lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)N1CC[C@]2(CC[C@H](O)CC2)OC1=O
InChIKey: RYGMPMRNJZJRCP-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 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.27, ALogP 4.03, HBA 3, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)N1CC[C@@]2(CC[C@H](O)C2)OC1=O
InChIKey: PBKZQTKWICVGPX-HZUKXOBISA-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 354.24, ALogP 3.64, HBA 3, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@@]2(CC[C@H](O)C2)OC1=O
InChIKey: XUWZHNIUAHKYPJ-WQFQCULDSA-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 = 2651 nM (pChEMBL 5.579999923706055)
Descriptors: MW 382.46, ALogP 3.24, HBA 5, HBD 1, PSA 71.77, QED 0.88
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(C(=O)N(C)C)nc2)cc1)N1CC[C@@]2(CC[C@H](O)C2)OC1=O
InChIKey: GCLKTSMYGMLECP-GSMBIVSISA-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 = 1279 nM (pChEMBL 5.889999866485596)
Descriptors: MW 423.51, ALogP 3.64, HBA 5, HBD 1, PSA 82.97, QED 0.81
Compound (SMILES): C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@@]2(CC[C@@H](O)C2)OC1=O
InChIKey: XUWZHNIUAHKYPJ-VQPPSCEASA-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 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 382.46, ALogP 3.24, HBA 5, HBD 1, PSA 71.77, QED 0.88
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)N1CCC2(CCC(=O)CC2)OC1=O
InChIKey: BVXQZGIOWDTFFV-LBPRGKRZSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 366.25, ALogP 4.23, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): C[C@@H](c1ccc(-c2ccn(C3CC3)c(=O)c2)cc1)N1CC[C@]2(CC[C@@H](O)C2)OC1=O
InChIKey: UNKLHCMKXASOIS-FBOFTVOISA-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 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 408.5, ALogP 4.04, HBA 5, HBD 1, PSA 71.77, QED 0.83
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)nc2)cc1)N1CC[C@]2(CC[C@@H](O)C2)OC1=O
InChIKey: GSSWVCZFLUIOHD-GANZUKCXSA-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 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 435.52, ALogP 3.45, HBA 5, HBD 2, PSA 105.75, QED 0.75
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(C(=O)N(C)C)nc2)cc1)N1CC[C@]2(CC[C@@H](O)C2)OC1=O
InChIKey: GCLKTSMYGMLECP-GANZUKCXSA-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 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 423.51, ALogP 3.64, HBA 5, HBD 1, PSA 82.97, QED 0.81
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)N1CC[C@]2(CC[C@@H](O)CC2)OC1=O
InChIKey: RYGMPMRNJZJRCP-NUTKFTJISA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 368.27, ALogP 4.03, HBA 3, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CCC2(CCC3(CC2)OCC(C)(C)CO3)OC1=O
InChIKey: ZXAJDVGVAOOAMU-FQEVSTJZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.61, ALogP 5.04, HBA 6, HBD 0, PSA 70, QED 0.62
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(C(=O)N(C)C)nc2)cc1)N1CCC2(CCC3(CC2)OCC(C)(C)CO3)OC1=O
InChIKey: CIYKNTRRGIPVTP-NRFANRHFSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.66, ALogP 5.44, HBA 6, HBD 0, PSA 81.2, QED 0.53
Compound (SMILES): C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CCC2(CCC(=O)CC2)OC1=O
InChIKey: RCBSUKMSWUJBDQ-INIZCTEOSA-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 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 394.47, ALogP 3.84, HBA 5, HBD 0, PSA 68.61, QED 0.79
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(C(=O)N(C)C)nc2)cc1)N1CCC2(CCC(=O)CC2)OC1=O
InChIKey: ZJSYFCPQABWZGZ-KRWDZBQOSA-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 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 435.52, ALogP 4.24, HBA 5, HBD 0, PSA 79.81, QED 0.72
Compound (SMILES): C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@]2(CC[C@H](O)CC2)OC1=O
InChIKey: IEGNJDCOQICDJD-ITSWEJNFSA-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 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 396.49, ALogP 3.63, HBA 5, HBD 1, PSA 71.77, QED 0.86
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(C(=O)N(C)C)nc2)cc1)N1CC[C@]2(CC[C@H](O)CC2)OC1=O
InChIKey: QXPDKTPQLBKAFT-SBJAYZTMSA-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 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 437.54, ALogP 4.03, HBA 5, HBD 1, PSA 82.97, QED 0.78
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)N1CC[C@@]2(CCCC3(C2)OCCO3)OC1=O
InChIKey: AUYGDDDAFWMFKL-KBXCAEBGSA-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 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.31, ALogP 4.41, HBA 4, HBD 0, PSA 48, QED 0.73
Compound (SMILES): C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@]2(CCCC3(C2)OCCO3)OC1=O
InChIKey: ICCBJVLUCAVZMA-UUOWRZLLSA-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 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 438.52, ALogP 4.01, HBA 6, HBD 0, PSA 70, QED 0.72
Compound (SMILES): C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@@]2(CCCC3(C2)OCCO3)OC1=O
InChIKey: ICCBJVLUCAVZMA-MHECFPHRSA-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 = 2502 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.52, ALogP 4.01, HBA 6, HBD 0, PSA 70, QED 0.72
Compound (SMILES): C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@@]2(CCCC(O)C2)OC1=O
InChIKey: NWMYNQMBXIAULK-MEUPWITMSA-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 396.49, ALogP 3.63, HBA 5, HBD 1, PSA 71.77, QED 0.86
Compound (SMILES): C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@]2(CCCC(O)C2)OC1=O
InChIKey: NWMYNQMBXIAULK-UHHIRSBGSA-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 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 396.49, ALogP 3.63, HBA 5, HBD 1, PSA 71.77, QED 0.86
Compound (SMILES): Cc1ccc([C@H](C)N2CC[C@]3(CCCC4(C3)OCCO4)OC2=O)cc1
InChIKey: CAQDIRWACNCJMG-LPHOPBHVSA-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 345.44, ALogP 3.95, HBA 4, HBD 0, PSA 48, QED 0.81
Compound (SMILES): Cc1ccc([C@H](C)N2CCC3(CCC4(CC3)OCC(C)(C)CO4)OC2=O)cc1
InChIKey: XOIFXDPMUCNNDK-SFHVURJKSA-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 = 1948 nM (pChEMBL 5.710000038146973)
Descriptors: MW 387.52, ALogP 4.98, HBA 4, HBD 0, PSA 48, QED 0.72
Compound (SMILES): Cc1ccc([C@H](C)N2CCC3(CCC(=O)CC3)OC2=O)cc1
InChIKey: LHGUORVRVZDKTM-AWEZNQCLSA-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 301.39, ALogP 3.78, HBA 3, HBD 0, PSA 46.61, QED 0.83
Compound (SMILES): COc1ccc([C@H](C)N2CCC3(CCC(=O)CC3)OC2=O)cc1
InChIKey: RXFRTKBKGRJBNG-ZDUSSCGKSA-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 317.39, ALogP 3.48, HBA 4, HBD 0, PSA 55.84, QED 0.86
Compound (SMILES): Cc1cn2nc(-c3ccn4c(-c5cc(NC(=O)NCC(F)(F)F)cc(OC(C)C)c5)cnc4c3)sc2n1
InChIKey: YYEPRQYYBGHDEV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 529.55, ALogP 5.55, HBA 8, HBD 2, PSA 97.85, QED 0.3
Compound (SMILES): O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4nnc(NC5CC5)s4)ccn23)c1
InChIKey: IBSMXTBTUWUZJT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 473.48, ALogP 4.78, HBA 7, HBD 3, PSA 96.24, QED 0.37
Compound (SMILES): O=C(NCC(F)(F)F)Nc1cc(F)cc(-c2cnc3cc(-c4ccnc(C(F)(F)F)n4)ccn23)c1
InChIKey: COMBMRSHENDVOL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 498.36, ALogP 5.3, HBA 5, HBD 2, PSA 84.21, QED 0.37
Compound (SMILES): COc1cc(NC(=O)NCC(F)(F)F)cc(-c2cnc3cc(-c4ncc(F)c(N)n4)ccn23)c1
InChIKey: WDJDNWFBRRGBHQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 475.41, ALogP 3.87, HBA 7, HBD 3, PSA 119.46, QED 0.38
Compound (SMILES): N#Cc1ccnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1
InChIKey: QQCUFVDFKQQNNV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 437.39, ALogP 4.01, HBA 6, HBD 2, PSA 108, QED 0.5
Compound (SMILES): N#Cc1ccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nn1
InChIKey: SPYAVYXITOMQDI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 437.39, ALogP 4.01, HBA 6, HBD 2, PSA 108, QED 0.5
Compound (SMILES): CC(C)(O)c1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1
InChIKey: WWSOBQWYCWXPCN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 470.46, ALogP 4.37, HBA 6, HBD 3, PSA 104.44, QED 0.4
Compound (SMILES): Nc1nc(-c2ccn3c(-c4cc(NC(=O)NCC(F)(F)F)cc(C(F)(F)F)c4)cnc3c2)ncc1F
InChIKey: OCEMCAIQZYLXOK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 513.38, ALogP 4.88, HBA 6, HBD 3, PSA 110.23, QED 0.34
Compound (SMILES): Nc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1CN1CCC1
InChIKey: ZZHXBVAGIWPPJN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 496.5, ALogP 3.93, HBA 7, HBD 3, PSA 113.47, QED 0.37
Compound (SMILES): CN(C)Cc1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1N
InChIKey: LDQGEOUVYHURBX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.49, ALogP 3.79, HBA 7, HBD 3, PSA 113.47, QED 0.38
Compound (SMILES): Nc1nnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)s1
InChIKey: OTKLUCRKMMCDGK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 433.42, ALogP 3.79, HBA 7, HBD 3, PSA 110.23, QED 0.45
Compound (SMILES): O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(C#Cc4nccn4CCO)ccn23)c1
InChIKey: MUEXACBVOKHMHK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 468.44, ALogP 3.27, HBA 6, HBD 3, PSA 96.48, QED 0.39
Compound (SMILES): O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4nnc(CCO)s4)ccn23)c1
InChIKey: ZKWLKJSJNCHHNJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: In Vitro Kinase Inhibition Assay: Enzymes (from Upstate) were prepared at 2× final concentration in 1× kinase assay buffer (Table 1). Enzymes were then incubated with test compounds, biotinylated Flt3 substrate (biotin −DNEYFYV) (Cell Signalling Technology Inc.) and ATP. The reaction was allowed to proceed for 3 hours (FGFR3) or 2.5 hrs (PDGFR-beta) at room temperature on a plate shaker at 900 rpm before being stopped with 20 μl of 35 mM EDTA, pH 8 (FGFR3) or 55 mM EDTA, pH 8 (PDGFR-beta). Twenty pl of 5× detection mix (50 mM HEPES pH 7.5, 0.1% BSA, 2 nM Eu-anti-pY (PY20) (PerkinElmer) 15 nM SA-XL665 (Cisbio) for FGFR3 and 50 mM HEPES, pH 7.5, 0.5 M KF, 0.1% BSA, 11.34 nM Eu-anti-pY (PT66) (PerkinElmer), 94 nM SA-XL665 (Cisbio) for PDGFR-beta) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 900 rpm. The plate was then read on a Packard Fusion plate reader in TRF mode. Kinase Assay buffers were:A: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 462.46, ALogP 3.74, HBA 7, HBD 3, PSA 104.44, QED 0.41