lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncccc1-c1c(C(N)=O)sc2cnc(Nc3cc(C)c(N4CCN(C)CC4)cc3OC(C)C)nc12
InChIKey: OFVDSACHDVLZDS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 547.69, ALogP 4.45, HBA 10, HBD 2, PSA 118.73, QED 0.33
Compound (SMILES): Cc1occc1-c1c(C(N)=O)sc2cnc(Nc3ccc(C4CCN(C)CC4)cc3OC(C)C)nc12
InChIKey: AJFZJAOHDZVTMM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 505.64, ALogP 5.7, HBA 8, HBD 2, PSA 106.51, QED 0.33
Compound (SMILES): COc1ccccc1-c1c(C(N)=O)sc2cnc(Nc3cc(C)c(N4CCC(N(C)C)C4)cc3OC(C)C)nc12
InChIKey: MSPKZWJUTCZYAR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 560.72, ALogP 5.45, HBA 9, HBD 2, PSA 105.84, QED 0.28
Compound (SMILES): CCN1CCC(c2cc(Nc3ncc4sc(C(N)=O)c(-c5ccccc5OC(F)(F)F)c4n3)n(C(C)C)n2)CC1
InChIKey: KTZJURLNROBYIL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 573.65, ALogP 6.08, HBA 9, HBD 2, PSA 111.19, QED 0.26
Compound (SMILES): COc1ccccc1-c1c(C(N)=O)sc2cnc(Nc3ccc(-c4cnn(C)c4)cc3OC(C)C)nc12
InChIKey: URHVQJZEFHMQBZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 514.61, ALogP 5.4, HBA 9, HBD 2, PSA 117.18, QED 0.28
Compound (SMILES): COc1ncccc1-c1c(C(N)=O)sc2cnc(Nc3cc(F)c(C4CCN(C)CC4)cc3OC(C)C)nc12
InChIKey: JOSMUINAEBUKID-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 550.66, ALogP 5.34, HBA 9, HBD 2, PSA 115.49, QED 0.3
Compound (SMILES): COc1ncccc1-c1c(C(N)=O)sc2cnc(Nc3cc(C)c(-n4ccnc4C)cc3OC(C)C)nc12
InChIKey: GIPIAGYZUQYSGK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 529.63, ALogP 5.19, HBA 10, HBD 2, PSA 130.07, QED 0.28
Compound (SMILES): COc1ccccc1-c1c(C(N)=O)sc2cnc(Nc3ccc(CN4CCN(C)CC4)cc3OC(C)C)nc12
InChIKey: YUAGJCVZVLZRDP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 546.7, ALogP 4.74, HBA 9, HBD 2, PSA 105.84, QED 0.31
Compound (SMILES): COc1ccccc1-c1c(C(N)=O)sc2cnc(Nc3ccc(NC4CCOCC4)cc3OC(C)C)nc12
InChIKey: QFALLVRHZMVEMI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 533.65, ALogP 5.59, HBA 9, HBD 3, PSA 120.62, QED 0.25
Compound (SMILES): COc1ncc(F)cc1-c1c(C(N)=O)sc2cnc(Nc3cc(C4CCOCC4)nn3C(C)C)nc12
InChIKey: CCSIQADKGCYMNS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 511.58, ALogP 4.41, HBA 10, HBD 2, PSA 130.07, QED 0.37
Compound (SMILES): COc1ncccc1-c1c(C(N)=O)sc2cnc(Nc3cccc(N4CCN(C)CC4)c3OC(C)C)nc12
InChIKey: DRVZVFNOIVQRIO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 533.66, ALogP 4.14, HBA 10, HBD 2, PSA 118.73, QED 0.34
Compound (SMILES): COc1ccccc1-c1c(C(N)=O)sc2cnc(Nc3cc4c(cc3OC(C)C)N(C)C(=O)CCC4)nc12
InChIKey: FIIRQJNNELJJPZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 531.64, ALogP 5.3, HBA 8, HBD 2, PSA 119.67, QED 0.33
Compound (SMILES): COc1ccc(F)cc1-c1c(CO)sc2cnc(Nc3ccc(N4CCN(C)CC4)cc3OC(C)C)nc12
InChIKey: SWRGFJBGNAEJOY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 537.66, ALogP 5.28, HBA 9, HBD 2, PSA 82.98, QED 0.31
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2sc(C(C)(C)O)c(-c3ccccc3OC)c2n1
InChIKey: LDEBNXDPZBATHN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 519.67, ALogP 5.1, HBA 9, HBD 2, PSA 82.98, QED 0.35
Compound (SMILES): [C-]#[N+]c1cn(-c2ccc(C(=O)O)c(O)c2)c2cc(C)sc12
InChIKey: PESDKIQXGUJDRD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (manufactured by Wako pure chemical) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured by using a microplate reader SpectraMax Plus 384 (manufactured by Molecular device).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 298.32, ALogP 3.96, HBA 4, HBD 2, PSA 66.82, QED 0.7
Compound (SMILES): [C-]#[N+]c1cn(-c2ccc(C(=O)O)c(O)c2)c2ccsc12
InChIKey: GAOCTFRPQQUBJL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (manufactured by Wako pure chemical) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured by using a microplate reader SpectraMax Plus 384 (manufactured by Molecular device).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 284.3, ALogP 3.65, HBA 4, HBD 2, PSA 66.82, QED 0.71
Compound (SMILES): [C-]#[N+]c1cn(-c2ccc(C(=O)O)c(O)c2)c2cscc12
InChIKey: HOJLGRBOTLNXSA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (manufactured by Wako pure chemical) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured by using a microplate reader SpectraMax Plus 384 (manufactured by Molecular device).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 284.3, ALogP 3.65, HBA 4, HBD 2, PSA 66.82, QED 0.71
Compound (SMILES): [C-]#[N+]c1cn(-c2ccc(C(=O)O)c(O)c2)c2sc(Br)cc12
InChIKey: OTBAVDAOBGPABY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (manufactured by Wako pure chemical) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured by using a microplate reader SpectraMax Plus 384 (manufactured by Molecular device).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 363.19, ALogP 4.41, HBA 4, HBD 2, PSA 66.82, QED 0.66
Compound (SMILES): [C-]#[N+]c1cn(-c2ccc(C(=O)O)c(O)c2)c2sccc12
InChIKey: CEEORLUIZFWTRA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (manufactured by Wako pure chemical) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured by using a microplate reader SpectraMax Plus 384 (manufactured by Molecular device).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 284.3, ALogP 3.65, HBA 4, HBD 2, PSA 66.82, QED 0.71
Compound (SMILES): CCCN1CC[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: RYHSSLFLWNVLEE-IWSPIJDZSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: Ki = 14840 nM (pChEMBL 4.829999923706055)
Descriptors: MW 189.25, ALogP -0.82, HBA 4, HBD 3, PSA 63.93, QED 0.54
Compound (SMILES): CCCCCCCN1CC[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: QAGIKQNJARYAFD-JHJVBQTASA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: Ki = 17280 nM (pChEMBL 4.760000228881836)
Descriptors: MW 245.36, ALogP 0.75, HBA 4, HBD 3, PSA 63.93, QED 0.58
Compound (SMILES): CC(C)=CCN1CC[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IKIFNFUKNFLXAP-GMTAPVOTSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 215.29, ALogP -0.26, HBA 4, HBD 3, PSA 63.93, QED 0.57
Compound (SMILES): COCCN1CC[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: RYGRBZTWZWMEJY-IWSPIJDZSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 205.25, ALogP -1.58, HBA 5, HBD 3, PSA 73.16, QED 0.52
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CCN1Cc1ccccc1
InChIKey: VIRMPSRZNHLPQN-JHJVBQTASA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: Ki = 82990 nM (pChEMBL 4.079999923706055)
Descriptors: MW 237.3, ALogP -0.03, HBA 4, HBD 3, PSA 63.93, QED 0.69
Compound (SMILES): Cc1ccccc1CN1CC[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: ZAWXSYUXHQWEET-MGPQQGTHSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: Ki = 28790 nM (pChEMBL 4.539999961853027)
Descriptors: MW 251.33, ALogP 0.28, HBA 4, HBD 3, PSA 63.93, QED 0.72
Compound (SMILES): Cc1cccc(CN2CC[C@@H](O)[C@H](O)[C@H]2CO)c1
InChIKey: DEXCMPQLWZPZKK-MGPQQGTHSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: Ki = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 251.33, ALogP 0.28, HBA 4, HBD 3, PSA 63.93, QED 0.72
Compound (SMILES): Cc1ccc(CN2CC[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIKey: HWRLQFPIOIKGHL-MGPQQGTHSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: Ki = 53720 nM (pChEMBL 4.269999980926514)
Descriptors: MW 251.33, ALogP 0.28, HBA 4, HBD 3, PSA 63.93, QED 0.72
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CCN1Cc1ccc(F)cc1
InChIKey: ZPLNOVGGBCOWNK-JHJVBQTASA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: EC50 = 70600 nM (pChEMBL 4.150000095367432)
Descriptors: MW 255.29, ALogP 0.11, HBA 4, HBD 3, PSA 63.93, QED 0.72
Compound (SMILES): Nc1ccc(CN2CC[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIKey: NFHWNRYACGOHPT-JHJVBQTASA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: Ki = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 252.31, ALogP -0.44, HBA 5, HBD 4, PSA 89.95, QED 0.55
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CCN1CCc1ccccc1
InChIKey: QLWIXCJYZNKSAT-MGPQQGTHSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: Ki = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 251.33, ALogP 0.02, HBA 4, HBD 3, PSA 63.93, QED 0.71
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CCN1CC1CCOCC1
InChIKey: MLPIXZXRFTUVIQ-IJLUTSLNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: Ki = 20390 nM (pChEMBL 4.690000057220459)
Descriptors: MW 245.32, ALogP -0.8, HBA 5, HBD 3, PSA 73.16, QED 0.61
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CCN1CC1CCNCC1
InChIKey: YODJAHWTYVNDKE-IJLUTSLNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 244.33, ALogP -1.23, HBA 5, HBD 4, PSA 75.96, QED 0.5
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CCN1Cc1ccco1
InChIKey: ZGEZOMHNEXAVDD-GMTAPVOTSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: EC50 = 65600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 227.26, ALogP -0.43, HBA 5, HBD 3, PSA 77.07, QED 0.65
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CCN1Cc1cccs1
InChIKey: ISAOYVIHYXORAH-GMTAPVOTSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: Ki = 11420 nM (pChEMBL 4.940000057220459)
Descriptors: MW 243.33, ALogP 0.04, HBA 5, HBD 3, PSA 63.93, QED 0.7
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CCN1Cc1ccncc1
InChIKey: KMSQTUBWNNZBRF-IJLUTSLNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: Ki = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 238.29, ALogP -0.63, HBA 5, HBD 3, PSA 76.82, QED 0.65
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CCN1CC1CCCC1
InChIKey: YMJQGMYJUACLOH-IJLUTSLNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: Ki = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 229.32, ALogP -0.04, HBA 4, HBD 3, PSA 63.93, QED 0.64
Compound (SMILES): CC(C)CCCN1CC[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: PEXRHGIILBQHBC-IJLUTSLNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 231.34, ALogP 0.21, HBA 4, HBD 3, PSA 63.93, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CC[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIKey: HRFMLUWKWPJUPD-JHJVBQTASA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: Ki = 18630 nM (pChEMBL 4.730000019073486)
Descriptors: MW 282.3, ALogP -0.12, HBA 6, HBD 3, PSA 107.07, QED 0.52
Compound (SMILES): O=C(OCCOCCOC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: MAUAOJNKSXQAJL-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Fluorometric Plate Assay: To determine the efficacy of various synthesized PAI-1 inhibitor compounds, a fluorometric plate assay was carried out to measure the half maximal inhibitory concentration (IC50) of these compounds on recombinant active human PAI-1 in vitro. An IC50 is a measure of the effectiveness of a compound in inhibiting biological or biochemical function. Stated another way, IC50 represents the concentration of a drug that is required for 50% inhibition in vitro. The IC50 of various compounds was measured using a fluorometric plate assay as set out below, and the results are shown in Table 3.Recombinant active human PAI-1 (Molecular Innovations) (final 1 nM) was incubated for 15 min at 23 C. with increasing concentrations of each compound in 100 mM NaCl, 40 mM HEPES, 0.005% Tween-20, 10% DMSO, pH 7.8. Alternately, the assay has been carried out using low concentrations of DMSO (about 0.1% DMSO or less) in the buffer. In various aspects, the invention does not require a solvent, like DMSO.
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 410.33, ALogP 0.95, HBA 11, HBD 6, PSA 183.21, QED 0.21
Compound (SMILES): O=C(OCCCOC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: UFLYAELWCJRABW-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Fluorometric Plate Assay: To determine the efficacy of various synthesized PAI-1 inhibitor compounds, a fluorometric plate assay was carried out to measure the half maximal inhibitory concentration (IC50) of these compounds on recombinant active human PAI-1 in vitro. An IC50 is a measure of the effectiveness of a compound in inhibiting biological or biochemical function. Stated another way, IC50 represents the concentration of a drug that is required for 50% inhibition in vitro. The IC50 of various compounds was measured using a fluorometric plate assay as set out below, and the results are shown in Table 3.Recombinant active human PAI-1 (Molecular Innovations) (final 1 nM) was incubated for 15 min at 23 C. with increasing concentrations of each compound in 100 mM NaCl, 40 mM HEPES, 0.005% Tween-20, 10% DMSO, pH 7.8. Alternately, the assay has been carried out using low concentrations of DMSO (about 0.1% DMSO or less) in the buffer. In various aspects, the invention does not require a solvent, like DMSO.
Measurement: IC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 380.31, ALogP 1.32, HBA 10, HBD 6, PSA 173.98, QED 0.24
Compound (SMILES): O=C(OCCOC(=O)c1ccc(O)cc1O)c1ccc(O)cc1O
InChIKey: GBLHFCLALUAHGW-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Fluorometric Plate Assay: To determine the efficacy of various synthesized PAI-1 inhibitor compounds, a fluorometric plate assay was carried out to measure the half maximal inhibitory concentration (IC50) of these compounds on recombinant active human PAI-1 in vitro. An IC50 is a measure of the effectiveness of a compound in inhibiting biological or biochemical function. Stated another way, IC50 represents the concentration of a drug that is required for 50% inhibition in vitro. The IC50 of various compounds was measured using a fluorometric plate assay as set out below, and the results are shown in Table 3.Recombinant active human PAI-1 (Molecular Innovations) (final 1 nM) was incubated for 15 min at 23 C. with increasing concentrations of each compound in 100 mM NaCl, 40 mM HEPES, 0.005% Tween-20, 10% DMSO, pH 7.8. Alternately, the assay has been carried out using low concentrations of DMSO (about 0.1% DMSO or less) in the buffer. In various aspects, the invention does not require a solvent, like DMSO.
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 334.28, ALogP 1.52, HBA 8, HBD 4, PSA 133.52, QED 0.48
Compound (SMILES): O=C(c1cc(O)c(O)c(O)c1)N1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIKey: CDDFSXJZHYHISB-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Fluorometric Plate Assay: To determine the efficacy of various synthesized PAI-1 inhibitor compounds, a fluorometric plate assay was carried out to measure the half maximal inhibitory concentration (IC50) of these compounds on recombinant active human PAI-1 in vitro. An IC50 is a measure of the effectiveness of a compound in inhibiting biological or biochemical function. Stated another way, IC50 represents the concentration of a drug that is required for 50% inhibition in vitro. The IC50 of various compounds was measured using a fluorometric plate assay as set out below, and the results are shown in Table 3.Recombinant active human PAI-1 (Molecular Innovations) (final 1 nM) was incubated for 15 min at 23 C. with increasing concentrations of each compound in 100 mM NaCl, 40 mM HEPES, 0.005% Tween-20, 10% DMSO, pH 7.8. Alternately, the assay has been carried out using low concentrations of DMSO (about 0.1% DMSO or less) in the buffer. In various aspects, the invention does not require a solvent, like DMSO.
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 390.35, ALogP 0.52, HBA 8, HBD 6, PSA 162, QED 0.4
Compound (SMILES): O=C(O[C@@H]1CCC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C1)c1cc(O)c(O)c(O)c1
InChIKey: VQONGERHAUPNSO-TXEJJXNPSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Fluorometric Plate Assay: To determine the efficacy of various synthesized PAI-1 inhibitor compounds, a fluorometric plate assay was carried out to measure the half maximal inhibitory concentration (IC50) of these compounds on recombinant active human PAI-1 in vitro. An IC50 is a measure of the effectiveness of a compound in inhibiting biological or biochemical function. Stated another way, IC50 represents the concentration of a drug that is required for 50% inhibition in vitro. The IC50 of various compounds was measured using a fluorometric plate assay as set out below, and the results are shown in Table 3.Recombinant active human PAI-1 (Molecular Innovations) (final 1 nM) was incubated for 15 min at 23 C. with increasing concentrations of each compound in 100 mM NaCl, 40 mM HEPES, 0.005% Tween-20, 10% DMSO, pH 7.8. Alternately, the assay has been carried out using low concentrations of DMSO (about 0.1% DMSO or less) in the buffer. In various aspects, the invention does not require a solvent, like DMSO.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.37, ALogP 2.25, HBA 10, HBD 6, PSA 173.98, QED 0.32