (SMILES): O=C(c1cc2ncc(Br)cn2n1)N1CCc2cc(Cl)nnc2CC1
InChIKey: CXOBWJUAOFASQO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence (HTRF) Assay: In vitro inhibition of 11beta -HSD1 was determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisolgenerated from cortisterone by human liver microsomes. Compounds were incubated for 1 hour at 37 C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction was then detected by a competitive immunoassay involving two HTRF conjugates: cortisol linked to XL665 and anticortisol antibody labeled with Europium cryptate. The incubation period for detection reaction was 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals was then calculated (Em665*10000/Em615). Each assay contained incubations with vehicle controls instead of compound as controls for non-inhibited cortisol generation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.66, ALogP 2.18, HBA 6, HBD 0, PSA 76.28, QED 0.62
Compound (SMILES): COCc1nc2c(s1)CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2
InChIKey: BRYPHYOGDVFMNH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence (HTRF) Assay: In vitro inhibition of 11beta -HSD1 was determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisolgenerated from cortisterone by human liver microsomes. Compounds were incubated for 1 hour at 37 C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction was then detected by a competitive immunoassay involving two HTRF conjugates: cortisol linked to XL665 and anticortisol antibody labeled with Europium cryptate. The incubation period for detection reaction was 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals was then calculated (Em665*10000/Em615). Each assay contained incubations with vehicle controls instead of compound as controls for non-inhibited cortisol generation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.31, ALogP 2.34, HBA 7, HBD 0, PSA 72.62, QED 0.65
Compound (SMILES): Cc1cnc2cc(C(=O)N3CCc4ncsc4CC3)nn2c1
InChIKey: HQMDCMIPCJVWRJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence (HTRF) Assay: In vitro inhibition of 11beta -HSD1 was determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisolgenerated from cortisterone by human liver microsomes. Compounds were incubated for 1 hour at 37 C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction was then detected by a competitive immunoassay involving two HTRF conjugates: cortisol linked to XL665 and anticortisol antibody labeled with Europium cryptate. The incubation period for detection reaction was 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals was then calculated (Em665*10000/Em615). Each assay contained incubations with vehicle controls instead of compound as controls for non-inhibited cortisol generation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.39, ALogP 1.74, HBA 6, HBD 0, PSA 63.39, QED 0.69
Compound (SMILES): O=C(c1cc2ncc(Cl)cn2n1)N1CCc2ncsc2CC1
InChIKey: UNBIVDPTRGTTPR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence (HTRF) Assay: In vitro inhibition of 11beta -HSD1 was determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisolgenerated from cortisterone by human liver microsomes. Compounds were incubated for 1 hour at 37 C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction was then detected by a competitive immunoassay involving two HTRF conjugates: cortisol linked to XL665 and anticortisol antibody labeled with Europium cryptate. The incubation period for detection reaction was 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals was then calculated (Em665*10000/Em615). Each assay contained incubations with vehicle controls instead of compound as controls for non-inhibited cortisol generation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.8, ALogP 2.08, HBA 6, HBD 0, PSA 63.39, QED 0.68
Compound (SMILES): O=C(c1cc2ncc(Br)cn2n1)N1CCc2[nH]c(=O)sc2CC1
InChIKey: NFUGEPSHTBCNFR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence (HTRF) Assay: In vitro inhibition of 11beta -HSD1 was determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisolgenerated from cortisterone by human liver microsomes. Compounds were incubated for 1 hour at 37 C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction was then detected by a competitive immunoassay involving two HTRF conjugates: cortisol linked to XL665 and anticortisol antibody labeled with Europium cryptate. The incubation period for detection reaction was 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals was then calculated (Em665*10000/Em615). Each assay contained incubations with vehicle controls instead of compound as controls for non-inhibited cortisol generation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.25, ALogP 1.48, HBA 6, HBD 1, PSA 83.36, QED 0.68
Compound (SMILES): CC(C)c1nc2c(s1)CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2
InChIKey: DINILBUSTAPYDB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence (HTRF) Assay: In vitro inhibition of 11beta -HSD1 was determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisolgenerated from cortisterone by human liver microsomes. Compounds were incubated for 1 hour at 37 C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction was then detected by a competitive immunoassay involving two HTRF conjugates: cortisol linked to XL665 and anticortisol antibody labeled with Europium cryptate. The incubation period for detection reaction was 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals was then calculated (Em665*10000/Em615). Each assay contained incubations with vehicle controls instead of compound as controls for non-inhibited cortisol generation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.34, ALogP 3.31, HBA 6, HBD 0, PSA 63.39, QED 0.64
Compound (SMILES): Cc1nc2c(s1)CCN(C(=O)c1cc3ncc(Cl)cn3n1)CC2
InChIKey: WOOXFLPCMNOANB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence (HTRF) Assay: In vitro inhibition of 11beta -HSD1 was determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisolgenerated from cortisterone by human liver microsomes. Compounds were incubated for 1 hour at 37 C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction was then detected by a competitive immunoassay involving two HTRF conjugates: cortisol linked to XL665 and anticortisol antibody labeled with Europium cryptate. The incubation period for detection reaction was 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals was then calculated (Em665*10000/Em615). Each assay contained incubations with vehicle controls instead of compound as controls for non-inhibited cortisol generation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.83, ALogP 2.39, HBA 6, HBD 0, PSA 63.39, QED 0.68
Compound (SMILES): O=C(c1cc2ncc(Br)cn2n1)N1CCc2cccnc2CC1
InChIKey: TZWRDBPOCJQISB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence (HTRF) Assay: In vitro inhibition of 11beta -HSD1 was determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisolgenerated from cortisterone by human liver microsomes. Compounds were incubated for 1 hour at 37 C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction was then detected by a competitive immunoassay involving two HTRF conjugates: cortisol linked to XL665 and anticortisol antibody labeled with Europium cryptate. The incubation period for detection reaction was 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals was then calculated (Em665*10000/Em615). Each assay contained incubations with vehicle controls instead of compound as controls for non-inhibited cortisol generation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.23, ALogP 2.13, HBA 5, HBD 0, PSA 63.39, QED 0.66
Compound (SMILES): Cn1cnc2c1CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2
InChIKey: HTTCOCDHRFMKBF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence (HTRF) Assay: In vitro inhibition of 11beta -HSD1 was determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisolgenerated from cortisterone by human liver microsomes. Compounds were incubated for 1 hour at 37 C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction was then detected by a competitive immunoassay involving two HTRF conjugates: cortisol linked to XL665 and anticortisol antibody labeled with Europium cryptate. The incubation period for detection reaction was 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals was then calculated (Em665*10000/Em615). Each assay contained incubations with vehicle controls instead of compound as controls for non-inhibited cortisol generation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.23, ALogP 1.47, HBA 6, HBD 0, PSA 68.32, QED 0.65
Compound (SMILES): Cn1c2c(sc1=O)CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2
InChIKey: OGZNOTUYMHUJHG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence (HTRF) Assay: In vitro inhibition of 11beta -HSD1 was determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisolgenerated from cortisterone by human liver microsomes. Compounds were incubated for 1 hour at 37 C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction was then detected by a competitive immunoassay involving two HTRF conjugates: cortisol linked to XL665 and anticortisol antibody labeled with Europium cryptate. The incubation period for detection reaction was 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals was then calculated (Em665*10000/Em615). Each assay contained incubations with vehicle controls instead of compound as controls for non-inhibited cortisol generation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.28, ALogP 1.49, HBA 7, HBD 0, PSA 72.5, QED 0.61
Compound (SMILES): Cn1c2c(c3ccccc31)CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2
InChIKey: BNGHHQQJYFBBEC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence (HTRF) Assay: In vitro inhibition of 11beta -HSD1 was determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisolgenerated from cortisterone by human liver microsomes. Compounds were incubated for 1 hour at 37 C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction was then detected by a competitive immunoassay involving two HTRF conjugates: cortisol linked to XL665 and anticortisol antibody labeled with Europium cryptate. The incubation period for detection reaction was 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals was then calculated (Em665*10000/Em615). Each assay contained incubations with vehicle controls instead of compound as controls for non-inhibited cortisol generation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.3, ALogP 3.22, HBA 5, HBD 0, PSA 55.43, QED 0.47
Compound (SMILES): CN1C(=N)N[C@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CS1(=O)=O
InChIKey: VBWPFVMZZPWFMD-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for overnight by ELISA
Measurement: IC50 < 0.54 nM (pChEMBL 9.267999649047852)
Descriptors: MW 425.87, ALogP 2.14, HBA 5, HBD 3, PSA 115.25, QED 0.7
Compound (SMILES): CN1C(=N)N[C@](C)(c2cc(NC(=O)c3ccc(C(F)(F)F)cn3)ccc2F)CS1(=O)=O
InChIKey: XBJQDMHXDUQMJV-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Homogeneous Time-Resolved FRET Assay: The protocol that was used to determine the recited values isdescribed as follows.BACE1 HTRF FRET AssayReagentsNa+-Acetate pH 5.01% Brij-35GlycerolDimethyl Sulfoxide (DMSO)Recombinant human soluble BACE1 catalytic domain (>95% pure)APP Swedish mutant peptide substrate (QSY7-APPswe-Eu):QSY7-EISEVNLDAEFC-Europium-amideA homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay monitored the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide). This substrate contained an N-terminal QSY7 moiety that served as a quencher of the C-terminal Europium fluorophore (620 nm Em). In the absence of enzyme activity, 620 nm fluorescence was low in the assay and increased linearly over 3 hours in the presence of uninhibited BACE1 enzyme.
Measurement: Ki = 1.261 nM (pChEMBL 8.899999618530273)
Descriptors: MW 459.43, ALogP 2.51, HBA 5, HBD 3, PSA 115.25, QED 0.61