lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)NC1CN(c2ncnc3c2c(-c2cnn(C)c2-c2ccc(C4CC4)cc2)nn3C)C1
InChIKey: INULVDYSCCVPGO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 < 2.11 nM (pChEMBL 8.675999641418457)
Descriptors: MW 458.53, ALogP 2.85, HBA 9, HBD 1, PSA 102.99, QED 0.49
Compound (SMILES): CN(C)[C@@H]1CCN(c2ncnc3c2c(-c2cnn(C)c2-c2ccc(C4CC4)cc2)nn3C)C1
InChIKey: QBBRBZZHUHSDCD-LJQANCHMSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 442.57, ALogP 3.45, HBA 8, HBD 0, PSA 67.9, QED 0.47
Compound (SMILES): CN(C)S(=O)(=O)C1CCN(c2ncnc3c2c(-c2cnn(C)c2-c2ccc(C4CC4)cc2)nn3C)C1
InChIKey: IPKPLXKSYOPZPN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 506.64, ALogP 2.78, HBA 9, HBD 0, PSA 102.04, QED 0.4
Compound (SMILES): CC(=O)N(C)C1CCN(c2ncnc3c2c(-c2cnn(C)c2-c2ccc(C4CC4)cc2)nn3C)C1
InChIKey: BERSQAVYKSTIII-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 5.14 nM (pChEMBL 8.289999961853027)
Descriptors: MW 470.58, ALogP 3.37, HBA 8, HBD 0, PSA 84.97, QED 0.44
Compound (SMILES): Cn1ncc(-c2nn(C)c3ncnc(N4CCC(S(C)(=O)=O)C4)c23)c1-c1ccc(C2CC2)cc1
InChIKey: JXGYHZBZKBMWND-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 477.59, ALogP 2.93, HBA 9, HBD 0, PSA 98.8, QED 0.44
Compound (SMILES): Cn1ncc(-c2nn(C)c3ncnc(N4CC(c5ccno5)C4)c23)c1-c1ccc(C2CC2)cc1
InChIKey: AKLHVQBHWZZEAH-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 4.25 nM (pChEMBL 8.369999885559082)
Descriptors: MW 452.52, ALogP 3.9, HBA 9, HBD 0, PSA 90.69, QED 0.4
Compound (SMILES): Cn1ncc(-c2nn(C)c3ncnc(N4CCC(S(=O)(=O)CC5CC5)C4)c23)c1-c1ccc(C2CC2)cc1
InChIKey: PNSOPMMKOBFTOC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 517.66, ALogP 3.71, HBA 9, HBD 0, PSA 98.8, QED 0.37
Compound (SMILES): Cn1ncc(-c2nn(C)c3ncnc(N4CCCC4)c23)c1-c1ccc(C2CC2)cc1
InChIKey: SOZHXJGIXZIVTO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 5.63 nM (pChEMBL 8.25)
Descriptors: MW 399.5, ALogP 3.91, HBA 7, HBD 0, PSA 64.66, QED 0.52
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2ncnc3c2c(-c2cnn(C)c2-c2ccc(C4CC4)cc2)nn3C)C1
InChIKey: KXTQDIRPRIGFAZ-LJQANCHMSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 456.55, ALogP 3.02, HBA 8, HBD 1, PSA 93.76, QED 0.5
Compound (SMILES): Cn1ccc(C2CN(c3ncnc4c3c(-c3cnn(C)c3-c3ccc(C5CC5)cc3)nn4C)C2)n1
InChIKey: FQNAZGGPBVCNDE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 465.57, ALogP 3.65, HBA 9, HBD 0, PSA 82.48, QED 0.39
Compound (SMILES): Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(C2CC2)cc1
InChIKey: YSTWEXHDLNQGDV-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 3.41 nM (pChEMBL 8.470000267028809)
Descriptors: MW 385.48, ALogP 3.52, HBA 7, HBD 0, PSA 64.66, QED 0.54
Compound (SMILES): COc1ccc(-c2c(-c3nn(C)c4ncnc(N5CCC5)c34)cnn2C)cc1F
InChIKey: MIOZWWXFVVGLKA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 < 8.44 nM (pChEMBL 8.074000358581543)
Descriptors: MW 393.43, ALogP 2.79, HBA 8, HBD 0, PSA 73.89, QED 0.53
Compound (SMILES): Cn1ncc(-c2nn(C)c3ncnc(N4CC[C@H](S(C)(=O)=O)C4)c23)c1-c1ccc(C2CC2)cc1
InChIKey: JXGYHZBZKBMWND-SFHVURJKSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 477.59, ALogP 2.93, HBA 9, HBD 0, PSA 98.8, QED 0.44
Compound (SMILES): Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(C2CC2)cn1
InChIKey: PAWPQSSHICPOCS-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 8.93 nM (pChEMBL 8.050000190734863)
Descriptors: MW 386.46, ALogP 2.91, HBA 8, HBD 0, PSA 77.55, QED 0.54
Compound (SMILES): Cn1ncc(-c2nn(C)c3ncnc(N4CC(F)(F)C4)c23)c1-c1ccc(C(F)(F)F)cc1
InChIKey: XRDSERGKQSDYOF-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 5.55 nM (pChEMBL 8.260000228881836)
Descriptors: MW 449.39, ALogP 3.9, HBA 7, HBD 0, PSA 64.66, QED 0.44
Compound (SMILES): Cn1ncc(-c2nn(C)c3ncnc(N4CC(F)C4)c23)c1-c1ccc(C(F)(F)F)cc1
InChIKey: MGBHLGVDDNUFLX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 6.44 nM (pChEMBL 8.1899995803833)
Descriptors: MW 431.4, ALogP 3.61, HBA 7, HBD 0, PSA 64.66, QED 0.46
Compound (SMILES): CCc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC(OC)C5)c34)cnn2C)cc1
InChIKey: PKEUSYAXAXEPBM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 403.49, ALogP 2.83, HBA 8, HBD 0, PSA 73.89, QED 0.51
Compound (SMILES): Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(CBr)cc1
InChIKey: PSJQJUANSGSYBQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 438.33, ALogP 3.54, HBA 7, HBD 0, PSA 64.66, QED 0.46
Compound (SMILES): COC1CN(c2ncnc3c2c(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)nn3C)C1
InChIKey: ZBKNACVTEISUDM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 443.43, ALogP 3.28, HBA 8, HBD 0, PSA 73.89, QED 0.48
Compound (SMILES): CCc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC(F)(F)C5)c34)cnn2C)cc1
InChIKey: SMARPIIFKRVNEM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 7.43 nM (pChEMBL 8.130000114440918)
Descriptors: MW 409.44, ALogP 3.45, HBA 7, HBD 0, PSA 64.66, QED 0.52
Compound (SMILES): CC1CN(c2ncnc3c2c(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)nn3C)C1
InChIKey: IDYMAINXSRAFEW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 6.83 nM (pChEMBL 8.170000076293945)
Descriptors: MW 427.43, ALogP 3.91, HBA 7, HBD 0, PSA 64.66, QED 0.5
Compound (SMILES): Cn1ncc(-c2nn(C)c3ncnc(N4CC(F)(F)C4)c23)c1-c1ccc(C2CC2)cc1
InChIKey: ATNFIPKAFIUZOM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 421.46, ALogP 3.76, HBA 7, HBD 0, PSA 64.66, QED 0.5
Compound (SMILES): Cc1ccc(-c2c(-c3nn(C)c4ncnc(N5CCC5)c34)cnn2C)c(Cl)c1
InChIKey: JMLQFNPLOXJESB-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 6.27 nM (pChEMBL 8.199999809265137)
Descriptors: MW 393.88, ALogP 3.6, HBA 7, HBD 0, PSA 64.66, QED 0.53
Compound (SMILES): CC(C)c1ccc(-c2c(-c3nn(C)c4ncnc(N5CCC5)c34)cnn2C)cc1
InChIKey: XJHVVTJBJFWHFP-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 387.49, ALogP 3.76, HBA 7, HBD 0, PSA 64.66, QED 0.53
Compound (SMILES): COc1ccc(-c2c(-c3nn(C)c4ncnc(N5CCC5)c34)cnn2C)c(Cl)c1
InChIKey: PBFWEXJHHKIUAX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 5.39 nM (pChEMBL 8.270000457763672)
Descriptors: MW 409.88, ALogP 3.3, HBA 8, HBD 0, PSA 73.89, QED 0.51
Compound (SMILES): COc1ccc(-c2c(-c3nn(C)c4ncnc(N5CCC5)c34)cnn2C)c(F)c1F
InChIKey: FAZDKONXCKATAF-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 9.01 nM (pChEMBL 8.039999961853027)
Descriptors: MW 411.42, ALogP 2.93, HBA 8, HBD 0, PSA 73.89, QED 0.51
Compound (SMILES): Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(Cl)cc1Cl
InChIKey: AWQPGNYDFYTVEE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 9.72 nM (pChEMBL 8.010000228881836)
Descriptors: MW 414.3, ALogP 3.95, HBA 7, HBD 0, PSA 64.66, QED 0.51
Compound (SMILES): Cc1ccc(-c2c(-c3nn(C)c4ncnc(N5CCC5)c34)cnn2C)c(C)c1
InChIKey: FHAAUPKILZKGTC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 7.23 nM (pChEMBL 8.140000343322754)
Descriptors: MW 373.46, ALogP 3.26, HBA 7, HBD 0, PSA 64.66, QED 0.55
Compound (SMILES): Cc1cc(C2CC2)ccc1-c1c(-c2nn(C)c3ncnc(N(C)C)c23)cnn1C
InChIKey: UUSMOIZWQWBRBT-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 4.36 nM (pChEMBL 8.359999656677246)
Descriptors: MW 387.49, ALogP 3.68, HBA 7, HBD 0, PSA 64.66, QED 0.53
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1-c1c(-c2nn(C)c3ncnc(N(C)C)c23)cnn1C
InChIKey: MYHVQKOQDMOOAG-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 415.42, ALogP 3.82, HBA 7, HBD 0, PSA 64.66, QED 0.51
Compound (SMILES): Cn1ncc(-c2nn(C)c3ncnc(N4CC(F)C4)c23)c1-c1ccc(C(F)F)cc1
InChIKey: FLAPXKSZFKWPLJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 7.95 nM (pChEMBL 8.100000381469727)
Descriptors: MW 413.41, ALogP 3.53, HBA 7, HBD 0, PSA 64.66, QED 0.51
Compound (SMILES): CCNc1ncnc2c1c(-c1cnn(C)c1-c1ccc(C(F)(F)F)cc1)nn2C
InChIKey: FQYFLCVKLWNMLX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 401.4, ALogP 3.88, HBA 7, HBD 1, PSA 73.45, QED 0.56
Compound (SMILES): CNc1ncnc2c1c(-c1cnn(C)c1-c1ccc(C(F)(F)F)cc1)nn2C
InChIKey: RCPKOFJPUJIKJL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 387.37, ALogP 3.49, HBA 7, HBD 1, PSA 73.45, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(C3CC3)nc12
InChIKey: HLKIKTJQVCVTJG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 377.23, ALogP 3.74, HBA 6, HBD 0, PSA 69.38, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2ncnc12
InChIKey: HOOKGSVYZWYNRS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 337.17, ALogP 2.87, HBA 6, HBD 0, PSA 69.38, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(-c3ccco3)nc12
InChIKey: WOWDDTFMTILECG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 403.23, ALogP 4.13, HBA 7, HBD 0, PSA 82.52, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(COCc3ccccc3)nc12
InChIKey: HGOKLMCRCFVGJF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 457.32, ALogP 4.58, HBA 7, HBD 0, PSA 78.61, QED 0.36
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(CO)nc12
InChIKey: ZTKWDRBWYKFQPY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 367.19, ALogP 2.36, HBA 7, HBD 1, PSA 89.61, QED 0.7