lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](c1ccc(F)cc1)N1CC[C@]2(CC[C@H](O)CC2)OC1=O
InChIKey: KISLCTUGHYHTSA-YLQAJVPDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence Assay: In vitro inhibition of 11beta -HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665X10000/Em615).
Measurement: IC50 = 2381 nM (pChEMBL 5.619999885559082)
Descriptors: MW 307.37, ALogP 3.4, HBA 3, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@]2(CCN([C@@H](C)c3ccc(Br)cc3)C(=O)O2)CC1
InChIKey: YRGZOCLCGCHBIR-UVFQYZLESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence Assay: In vitro inhibition of 11beta -HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665X10000/Em615).
Measurement: IC50 = 1714 nM (pChEMBL 5.769999980926514)
Descriptors: MW 424.33, ALogP 4.84, HBA 4, HBD 0, PSA 55.84, QED 0.65
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)N1CC[C@]2(CC[C@](C)(O)CC2)OC1=O
InChIKey: FRSPWWOIEFEAEJ-DOPJRALCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence Assay: In vitro inhibition of 11beta -HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665X10000/Em615).
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 382.3, ALogP 4.42, HBA 3, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)N1CC[C@]2(CC[C@H](CO)CC2)OC1=O
InChIKey: VCHYATQYXUEHOP-SUNYJGFJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence Assay: In vitro inhibition of 11beta -HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665X10000/Em615).
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 382.3, ALogP 4.27, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): C[C@@H](c1ccc(OC(F)F)cc1)N1CC[C@]2(CC[C@H](O)CC2)OC1=O
InChIKey: CPGYHYFOIJKRGY-XAYKYTGQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence Assay: In vitro inhibition of 11beta -HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665X10000/Em615).
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 355.38, ALogP 3.87, HBA 4, HBD 1, PSA 59, QED 0.89
Compound (SMILES): C[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@]2(CC[C@H](O)CC2)OC1=O
InChIKey: GLQMGCYGKWSFQC-YLQAJVPDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence Assay: In vitro inhibition of 11beta -HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665X10000/Em615).
Measurement: IC50 = 1508 nM (pChEMBL 5.820000171661377)
Descriptors: MW 357.37, ALogP 4.28, HBA 3, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): C[C@@H](c1ccc(C2CC2)cc1)N1CC[C@]2(CC[C@H](O)CC2)OC1=O
InChIKey: WRMWLEQUISNYHQ-ADLFWFRXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence Assay: In vitro inhibition of 11beta -HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665X10000/Em615).
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 329.44, ALogP 4.14, HBA 3, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): C[C@@H](c1ccc(F)c(F)c1)N1CC[C@]2(CC[C@H](O)CC2)OC1=O
InChIKey: ANPSCENTGIXUEZ-PLQHRBFRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence Assay: In vitro inhibition of 11beta -HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665X10000/Em615).
Measurement: IC50 = 1855 nM (pChEMBL 5.730000019073486)
Descriptors: MW 325.36, ALogP 3.54, HBA 3, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)N1CC[C@]2(CC[C@@H](C(N)O)CC2)OC1=O
InChIKey: YAJPBBWILNGUKG-TZLNPGHBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence Assay: In vitro inhibition of 11beta -HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665X10000/Em615).
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 397.31, ALogP 3.56, HBA 4, HBD 2, PSA 75.79, QED 0.77
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)N1CC[C@]2(CC[C@@H](O)CC2)CC1=O
InChIKey: SLBPYUHSIKUGOW-OWQGQXMQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence Assay: In vitro inhibition of 11beta -HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665X10000/Em615).
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 366.3, ALogP 4.05, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): CC(C)(c1ccc(Br)cc1)N1CC[C@]2(CC[C@H](O)CC2)OC1=O
InChIKey: XCDZHSCPNZHJNG-RHNCMZPLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence Assay: In vitro inhibition of 11beta -HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665X10000/Em615).
Measurement: IC50 = 1158 nM (pChEMBL 5.940000057220459)
Descriptors: MW 382.3, ALogP 4.2, HBA 3, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): C[C@@H](c1ccc2ccccc2c1)N1CC[C@]2(CC[C@H](O)CC2)OC1=O
InChIKey: PWBBXNGZOQJRAB-PAXLWEDBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence Assay: In vitro inhibition of 11beta -HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665X10000/Em615).
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 339.44, ALogP 4.42, HBA 3, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): O=C1O[C@]2(CCN1[C@H]1CCc3ccccc31)CC[C@H](O)CC2
InChIKey: CZLDGQAQAVILDG-QILLFSRXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence Assay: In vitro inhibition of 11beta -HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665X10000/Em615).
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 301.39, ALogP 3.19, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): C[C@@H](c1ccccc1)N1CC[C@]2(CC[C@H](O)CC2)OC1=O
InChIKey: YMIDCXIECWAECW-JLJPHGGASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence Assay: In vitro inhibition of 11beta -HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665X10000/Em615).
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 289.38, ALogP 3.26, HBA 3, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): COc1cccc([C@H](C)N2CC[C@]3(CC[C@H](O)CC3)OC2=O)c1
InChIKey: QXWYZTIVWGYMFA-DHSIGJKJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence Assay: In vitro inhibition of 11beta -HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665X10000/Em615).
Measurement: IC50 = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 319.4, ALogP 3.27, HBA 4, HBD 1, PSA 59, QED 0.93
Compound (SMILES): C[C@@H](c1ccc(C(F)F)cc1)N1CC[C@]2(CC[C@H](O)CC2)OC1=O
InChIKey: NHRGOCYEWILMIK-XLWVJDPXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence Assay: In vitro inhibition of 11beta -HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665X10000/Em615).
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 339.38, ALogP 4.2, HBA 3, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): CC[C@@H](c1ccc(Cl)cc1)N1CC[C@]2(CC[C@H](O)CC2)OC1=O
InChIKey: XEPJSHYYJZXMKE-XYJFISCASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence Assay: In vitro inhibition of 11beta -HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665X10000/Em615).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 337.85, ALogP 4.31, HBA 3, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): C[C@@H](c1ccc(C(C)(C)C)cc1)N1CC[C@]2(CC[C@H](O)CC2)OC1=O
InChIKey: ZLEGXEBIYCCXEM-UQASEVPWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence Assay: In vitro inhibition of 11beta -HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665X10000/Em615).
Measurement: IC50 = 1866 nM (pChEMBL 5.730000019073486)
Descriptors: MW 345.48, ALogP 4.56, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): C[C@@H](c1ccc(OC(F)(F)F)cc1)N1CC[C@]2(CC[C@H](O)CC2)OC1=O
InChIKey: RALZHIAZIOGKOW-RVSPLBMKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence Assay: In vitro inhibition of 11beta -HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665X10000/Em615).
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.37, ALogP 4.16, HBA 4, HBD 1, PSA 59, QED 0.86
Compound (SMILES): C[C@@H](c1ccccc1Cl)N1CC[C@]2(CC[C@H](O)CC2)OC1=O
InChIKey: JXVLNVQEXPKIDB-GDZNZVCISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence Assay: In vitro inhibition of 11beta -HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665X10000/Em615).
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 323.82, ALogP 3.92, HBA 3, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): CC[C@@H](c1ccc(OC)cc1)N1CC[C@]2(CC[C@H](O)CC2)OC1=O
InChIKey: KZLCGDKLCCEGFM-VDZJLULYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence Assay: In vitro inhibition of 11beta -HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665X10000/Em615).
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 333.43, ALogP 3.66, HBA 4, HBD 1, PSA 59, QED 0.91
Compound (SMILES): CC[C@@H](c1ccc(C)cc1)N1CC[C@]2(CC[C@H](O)CC2)OC1=O
InChIKey: PUWQLJDMEBGBFE-JENIJYKNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence Assay: In vitro inhibition of 11beta -HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665X10000/Em615).
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 317.43, ALogP 3.96, HBA 3, HBD 1, PSA 49.77, QED 0.92
Compound (SMILES): O=C1O[C@]2(CCN1C1(c3ccc(Br)cc3)CC1)CC[C@H](O)CC2
InChIKey: QPUWFWQGERGURS-WOVMCDHWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence Assay: In vitro inhibition of 11beta -HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665X10000/Em615).
Measurement: IC50 = 2525 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.28, ALogP 3.95, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CC[C@@H](c1ccccc1)N1CC[C@]2(CC[C@H](O)CC2)OC1=O
InChIKey: WREWWSPDVPIUDG-XYJFISCASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence Assay: In vitro inhibition of 11beta -HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665X10000/Em615).
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 303.4, ALogP 3.65, HBA 3, HBD 1, PSA 49.77, QED 0.93
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N1CC[C@]2(CC[C@H](O)CC2)NC1=O
InChIKey: DFXKFJFJYXFSCR-YLQAJVPDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence Assay: In vitro inhibition of 11beta -HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665X10000/Em615).
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 322.84, ALogP 3.49, HBA 2, HBD 2, PSA 52.57, QED 0.88
Compound (SMILES): CC1C=CC=C1C(=O)N1CCN(C(=O)NC2CCN(c3ccc(C(=O)O)cc3)CC2)CC1
InChIKey: LVDBZNXFTRKCRA-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 438.53, ALogP 2.34, HBA 4, HBD 2, PSA 93.19, QED 0.75
Compound (SMILES): CC1C=CC=C1C(=O)N1CCN(C(=O)NC2CCN(c3ccc(C(=O)NCCN4CCOCC4)cc3)CC2)CC1
InChIKey: XVEYLKHFXAXMPA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 550.7, ALogP 1.7, HBA 6, HBD 2, PSA 97.46, QED 0.54
Compound (SMILES): CC1C=CC=C1C(=O)N1CCN(C(=O)NC2CCN(c3ccc(C(=O)N4CCOCC4)cc3)CC2)CC1
InChIKey: MIIACXQQDWAHCE-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 507.64, ALogP 2.11, HBA 5, HBD 1, PSA 85.43, QED 0.67
Compound (SMILES): CC1C=CC=C1C(=O)N1CCN(C(=O)NC2CCN(c3ccc(C(=O)N4CCCCC4)cc3)CC2)CC1
InChIKey: XEAIJIYYGAYXPA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 505.66, ALogP 3.27, HBA 4, HBD 1, PSA 76.2, QED 0.68
Compound (SMILES): CC1C=CC=C1C(=O)N1CCN(C(=O)NC2CCN(c3ccc(C(=O)N4CCCC4)cc3)CC2)CC1
InChIKey: WBBZBNDGTMIPPR-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 491.64, ALogP 2.88, HBA 4, HBD 1, PSA 76.2, QED 0.7
Compound (SMILES): CC1C=CC=C1C(=O)N1CCN(C(=O)NC2CCN(c3ccc(CCn4ccnn4)cc3)CC2)CC1
InChIKey: DGMZYMWQUFSGIC-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.62, ALogP 2.48, HBA 6, HBD 1, PSA 86.6, QED 0.67
Compound (SMILES): Cc1nc(C)n(CCCc2ccc(N3CCC(NC(=O)N4CCN(C(=O)C5=CC=CC5C)CC4)CC3)cc2)n1
InChIKey: IGZZVSIUJUMJGN-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 531.71, ALogP 3.48, HBA 6, HBD 1, PSA 86.6, QED 0.59
Compound (SMILES): CC1C=CC=C1C(=O)N1CCN(C(=O)NC2CCN(c3ccc(CCCn4ccnn4)cc3)CC2)CC1
InChIKey: HVXLKGLWRYLXLH-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 503.65, ALogP 2.87, HBA 6, HBD 1, PSA 86.6, QED 0.63
Compound (SMILES): CCC1C=CC=C1C(=O)N1CCN(C(=O)NC2CCN(c3ccc(C(=O)NCCN4CCOCC4)cc3)CC2)CC1
InChIKey: KKFVMROCXUQOLL-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 564.73, ALogP 2.09, HBA 6, HBD 2, PSA 97.46, QED 0.5
Compound (SMILES): CCC1C=CC=C1C(=O)N1CCN(C(=O)NC2CCN(c3ccc(CCn4ccnn4)cc3)CC2)CC1
InChIKey: WKHWCLMRUHFOPT-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 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 503.65, ALogP 2.87, HBA 6, HBD 1, PSA 86.6, QED 0.63
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(N2CCC(NC(=O)N3CCN(C(=O)c4ccc[nH]4)CC3)CC2)cc1
InChIKey: LFUMESUYPVIAMD-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 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 537.67, ALogP 1.21, HBA 6, HBD 3, PSA 113.25, QED 0.49
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(C(=O)NC3CCN(c4ccc(C(=O)NCCN5CCOCC5)cc4)CC3)CC2)[nH]1
InChIKey: XKNZPVJWNXIRHQ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 565.72, ALogP 1.83, HBA 6, HBD 3, PSA 113.25, QED 0.47
Compound (SMILES): Cn1ccc(C(=O)N2CCN(C(=O)NC3CCN(c4ccc(C(=O)NCCN5CCOCC5)cc4)CC3)CC2)c1
InChIKey: VOWHNTVVDVABKT-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 551.69, ALogP 1.22, HBA 7, HBD 2, PSA 102.39, QED 0.54