lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c(C(=O)NC)n1
InChIKey: LRMAUNWTZLEVHE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 418.46, ALogP 2.46, HBA 8, HBD 3, PSA 134.68, QED 0.53
Compound (SMILES): CCc1ccc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c(C(=O)NCC(C)(C)O)n1
InChIKey: MKQVWLXMBXBIIA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 476.54, ALogP 2.6, HBA 9, HBD 4, PSA 154.91, QED 0.36
Compound (SMILES): CNC(=O)c1nc(C)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1
InChIKey: DDNPNYWMXLHCSM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 404.43, ALogP 2.2, HBA 8, HBD 3, PSA 134.68, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c(C(=O)NCC(C)(C)O)n1
InChIKey: HDPHUHBOZIMVIG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 462.51, ALogP 2.34, HBA 9, HBD 4, PSA 154.91, QED 0.39
Compound (SMILES): CNC(=O)c1c(NC(=O)c2nc(C(C)=O)cnc2Nc2cncnc2)cnn1C
InChIKey: UYVJTRCCFILZRE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 161.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 395.38, ALogP 0.56, HBA 10, HBD 3, PSA 156.68, QED 0.51
Compound (SMILES): CCNC(=O)c1c(NC(=O)c2nc(C(C)=O)cnc2Nc2cncnc2)sc2c1CCCC2
InChIKey: JFAQNJSVRCRETB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 2686.8 nM (pChEMBL 5.570000171661377)
Descriptors: MW 465.54, ALogP 3.16, HBA 9, HBD 3, PSA 138.86, QED 0.45
Compound (SMILES): CNC(=O)c1c(NC(=O)c2nc(C(C)O)cnc2Nc2cncnc2)cnn1C
InChIKey: PMQJLPMASZTUIL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 63.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 397.4, ALogP 0.41, HBA 10, HBD 4, PSA 159.84, QED 0.46
Compound (SMILES): CNC(=O)c1c(NC(=O)c2nc(C(C)C)ncc2Nc2cccc(F)c2)cnn1C
InChIKey: DTFVXMKHFXEUGR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 411.44, ALogP 2.83, HBA 7, HBD 3, PSA 113.83, QED 0.57
Compound (SMILES): CNC(=O)c1c(NC(=O)c2nc(COC)ccc2Nc2cncnc2)cnn1C
InChIKey: GTIVDIALLKAYIU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 143.8 nM (pChEMBL 6.840000152587891)
Descriptors: MW 396.41, ALogP 1.11, HBA 9, HBD 3, PSA 135.95, QED 0.54
Compound (SMILES): CNC(=O)c1c(NC(=O)c2nc(C(C)C)ncc2Nc2cncc(F)c2)cnn1C
InChIKey: SLRQQDIKONMICF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 412.43, ALogP 2.22, HBA 8, HBD 3, PSA 126.72, QED 0.57
Compound (SMILES): CNC(=O)c1c(NC(=O)c2nc(C(C)C)ncc2Nc2ccc(F)cc2)cnn1C
InChIKey: PFPKMSCQCIXQPV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 470.1 nM (pChEMBL 6.329999923706055)
Descriptors: MW 411.44, ALogP 2.83, HBA 7, HBD 3, PSA 113.83, QED 0.57
Compound (SMILES): CNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cccc1OC
InChIKey: AEHFKBRKXWYRJQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 419.45, ALogP 2.51, HBA 8, HBD 3, PSA 131.02, QED 0.53
Compound (SMILES): CNC(=O)c1c(NC(=O)c2nc(C3CCC3)ncc2Nc2cncnc2)cnn1C
InChIKey: HXCOYJSOMNJNHR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 407.44, ALogP 1.62, HBA 9, HBD 3, PSA 139.61, QED 0.56
Compound (SMILES): O=C(Nc1cccnc1C(=O)N1CCC1)c1nc(C2CC2)cnc1Nc1cncnc1
InChIKey: UUVQPVFYLCFSDN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 416.45, ALogP 2.38, HBA 8, HBD 2, PSA 125.89, QED 0.63
Compound (SMILES): O=C(Nc1cccnc1C(=O)N1CCCCC1)c1nc(C2CC2)cnc1Nc1cncnc1
InChIKey: GJEGHDCZBRIZHK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 444.5, ALogP 3.16, HBA 8, HBD 2, PSA 125.89, QED 0.59
Compound (SMILES): CNC(=O)c1c(Cl)cccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1
InChIKey: DITXCWWYYCKFRW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 423.86, ALogP 3.15, HBA 7, HBD 3, PSA 121.79, QED 0.56
Compound (SMILES): CCNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1C
InChIKey: LZGWTTLJRKTMBW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 407.44, ALogP 1.62, HBA 9, HBD 3, PSA 139.61, QED 0.54
Compound (SMILES): O=C(Nc1cccnc1C(=O)N1CCCC1)c1nc(C2CC2)cnc1Nc1cncnc1
InChIKey: SPRIJEBROKJBJJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 430.47, ALogP 2.77, HBA 8, HBD 2, PSA 125.89, QED 0.61
Compound (SMILES): CCN(C)C(=O)c1ncccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1
InChIKey: LCHRDGRMTUCQAH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 418.46, ALogP 2.63, HBA 8, HBD 2, PSA 125.89, QED 0.6
Compound (SMILES): CNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cnccn2)cnn1C
InChIKey: VNRWDKSBAIKTRS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 425.6 nM (pChEMBL 6.369999885559082)
Descriptors: MW 393.41, ALogP 1.23, HBA 9, HBD 3, PSA 139.61, QED 0.57
Compound (SMILES): CCNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1CC
InChIKey: WLDPGYXCPVQHCF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 421.47, ALogP 2.11, HBA 9, HBD 3, PSA 139.61, QED 0.5
Compound (SMILES): CCn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)NCC(C)C
InChIKey: PHYCAPLKZMTWQB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 449.52, ALogP 2.74, HBA 9, HBD 3, PSA 139.61, QED 0.45
Compound (SMILES): CCN(C)C(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1C
InChIKey: VSXVQAWSWVTBIX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 421.47, ALogP 1.97, HBA 9, HBD 2, PSA 130.82, QED 0.59
Compound (SMILES): CCN(C)C(=O)c1ncncc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1
InChIKey: BGDPBEFRZBFQHR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 419.45, ALogP 2.02, HBA 9, HBD 2, PSA 138.78, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ncncc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1
InChIKey: QQLNLEVDJHZWIR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 90.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 405.42, ALogP 1.63, HBA 9, HBD 2, PSA 138.78, QED 0.63
Compound (SMILES): CC(C)c1ccc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c(C(=O)NCC(C)(C)O)c1
InChIKey: LLBPAVZCNJLPGE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 489.58, ALogP 3.76, HBA 8, HBD 4, PSA 142.02, QED 0.36
Compound (SMILES): CNC(=O)c1cc(C(C)C)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1
InChIKey: RTTKSLLEWNFVRQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 431.5, ALogP 3.62, HBA 7, HBD 3, PSA 121.79, QED 0.52
Compound (SMILES): CNC(=O)c1nc(COC)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1
InChIKey: GQDGRDSTNNEJOO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 434.46, ALogP 2.04, HBA 9, HBD 3, PSA 143.91, QED 0.48
Compound (SMILES): COCc1ccc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c(C(=O)NCC(C)(C)O)n1
InChIKey: STDUGXCJNBFARO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 492.54, ALogP 2.18, HBA 10, HBD 4, PSA 164.14, QED 0.33
Compound (SMILES): O=C(Nc1cncnc1C(=O)N1CCC1)c1nc(C2CC2)cnc1Nc1cncnc1
InChIKey: IIVVVIALRFJOOJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 2654.5 nM (pChEMBL 5.579999923706055)
Descriptors: MW 417.43, ALogP 1.78, HBA 9, HBD 2, PSA 138.78, QED 0.61
Compound (SMILES): O=C(Nc1cncnc1C(=O)N1CCCCC1)c1nc(C2CC2)cnc1Nc1cncnc1
InChIKey: OUEWCAPYESMVCP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay : PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.
Measurement: IC50 = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 445.49, ALogP 2.56, HBA 9, HBD 2, PSA 138.78, QED 0.59
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCCN(C)C)cc2s1
InChIKey: RTBJYXWQQOGKED-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 380.5, ALogP 1.42, HBA 7, HBD 3, PSA 117, QED 0.6
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCCCN(C)C)cc2s1
InChIKey: GJJRCQFFNRXLJZ-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 394.53, ALogP 1.81, HBA 7, HBD 3, PSA 117, QED 0.53
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NNNc3ccccc3)cc2s1
InChIKey: APPPSNQHUJRSIY-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: In Vitro Ezyme Assay: 5 uL of each compound dilution were robotically pipetted to Costar serocluster plates maintaining the same plate layout. All assay mixtures consisted of the following volumes: 5 uL diluted compound, 10 uL target enzyme preparation, 1 uL substrate, 5 uL assay ATP. From each assay mixture, 10 uL of assay mixture was spotted onto Millipore Multiscreen-PH opaque plates and washed twice for 10 minutes in 1% phosphoric acid. The plates were dried at 40 C. for 30 minutes, then substrate-phosphate complexes were quantitated by scintillation counting. These Millipore plates are in a 96-well format with immobilized P81 phosphocellulose membranes in the wells. Both the phosphorylated and non-phosphorylated form of the substrate bind to the membrane while ATP (unincorporated phosphate) is removed by subsequent wash steps.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 415.5, ALogP 2.39, HBA 8, HBD 5, PSA 137.82, QED 0.3
Compound (SMILES): Nc1[nH]nc(-c2ccncc2)c1-c1nc2ccc(S(N)(=O)=O)cc2s1
InChIKey: ZGXDTMKHHQRSEX-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.44, ALogP 1.98, HBA 7, HBD 3, PSA 140.64, QED 0.5
Compound (SMILES): Nc1n[nH]c(NCCO)c1-c1nc2ccccc2s1
InChIKey: JXSYBOAIUJMCKC-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 275.34, ALogP 1.67, HBA 6, HBD 4, PSA 99.85, QED 0.58
Compound (SMILES): Nc1n[nH]c(NC2CCCC2O)c1-c1nc2ccccc2s1
InChIKey: DJDXSJPMGTWXON-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 315.4, ALogP 2.59, HBA 6, HBD 4, PSA 99.85, QED 0.6
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(CNCCO)cc2s1
InChIKey: XFXQMZJSCLGLIJ-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 303.39, ALogP 1.66, HBA 6, HBD 4, PSA 99.85, QED 0.54
Compound (SMILES): Nc1n[nH]c(CCCO)c1-c1nc2ccccc2s1
InChIKey: XCQLBKAOOFELTK-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 274.35, ALogP 2.19, HBA 5, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): Nc1n[nH]c(NCCCO)c1-c1nc2ccccc2s1
InChIKey: BJXYFCFNVPUUND-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 289.36, ALogP 2.06, HBA 6, HBD 4, PSA 99.85, QED 0.54
Compound (SMILES): COc1cc2sc(-c3c(N)n[nH]c3NCCCO)nc2cc1F
InChIKey: VVSOGQFZBPQSRG-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.38, ALogP 2.21, HBA 7, HBD 4, PSA 109.08, QED 0.51
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(CNc3cccc(S(N)(=O)=O)c3)cc2s1
InChIKey: VJFIYDBGQUIIMI-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.52, ALogP 2.84, HBA 7, HBD 4, PSA 139.78, QED 0.4
Compound (SMILES): CCc1cc(-c2n[nH]cc2-c2nc3ccccc3s2)c(O)cc1O
InChIKey: MAHVSWNEDMQEHX-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 337.4, ALogP 4.33, HBA 5, HBD 3, PSA 82.03, QED 0.52
Compound (SMILES): Oc1ccc(-c2n[nH]cc2-c2nc3ccccc3s2)cc1
InChIKey: UEVVDRITIXAXPK-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 293.35, ALogP 4.06, HBA 4, HBD 2, PSA 61.8, QED 0.59
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2c(F)cccc2s1
InChIKey: ALALFTRMHTVSLL-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 248.29, ALogP 2.72, HBA 4, HBD 2, PSA 67.59, QED 0.7
Compound (SMILES): Nc1n[nH]c(CCCCO)c1-c1nc2ccccc2s1
InChIKey: IULCZULZOOCRHM-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 288.38, ALogP 2.58, HBA 5, HBD 3, PSA 87.82, QED 0.63
Compound (SMILES): Nc1n[nH]c(NCCCCO)c1-c1nc2ccccc2s1
InChIKey: JHANSAPDVDXTOG-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 303.39, ALogP 2.45, HBA 6, HBD 4, PSA 99.85, QED 0.52
Compound (SMILES): Nc1n[nH]c(NCCCC(=O)O)c1-c1nc2ccccc2s1
InChIKey: JWZHKEQCGDRXBD-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 317.37, ALogP 2.55, HBA 6, HBD 4, PSA 116.92, QED 0.52
Compound (SMILES): Nc1n[nH]c(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1-c1nc2ccccc2s1
InChIKey: BYRYKQVHIYVTQA-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: In Vitro Ezyme Assay: 5 uL of each compound dilution were robotically pipetted to Costar serocluster plates maintaining the same plate layout. All assay mixtures consisted of the following volumes: 5 uL diluted compound, 10 uL target enzyme preparation, 1 uL substrate, 5 uL assay ATP. From each assay mixture, 10 uL of assay mixture was spotted onto Millipore Multiscreen-PH opaque plates and washed twice for 10 minutes in 1% phosphoric acid. The plates were dried at 40 C. for 30 minutes, then substrate-phosphate complexes were quantitated by scintillation counting. These Millipore plates are in a 96-well format with immobilized P81 phosphocellulose membranes in the wells. Both the phosphorylated and non-phosphorylated form of the substrate bind to the membrane while ATP (unincorporated phosphate) is removed by subsequent wash steps.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 469.58, ALogP 4.27, HBA 9, HBD 4, PSA 138.68, QED 0.29
Compound (SMILES): COc1cc2sc(-c3c(-c4ccccc4F)n[nH]c3N)nc2cc1F
InChIKey: YMZGLBIKIDCVFV-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.37, ALogP 4.22, HBA 5, HBD 2, PSA 76.82, QED 0.57
Compound (SMILES): COc1cc2sc(-c3c(N)n[nH]c3C3CC3c3ccccc3)nc2cc1F
InChIKey: NOWPDVBJSWLRTD-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 380.45, ALogP 4.69, HBA 5, HBD 2, PSA 76.82, QED 0.54
Compound (SMILES): COc1cc2sc(-c3c(-c4cccc(F)c4)n[nH]c3N)nc2cc1F
InChIKey: PYBQETIYZPINDU-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 358.37, ALogP 4.22, HBA 5, HBD 2, PSA 76.82, QED 0.57
Compound (SMILES): COc1cc2sc(-c3c(-c4cccc([N+](=O)[O-])c4)n[nH]c3N)nc2cc1F
InChIKey: LRRJNLYSEOWSMN-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 385.38, ALogP 3.99, HBA 7, HBD 2, PSA 119.96, QED 0.4
Compound (SMILES): COc1cc2sc(-c3c(-c4ccc(F)cc4)n[nH]c3N)nc2cc1F
InChIKey: JDRWZPMNLJGQAX-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 358.37, ALogP 4.22, HBA 5, HBD 2, PSA 76.82, QED 0.57
Compound (SMILES): COc1ccc(-c2n[nH]c(N)c2-c2nc3cc(F)c(OC)cc3s2)cc1
InChIKey: HFLDOVRSMKAWPE-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.41, ALogP 4.09, HBA 6, HBD 2, PSA 86.05, QED 0.56
Compound (SMILES): COc1cc2sc(-c3c(-c4ccc([N+](=O)[O-])o4)n[nH]c3N)nc2cc1F
InChIKey: CLCLSYVWFTZWMB-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 375.34, ALogP 3.58, HBA 8, HBD 2, PSA 133.1, QED 0.41
Compound (SMILES): COc1cc2sc(-c3c(-c4ccco4)n[nH]c3N)nc2cc1F
InChIKey: DMBRXIUZLCCHIY-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 330.34, ALogP 3.68, HBA 6, HBD 2, PSA 89.96, QED 0.6
Compound (SMILES): COc1cc2sc(-c3c(-c4ccno4)n[nH]c3N)nc2cc1F
InChIKey: YKXDFTUXTJQUSR-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 331.33, ALogP 3.07, HBA 7, HBD 2, PSA 102.85, QED 0.6
Compound (SMILES): COc1cc2sc(-c3c(N)n[nH]c3C)nc2cc1F
InChIKey: TYGJLYAMPYVJEC-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 278.31, ALogP 2.72, HBA 5, HBD 2, PSA 76.82, QED 0.76