lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)N3CCOCC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)C2N(CCCOc3cc(C(=O)Nc4c(Cl)cncc4Cl)ccc3OC)C(=O)O[C@@]21C
InChIKey: ZVPLCPWZKIDEGY-VYORBILPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: IMAP FP Assay: PDE4 specifically hydrolyzes cAMP and releases the product AMP. The potency of PDE inhibition by said agents is determined in an in vitro enzymatic assay. The assay is commercially available (IMAP FP assay Molecular Devices Corp. (MDS)) and is optimized for the use of human PDE4. Fluorescently labeled cAMP is hydrolyzed by PDE4 and in a second step, binding of labeled product to a large binding partner allowed product detection by fluorescence polarization (FP) measurements.PDE4 is partially purified from undifferentiated human monocytic cells (U-937) according to Thorpy et al. 1992 (J. Pharmacol. Exp. Ther. 263: 1195). Final preparations are specific for cAMP and did not hydrolyze cGMP above the detection limit of the assay. In addition, PDE4 preparations are validated by inhibition studies with PDE4-specific and unspecific PDE inhibitors.Stock solutions of test compounds are made in DMSO and diluted in assay buffer (10 mM Tris-HCl, 10 mM MgCl2, 0.1% BSA 0.05% NaN3, pH 7.2).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1067.07
Compound (SMILES): CN(C)C1C(O)=C(C(=O)NCN2CCN(C(=N)NC(=N)N)CC2)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12
InChIKey: DIRJDIBCAHCCFL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Gel-Based Assay: Assay: Unless indicated otherwise, Tdp1 assays were performed in 20 ul mixtures containing 50 mM Tris-HCl, pH 8.0, 80 mM KCl, 2 mM EDTA, 1 mM dithiothreitol (DTT), and 40 ug/ml bovine serum albumin (BSA). For initial screening of Tdp1 inhibitors, 25 nM of 5'-32P-labeled substrate (D14Y) was reacted with 1 ng Tdp1 (~0.7 nM) in the absence or presence of inhibitor for 20 min at 25 C. Reactions were stopped by addition of 60 ul of gel loading buffer (98% (v/v) formamide, 1% (w/v) xylene cyanol, 1% (w/v) bromophenol blue). Twelve ul of aliquots were resolved in 20% denaturing polyacrylamide (AccuGel, National Diagnostics, Atlanta, Ga.) (19:1) gel containing 7 M urea. After drying, gels were exposed overnight to PhosphorImager screens (Molecular Dynamics, Sunnyvale, Calif.). Screens were scanned, and images were obtained with the Molecular Dynamics software (Sunnyvale, Calif.). Densitometry analyses were performed using ImageQuant 5.2 software package.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 626.67, ALogP -1.59, HBA 12, HBD 10, PSA 259.86, QED 0.1
Compound (SMILES): CN(C)C1C(O)=C(C(=O)NCNC(CO)(CO)CO)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12
InChIKey: IIQIAYOXVNEOLM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Gel-Based Assay: Assay: Unless indicated otherwise, Tdp1 assays were performed in 20 ul mixtures containing 50 mM Tris-HCl, pH 8.0, 80 mM KCl, 2 mM EDTA, 1 mM dithiothreitol (DTT), and 40 ug/ml bovine serum albumin (BSA). For initial screening of Tdp1 inhibitors, 25 nM of 5'-32P-labeled substrate (D14Y) was reacted with 1 ng Tdp1 (~0.7 nM) in the absence or presence of inhibitor for 20 min at 25 C. Reactions were stopped by addition of 60 ul of gel loading buffer (98% (v/v) formamide, 1% (w/v) xylene cyanol, 1% (w/v) bromophenol blue). Twelve ul of aliquots were resolved in 20% denaturing polyacrylamide (AccuGel, National Diagnostics, Atlanta, Ga.) (19:1) gel containing 7 M urea. After drying, gels were exposed overnight to PhosphorImager screens (Molecular Dynamics, Sunnyvale, Calif.). Screens were scanned, and images were obtained with the Molecular Dynamics software (Sunnyvale, Calif.). Densitometry analyses were performed using ImageQuant 5.2 software package.
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 577.59, ALogP -2.32, HBA 13, HBD 10, PSA 240.35, QED 0.12
Compound (SMILES): CN(C)C1C(O)=C(C(=O)NCNc2cccc(C(=O)O)c2C(=O)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12
InChIKey: GDFMZNWMFGDDBZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Gel-Based Assay: Assay: Unless indicated otherwise, Tdp1 assays were performed in 20 ul mixtures containing 50 mM Tris-HCl, pH 8.0, 80 mM KCl, 2 mM EDTA, 1 mM dithiothreitol (DTT), and 40 ug/ml bovine serum albumin (BSA). For initial screening of Tdp1 inhibitors, 25 nM of 5'-32P-labeled substrate (D14Y) was reacted with 1 ng Tdp1 (~0.7 nM) in the absence or presence of inhibitor for 20 min at 25 C. Reactions were stopped by addition of 60 ul of gel loading buffer (98% (v/v) formamide, 1% (w/v) xylene cyanol, 1% (w/v) bromophenol blue). Twelve ul of aliquots were resolved in 20% denaturing polyacrylamide (AccuGel, National Diagnostics, Atlanta, Ga.) (19:1) gel containing 7 M urea. After drying, gels were exposed overnight to PhosphorImager screens (Molecular Dynamics, Sunnyvale, Calif.). Screens were scanned, and images were obtained with the Molecular Dynamics software (Sunnyvale, Calif.). Densitometry analyses were performed using ImageQuant 5.2 software package.
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 637.6, ALogP 0.88, HBA 12, HBD 9, PSA 254.26, QED 0.15
Compound (SMILES): COC(C)(C)C1CCCCN1C(=O)[C@@H]1CNCC12CCCc1ccccc12
InChIKey: VZSJSTNSKJKXPA-UDTLNKQYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: End Point Electrochemiluminescence (ECL) Assay: A homogeneous end point electrochemiluminescence (ECL) assay is performed using a biotinylated BACE substrate. The Km of the substrate is approximated at 50 uM. A typical reaction contains approximately 0.6 nM enzyme, 0.25 uM of the substrate, and buffer (50 mM Pipes, pH 6.5, 0.1 mg/ml BSA, 0.2% CHAPS, 15 mM EDTA and 1 mM deferoxamine) in a total reaction volume of 100 ul. The reaction proceeds for 1-2 hrs and is then stopped by the addition of 150 uL of a quench cocktail solution (25 ul M Tris-HCl, pH 8.0, 50 ul INC buffer (2% BSA, 0.2% Tween-20 and 0.05% sodium azide diluted in Phosphate buffered saline (PBS) plus 75 uL PBS), containing Streptavidin coated magnetic beads and ruthenylated antibody which specifically recognizes the C-terminal residue of the product. The samples are subjected to M-384 (Igen Inc., Gaithersburg, Md.) analysis. Under these conditions, less than 10% of substrate is processed by BACE 1. The enzyme used in these studies is soluble (transmembrane domain and cytoplasmic extension excluded) human protein produced in a baculovirus expression system. To measure the inhibitory potency for compounds, 10 concentrations of inhibitors are prepared starting from 200 uM with three fold series dilution. Solutions of the inhibitor in DMSO are included in the reaction mixture (final DMSO concentration is 10%). All experiments are conducted at rt using the standard reaction conditions described above. To determine the IC50 of the compound, a four parameter equation is used for curve fitting. The errors in reproducing the dissociation constants are typically less than two-fold.Â  In particular, the compounds of the following examples had activity in inhibiting the beta-secretase enzyme in the aforementioned assay, generally with an IC50 from about 1 nM to 200 uM. Such a result is indicative of the intrinsic activity of the compounds in use as inhibitors of beta-secretase enzyme activity.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.54, ALogP 3.29, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): O=C([C@@H]1CNC[C@]12CCc1cc(Br)ccc12)N1CCC(c2ccccc2)CC1
InChIKey: OYCCZVYNVGVLPV-UPVQGACJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Electrochemiluminescence (ECL) Assay: A homogeneous end point electrochemiluminescence (ECL) assay is performed using a biotinylated BACE substrate. The Km of the substrate is approximated at 50 uM. A typical reaction contains approximately 0.6 nM enzyme, 0.25 uM of the substrate, and buffer (50 mM Pipes, pH 6.5, 0.1 mg/ml BSA, 0.2% CHAPS, 15 mM EDTA and 1 mM deferoxamine) in a total reaction volume of 100 ul. The reaction proceeds for 1-2 hrs and is then stopped by the addition of 150 uL of a quench cocktail solution (25 ul M Tris-HCl, pH 8.0, 50 ul INC buffer (2% BSA, 0.2% Tween-20 and 0.05% sodium azide diluted in Phosphate buffered saline (PBS) plus 75 uL PBS), containing Streptavidin coated magnetic beads and ruthenylated antibody which specifically recognizes the C-terminal residue of the product. The samples are subjected to M-384 (Igen Inc., Gaithersburg, MD) analysis. Under these conditions, less than 10% of substrate is processed by BACE 1.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439.4, ALogP 4.26, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3nc4ccncc4o3)C[C@H]2CS1
InChIKey: OTIZLFDINUQJQA-FUVFPRGESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.43, ALogP 3.54, HBA 7, HBD 1, PSA 86.53, QED 0.71
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cncnc3)C[C@H]2CS1
InChIKey: AGVSEJHWLJHZMN-CXMBCZLWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 362.4, ALogP 2.79, HBA 6, HBD 1, PSA 73.39, QED 0.89
Compound (SMILES): COc1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)ccn1
InChIKey: MISNYDXFQSWHAX-MOFZMDFASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 391.44, ALogP 3.4, HBA 6, HBD 1, PSA 69.73, QED 0.87
Compound (SMILES): COc1cncc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)c1
InChIKey: UHEMQQDCLNXFOB-WILYLXEWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 391.44, ALogP 3.4, HBA 6, HBD 1, PSA 69.73, QED 0.87
Compound (SMILES): Cc1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)ccn1
InChIKey: XKJDNQQRKWLMAK-IRWQIABSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 375.44, ALogP 3.7, HBA 5, HBD 1, PSA 60.5, QED 0.87
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ccc4nccn4c3)C[C@H]2CS1
InChIKey: SREYUNASIGFXOS-ZLXGRDSLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 400.45, ALogP 3.65, HBA 6, HBD 1, PSA 64.91, QED 0.71
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cncc(F)c3)C[C@H]2CS1
InChIKey: WWPKMTNUNPCENN-LSKLOWJMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 379.41, ALogP 3.53, HBA 5, HBD 1, PSA 60.5, QED 0.87
Compound (SMILES): Cn1nc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)cc1F
InChIKey: YSSIVDQDOKWLPW-YCELRVBUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 382.41, ALogP 2.87, HBA 6, HBD 1, PSA 65.43, QED 0.87
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ccc(F)cn3)C[C@H]2CS1
InChIKey: BBOFAVQZLDSRAM-HIIUDZQISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 379.41, ALogP 3.53, HBA 5, HBD 1, PSA 60.5, QED 0.87
Compound (SMILES): Cn1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)ccc1=O
InChIKey: BLDFPKAMXFBXMA-MOFZMDFASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 391.44, ALogP 2.7, HBA 6, HBD 1, PSA 69.61, QED 0.85
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cn4cccnc4n3)C[C@H]2CS1
InChIKey: JCIKHUXHSBSJFB-MAAWUACBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 401.44, ALogP 3.04, HBA 7, HBD 1, PSA 77.8, QED 0.71
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cnn(CC(F)(F)F)c3)C[C@H]2CS1
InChIKey: PESSOXMFWBNOSU-CXMBCZLWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 432.42, ALogP 3.76, HBA 6, HBD 1, PSA 65.43, QED 0.75
Compound (SMILES): Cc1nc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)no1
InChIKey: ULVIMNOZDYOJLV-VAHXTSCQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 366.39, ALogP 2.69, HBA 7, HBD 1, PSA 86.53, QED 0.88
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1
InChIKey: BWTUQMLQTUOVBH-IRWQIABSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 375.44, ALogP 3.7, HBA 5, HBD 1, PSA 60.5, QED 0.87
Compound (SMILES): Cn1cc(F)c([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1
InChIKey: JCKADNLKXNAZNU-YCELRVBUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 382.41, ALogP 2.87, HBA 6, HBD 1, PSA 65.43, QED 0.87
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3nc4cnccc4o3)C[C@H]2CS1
InChIKey: MCIIOYNNPPTDHU-KEMVTONXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 402.43, ALogP 3.54, HBA 7, HBD 1, PSA 86.53, QED 0.71
Compound (SMILES): COc1cnc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)nc1
InChIKey: OAQHRRNHJUTEMP-VDYXNGCNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 392.43, ALogP 2.8, HBA 7, HBD 1, PSA 82.62, QED 0.86
Compound (SMILES): Cn1ncc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1
InChIKey: RHOCNDGDVTUWRH-JNHRWOMLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 365.41, ALogP 2.13, HBA 7, HBD 1, PSA 78.32, QED 0.88
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3nc(C(F)F)co3)C[C@H]2CS1
InChIKey: LOMSVYYCZMWWKZ-LCUABVJFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 401.39, ALogP 3.93, HBA 6, HBD 1, PSA 73.64, QED 0.79
Compound (SMILES): Cc1ncc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1
InChIKey: NXWRDGYXAULZIN-XZOAIXRZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 376.43, ALogP 3.1, HBA 6, HBD 1, PSA 73.39, QED 0.87
Compound (SMILES): Cn1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)nn1
InChIKey: YRPCKZFYHRQIQN-JNHRWOMLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 365.41, ALogP 2.13, HBA 7, HBD 1, PSA 78.32, QED 0.88
Compound (SMILES): N#Cc1coc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1
InChIKey: KBYFSXJKVKUVGM-YCELRVBUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 376.39, ALogP 2.86, HBA 7, HBD 1, PSA 97.43, QED 0.87
Compound (SMILES): Cc1cnc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1
InChIKey: VHXQPAJVUGIRHC-LSKLOWJMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 376.43, ALogP 3.1, HBA 6, HBD 1, PSA 73.39, QED 0.87
Compound (SMILES): Cc1cnc([C@@H]2C[C@@H]3CSC(N)=N[C@]3(c3ccc(F)cc3F)CO2)cn1
InChIKey: VHXQPAJVUGIRHC-DPZKZMLUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 376.43, ALogP 3.1, HBA 6, HBD 1, PSA 73.39, QED 0.87
Compound (SMILES): CCOc1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)nn1C
InChIKey: PMRJAYAEJLYNNV-MAAWUACBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 408.47, ALogP 3.13, HBA 7, HBD 1, PSA 74.66, QED 0.84
Compound (SMILES): O=C(Nc1nc2ccc(Br)cc2s1)N1CCN(C(=O)c2cccc(F)c2)CC1
InChIKey: CFOSRSHKAHRGQK-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition Assay: The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixture (49 uL) containing 100 mM Tris-HCl (pH 8.0), 1 mM reduced glutathione, 0.1 mg/mL gamma-globulin, and human H-PGDS (q.s.), and a compound (final concentration: 0.01-100 uM) was preincubated at 25 C. for 5 minutes. Note that a DMSO solution (final concentration: 1%) was added to the solvent control group. Subsequently, 1 uL of [14C] prostaglandin H2 (final concentration: 10 uM) was added to start the reaction. One minute after the start of the reaction, 250 uL of a reaction stopper solution (diethylether/methanol/1 M citric acid (30/4/1) at a temperature of -20 C. was added to stop the reaction. After the reaction was stopped, 50 uL of the upper layer portion (organic solvent phase) was applied to a TLC plate and developed at -20 C. for 45 minutes.
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 463.33, ALogP 4.19, HBA 4, HBD 1, PSA 65.54, QED 0.62
Compound (SMILES): Cc1cc2nc(NC(=O)N3CCN(C(=O)c4cccc(F)c4)CC3)sc2cc1C
InChIKey: FGOMBTJJMSKTFN-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition Assay: The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixture (49 uL) containing 100 mM Tris-HCl (pH 8.0), 1 mM reduced glutathione, 0.1 mg/mL gamma-globulin, and human H-PGDS (q.s.), and a compound (final concentration: 0.01-100 uM) was preincubated at 25 C. for 5 minutes. Note that a DMSO solution (final concentration: 1%) was added to the solvent control group. Subsequently, 1 uL of [14C] prostaglandin H2 (final concentration: 10 uM) was added to start the reaction. One minute after the start of the reaction, 250 uL of a reaction stopper solution (diethylether/methanol/1 M citric acid (30/4/1) at a temperature of -20 C. was added to stop the reaction. After the reaction was stopped, 50 uL of the upper layer portion (organic solvent phase) was applied to a TLC plate and developed at -20 C. for 45 minutes.
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 412.49, ALogP 4.04, HBA 4, HBD 1, PSA 65.54, QED 0.69
Compound (SMILES): Cc1ccc2nc(NC(=O)N3CCN(C(=O)c4cccc(F)c4)CC3)sc2c1
InChIKey: HAVAPNGNRHSMFI-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibiting Action: The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixture (49 μL) containing 100 mM Tris-HCl (pH 8.0), 1 mM reduced glutathione, 0.1 mg/mL γ-globulin, and human H-PGDS (q.s.), and a compound (final concentration: 0.01-100 μM) was preincubated at 25C. for 5 minutes. A DMSO solution (final concentration: 1%) was added to the solvent control group. Subsequently, 1 μL of [14C] prostaglandin H2 (final concentration: 10 μM) was added to start the reaction. One minute after the start of the reaction, 250 μL of a reaction stop solution (diethylether/methanol/1 M citric acid (30/4/1) at a temperature of −20C. was added to stop the reaction. After the reaction was stopped, 50 μL of the upper-layer portion (organic solvent layer) was applied to a TLC plate and developed at −20C. for 45 minutes (developing solvent: diethylether/methanol/acetic acid (90/2/1)).
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 398.46, ALogP 3.73, HBA 4, HBD 1, PSA 65.54, QED 0.72
Compound (SMILES): COc1ccc2nc(NC(=O)N3CCN(C(=O)c4cccc(F)c4)CC3)sc2c1
InChIKey: LOALUDBNYIAWTL-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibiting Action: The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixture (49 μL) containing 100 mM Tris-HCl (pH 8.0), 1 mM reduced glutathione, 0.1 mg/mL γ-globulin, and human H-PGDS (q.s.), and a compound (final concentration: 0.01-100 μM) was preincubated at 25C. for 5 minutes. A DMSO solution (final concentration: 1%) was added to the solvent control group. Subsequently, 1 μL of [14C] prostaglandin H2 (final concentration: 10 μM) was added to start the reaction. One minute after the start of the reaction, 250 μL of a reaction stop solution (diethylether/methanol/1 M citric acid (30/4/1) at a temperature of −20C. was added to stop the reaction. After the reaction was stopped, 50 μL of the upper-layer portion (organic solvent layer) was applied to a TLC plate and developed at −20C. for 45 minutes (developing solvent: diethylether/methanol/acetic acid (90/2/1)).
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 414.46, ALogP 3.43, HBA 5, HBD 1, PSA 74.77, QED 0.71
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)N1CCN(C(=O)c2cccc(F)c2)CC1
InChIKey: VQTQJTNJENBEND-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibiting Action: The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixture (49 μL) containing 100 mM Tris-HCl (pH 8.0), 1 mM reduced glutathione, 0.1 mg/mL γ-globulin, and human H-PGDS (q.s.), and a compound (final concentration: 0.01-100 μM) was preincubated at 25C. for 5 minutes. A DMSO solution (final concentration: 1%) was added to the solvent control group. Subsequently, 1 μL of [14C] prostaglandin H2 (final concentration: 10 μM) was added to start the reaction. One minute after the start of the reaction, 250 μL of a reaction stop solution (diethylether/methanol/1 M citric acid (30/4/1) at a temperature of −20C. was added to stop the reaction. After the reaction was stopped, 50 μL of the upper-layer portion (organic solvent layer) was applied to a TLC plate and developed at −20C. for 45 minutes (developing solvent: diethylether/methanol/acetic acid (90/2/1)).
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 418.88, ALogP 4.08, HBA 4, HBD 1, PSA 65.54, QED 0.68