lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)NC5CCCNC5)cc4c3)n2)c1
InChIKey: YESJKGRSUIEPND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 0.2% BSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 450.93, ALogP 3.24, HBA 7, HBD 4, PSA 112.55, QED 0.37
Compound (SMILES): Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N[C@H]5[C@@H]6CNC[C@@H]65)cc4c3)n2)c1
InChIKey: UJPUTYBDFQDWAM-IKDJWVMYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 0.2% BSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 448.92, ALogP 2.7, HBA 7, HBD 4, PSA 112.55, QED 0.37
Compound (SMILES): Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCN(C6CCOCC6)CC5)cc4c3)n2)c1
InChIKey: JFYNHCFWHNQFAO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 0.2% BSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 521.03, ALogP 3.69, HBA 8, HBD 2, PSA 104.2, QED 0.41
Compound (SMILES): Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCN(c6nccn6C)CC5)cc4c3)n2)c1
InChIKey: NAPMJXWZEAOLBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 0.2% BSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 517, ALogP 3.45, HBA 9, HBD 2, PSA 112.79, QED 0.37
Compound (SMILES): CN(C)CCCN(C)C(=O)c1cc2cc(Nc3nccc(-c4cn(C)cn4)n3)cc(Cl)c2[nH]1
InChIKey: CZVZOWOKMCNCJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 0.2% BSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 466.98, ALogP 3.78, HBA 7, HBD 2, PSA 94.97, QED 0.41
Compound (SMILES): CN1CCN(CCN(C)C(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)CC1
InChIKey: DTGHBYZDTVLWBK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 0.2% BSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 508.03, ALogP 3.07, HBA 8, HBD 2, PSA 98.21, QED 0.4
Compound (SMILES): Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)NCc5nccn5C)cc4c3)n2)c1
InChIKey: NTTPWAJPDHXONP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 0.2% BSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 461.92, ALogP 3.42, HBA 8, HBD 3, PSA 118.34, QED 0.36
Compound (SMILES): CN1CCC(NC(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)CC1
InChIKey: DRQKPWQINICKLT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 0.2% BSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 464.96, ALogP 3.58, HBA 7, HBD 3, PSA 103.76, QED 0.42
Compound (SMILES): Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)NC5CCNCC5)cc4c3)n2)c1
InChIKey: PPIKRRVBHCOESH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 0.2% BSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 450.93, ALogP 3.24, HBA 7, HBD 4, PSA 112.55, QED 0.37
Compound (SMILES): CN(C)CC#CCNC(=O)c1cc2cc(Nc3nccc(-c4cn(C)cn4)n3)cc(Cl)c2[nH]1
InChIKey: HXWUKHXGWIXIFB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 0.2% BSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 462.95, ALogP 3.05, HBA 7, HBD 3, PSA 103.76, QED 0.38
Compound (SMILES): COC1CN(C2CCN(C(=O)c3cc4cc(Nc5nccc(-c6cn(C)cn6)n5)cc(Cl)c4[nH]3)CC2)C1
InChIKey: ZWHWRDRSSYCYGA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 0.2% BSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 521.03, ALogP 3.69, HBA 8, HBD 2, PSA 104.2, QED 0.4
Compound (SMILES): CN1CCC(N(C)C(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)CC1
InChIKey: CPRKBZLUHIVKGR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 0.2% BSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 478.99, ALogP 3.92, HBA 7, HBD 2, PSA 94.97, QED 0.45
Compound (SMILES): Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCN(c6ccccn6)CC5)cc4c3)n2)c1
InChIKey: CUIXJWJJBOBERE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 0.2% BSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 513.99, ALogP 4.11, HBA 8, HBD 2, PSA 107.86, QED 0.36
Compound (SMILES): Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N[C@H]5CC[C@H](N6CCOCC6)CC5)cc4c3)n2)c1
InChIKey: CCCDUMWFEJSYFJ-KESTWPANSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 0.2% BSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 535.05, ALogP 4.13, HBA 8, HBD 3, PSA 112.99, QED 0.34
Compound (SMILES): CN(C)CCNC(=O)c1cc2cc(Nc3nccc(-c4cn(C)cn4)n3)cc(Cl)c2[nH]1
InChIKey: UTUPXHNMYJHZBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 0.2% BSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.92, ALogP 3.05, HBA 7, HBD 3, PSA 103.76, QED 0.41
Compound (SMILES): CN1CCN(CCCN(C)C(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)CC1
InChIKey: ZFVJZPSOVHFXKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 0.2% BSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 522.06, ALogP 3.46, HBA 8, HBD 2, PSA 98.21, QED 0.37
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CCC1C(=O)O[C@H](C(=O)O)C[C@@]12C
InChIKey: YXEJHRMHRUGJGC-XQVSBNSGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Competitive Inhibition Assay: In vitro binding assay: The affinities of compounds for opioid receptors were determined by competitive inhibition of [3H]diprenorphine binding to kappa opioid receptors (KOPR).
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 410.42, ALogP 1.12, HBA 8, HBD 1, PSA 133.27, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CCC1C(=O)O[C@@H](c3ccoc3)C[C@@]12C
InChIKey: OBSYBRPAKCASQB-VEKCTUFCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Competitive Inhibition Assay: In vitro binding assay: The affinities of compounds for opioid receptors were determined by competitive inhibition of [3H]diprenorphine binding to kappa opioid receptors (KOPR).
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): COc1cccc(CNC(=O)CC2CC3(CCC3)Oc3ccc(Cl)cc32)c1OC1CCCC1
InChIKey: VEUNEPYUFJEENP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NET8
Assay: Calcium Uptake Assay: Calcium uptake assay: The inhibition of TRPV3 receptor activation was followed as inhibition of 2-aminoethoxydiphenylborate (2-APB) induced cellular uptake of radioactive calcium.
Measurement: IC50 = 725.3 nM (pChEMBL 6.139999866485596)
Descriptors: MW 470.01, ALogP 6.17, HBA 4, HBD 1, PSA 56.79, QED 0.53
Compound (SMILES): OC1CCN(c2nccnc2OC2CCN(c3ccc4ccccc4n3)CC2)CC1
InChIKey: QPFYUFYENWJOBF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.5, ALogP 3.03, HBA 7, HBD 1, PSA 74.61, QED 0.72
Compound (SMILES): c1ccc2nc(N3CCC(Oc4nccnc4N4CCOCC4)CC3)ccc2c1
InChIKey: GCVLNHBDAFOMPL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 391.48, ALogP 2.91, HBA 7, HBD 0, PSA 63.61, QED 0.68
Compound (SMILES): O[C@@H]1CCN(c2nccnc2OC2CCN(c3ccc4ccccc4n3)CC2)C1
InChIKey: HVILSGRVBCTAOP-QGZVFWFLSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 391.48, ALogP 2.64, HBA 7, HBD 1, PSA 74.61, QED 0.73
Compound (SMILES): O[C@H]1CCN(c2nccnc2OC2CCN(c3ccc4ccccc4n3)CC2)C1
InChIKey: HVILSGRVBCTAOP-KRWDZBQOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.48, ALogP 2.64, HBA 7, HBD 1, PSA 74.61, QED 0.73
Compound (SMILES): OC1CN(c2nccnc2OC2CCN(c3ccc4ccccc4n3)CC2)C1
InChIKey: OFFJIWISDZLDKS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 377.45, ALogP 2.25, HBA 7, HBD 1, PSA 74.61, QED 0.75
Compound (SMILES): c1ccc2nc(N3CCC(Oc4nccnc4N4CCCCC4)CC3)ccc2c1
InChIKey: IDLCPIXJXAMOEF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 389.5, ALogP 4.06, HBA 6, HBD 0, PSA 54.38, QED 0.67
Compound (SMILES): c1ccc2nc(N3CCC(Oc4nccnc4N4CCCC4)CC3)ccc2c1
InChIKey: ULJBKNFEURDPCF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 375.48, ALogP 3.67, HBA 6, HBD 0, PSA 54.38, QED 0.69
Compound (SMILES): c1ccc2nc(N3CCC(Oc4nccnc4N4CCC4)CC3)ccc2c1
InChIKey: BEZLVXSPCYPKFF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 361.45, ALogP 3.28, HBA 6, HBD 0, PSA 54.38, QED 0.71
Compound (SMILES): c1ccc2nc(N3CCC(Oc4nccnc4N4CC5(COC5)C4)CC3)ccc2c1
InChIKey: SUMZGRWVINKMFE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 403.49, ALogP 2.91, HBA 7, HBD 0, PSA 63.61, QED 0.66
Compound (SMILES): c1ccc2nc(N3CC(Oc4nccnc4N4CCC5(CC4)COC5)C3)ccc2c1
InChIKey: VLRCVXNPOWAEPK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 403.49, ALogP 2.91, HBA 7, HBD 0, PSA 63.61, QED 0.66
Compound (SMILES): FC(F)(F)C1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: ROJFCTWDYZLZFG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 429.45, ALogP 4.07, HBA 6, HBD 0, PSA 54.38, QED 0.62
Compound (SMILES): c1ccc2nc(N3CC(Oc4nccnc4N4CC5CCC4C5)C3)ccc2c1
InChIKey: WOQCNPFMHMBHCG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.46, ALogP 3.28, HBA 6, HBD 0, PSA 54.38, QED 0.7
Compound (SMILES): C1=CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: RPTZKAGLEXMJOG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 359.43, ALogP 3.06, HBA 6, HBD 0, PSA 54.38, QED 0.67
Compound (SMILES): c1ccc2nc(N3CC(Oc4nccnc4N4CCC4)C3)ccc2c1
InChIKey: YMKPOCLOOXWTOT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 86.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 333.39, ALogP 2.5, HBA 6, HBD 0, PSA 54.38, QED 0.73
Compound (SMILES): c1ccc2nc(N3CC(Oc4nccnc4N4CCCC4)C3)ccc2c1
InChIKey: OEXWIBPWGZNMNE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.42, ALogP 2.89, HBA 6, HBD 0, PSA 54.38, QED 0.72
Compound (SMILES): c1ccc2nc(N3CC(Oc4nccnc4N4CCCCCC4)C3)ccc2c1
InChIKey: SXGXPFPZLHKHJH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 375.48, ALogP 3.67, HBA 6, HBD 0, PSA 54.38, QED 0.69
Compound (SMILES): OC[C@H]1CCCN1c1nccnc1OC1CN(c2ccc3ccccc3n2)C1
InChIKey: VCCBJSXRWAWZDQ-MRXNPFEDSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 377.45, ALogP 2.25, HBA 7, HBD 1, PSA 74.61, QED 0.73
Compound (SMILES): c1ccc2nc(N3CC(Oc4nccnc4N4CCCOCC4)C3)ccc2c1
InChIKey: SZXHCQDXZDOXOT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 44.6 nM (pChEMBL 7.349999904632568)
Descriptors: MW 377.45, ALogP 2.52, HBA 7, HBD 0, PSA 63.61, QED 0.69
Compound (SMILES): OC1CCCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: QDVIRYCELRURGX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 391.48, ALogP 2.64, HBA 7, HBD 1, PSA 74.61, QED 0.73
Compound (SMILES): CN1CCCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: OLLUGTSNTXCRJK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 390.49, ALogP 2.43, HBA 7, HBD 0, PSA 57.62, QED 0.68
Compound (SMILES): OCC1CCN(c2nccnc2NC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: ARTLREOXVDAJBM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.49, ALogP 2.53, HBA 7, HBD 2, PSA 77.41, QED 0.69
Compound (SMILES): OCC1CCN(c2ccc(Br)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1
InChIKey: VHGGASKYRFCBFP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 0.229 nM (pChEMBL 9.640000343322754)
Descriptors: MW 469.38, ALogP 3.87, HBA 6, HBD 1, PSA 61.72, QED 0.61
Compound (SMILES): OCC1CCN(c2ncc(Cl)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1
InChIKey: ZHHBDFBGXZYKBQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 425.92, ALogP 3.15, HBA 7, HBD 1, PSA 74.61, QED 0.67
Compound (SMILES): OCC1CCN(c2ncc(F)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1
InChIKey: MMVDXESBUVACBP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.47, ALogP 2.64, HBA 7, HBD 1, PSA 74.61, QED 0.69
Compound (SMILES): OCC1CCN(c2ncc(Br)c(OC3CN(c4cnc5ccccc5n4)C3)n2)CC1
InChIKey: IJFWLKYIPJVFDO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 471.36, ALogP 2.66, HBA 8, HBD 1, PSA 87.5, QED 0.61
Compound (SMILES): OC1CCN(c2ncc(Br)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1
InChIKey: NECZRCKRLSZJOQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 456.34, ALogP 3.02, HBA 7, HBD 1, PSA 74.61, QED 0.65
Compound (SMILES): COC(=O)C1CCN(c2ncc(Br)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1
InChIKey: GXZHLAKYJAXTBC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 498.38, ALogP 3.44, HBA 8, HBD 0, PSA 80.68, QED 0.5
Compound (SMILES): CC1CCN(c2ncc(Br)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1
InChIKey: JQUJXJIBXTYQLD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 454.37, ALogP 4.29, HBA 6, HBD 0, PSA 54.38, QED 0.59
Compound (SMILES): OCC1CCN(c2ncc(Br)c(OC3CN(c4ccc5ccccc5n4)C3)n2)C1
InChIKey: MLOFDFWRJFRIRY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 456.34, ALogP 2.87, HBA 7, HBD 1, PSA 74.61, QED 0.63
Compound (SMILES): OCC1CCN(c2ncc(Br)c(OC3CN(c4ncc5ccccc5n4)C3)n2)CC1
InChIKey: LEFHXRUKQSQWGX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 471.36, ALogP 2.66, HBA 8, HBD 1, PSA 87.5, QED 0.61
Compound (SMILES): CN1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: JDTVYAVOZMQJQW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 376.46, ALogP 2.04, HBA 7, HBD 0, PSA 57.62, QED 0.69
Compound (SMILES): N#CC1CCN(c2nc3ccccc3nc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: QIOHKGLJJSDRKO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 436.52, ALogP 4.19, HBA 7, HBD 0, PSA 78.17, QED 0.47
Compound (SMILES): CN1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1=O
InChIKey: ASPBOFHUYVDQCF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 390.45, ALogP 1.57, HBA 7, HBD 0, PSA 74.69, QED 0.67
Compound (SMILES): OCC1CCCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)C1
InChIKey: OLAUYNMIBWDUFV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 391.48, ALogP 2.5, HBA 7, HBD 1, PSA 74.61, QED 0.72
Compound (SMILES): OC[C@@H]1CCCN1c1nccnc1OC1CN(c2ccc3ccccc3n2)C1
InChIKey: VCCBJSXRWAWZDQ-INIZCTEOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 377.45, ALogP 2.25, HBA 7, HBD 1, PSA 74.61, QED 0.73
Compound (SMILES): OC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)C1
InChIKey: PGHMOTVHLQORMQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 363.42, ALogP 1.86, HBA 7, HBD 1, PSA 74.61, QED 0.76
Compound (SMILES): c1ccc2nc(N3CC(Oc4nccnc4N4CCC(N5CCCC5)CC4)C3)ccc2c1
InChIKey: SXSHBILCSCBYED-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 430.56, ALogP 3.36, HBA 7, HBD 0, PSA 57.62, QED 0.62
Compound (SMILES): CC1CN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CCO1
InChIKey: XNLXOHITJNIOAU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 377.45, ALogP 2.52, HBA 7, HBD 0, PSA 63.61, QED 0.69
Compound (SMILES): OCC1CN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CCO1
InChIKey: DFEORRXJAZVRLJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 393.45, ALogP 1.49, HBA 8, HBD 1, PSA 83.84, QED 0.7
Compound (SMILES): O=C(c1nc2ccccc2[nH]1)N1CC(Oc2nccnc2N2CCOCC2)C1
InChIKey: VQQODJHDNCQQAR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 376.8 nM (pChEMBL 6.420000076293945)
Descriptors: MW 380.41, ALogP 1.09, HBA 7, HBD 1, PSA 96.47, QED 0.72
Compound (SMILES): CC(=O)N1CCN(c2nccnc2OC2CN(C(=O)c3nc4ccccc4[nH]3)C2)CC1
InChIKey: FHAXXAGFUYIJCX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 637.1 nM (pChEMBL 6.199999809265137)
Descriptors: MW 421.46, ALogP 0.92, HBA 7, HBD 1, PSA 107.55, QED 0.67
Compound (SMILES): O=C(c1nc2ccccc2[nH]1)N1CC(Oc2nccnc2N2CCC(O)CC2)C1
InChIKey: MYPVQAINIDNNIR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 394.44, ALogP 1.22, HBA 7, HBD 2, PSA 107.47, QED 0.68
Compound (SMILES): N#CC1CCN(c2cc(F)cnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: UBZFFTMNULXSHY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 403.46, ALogP 3.78, HBA 6, HBD 0, PSA 65.28, QED 0.66
Compound (SMILES): N#CC1CCN(c2cccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: HLMUWZXQOJZYPA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 385.47, ALogP 3.64, HBA 6, HBD 0, PSA 65.28, QED 0.68
Compound (SMILES): Cc1cnc(OC2CN(c3ccc4ccccc4n3)C2)c(N2CCC(CO)CC2)c1
InChIKey: LTZCOTPQECOXJX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 404.51, ALogP 3.41, HBA 6, HBD 1, PSA 61.72, QED 0.7
Compound (SMILES): OCC1CCN(c2cc(F)cnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: DAYNVZODGRMKPT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 408.48, ALogP 3.25, HBA 6, HBD 1, PSA 61.72, QED 0.7
Compound (SMILES): OCC1CCN(c2ncc(Br)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1
InChIKey: WONGVWFMDAOQKJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 470.37, ALogP 3.26, HBA 7, HBD 1, PSA 74.61, QED 0.61
Compound (SMILES): OCC1CCCN(c2ncc(Br)c(OC3CN(c4ccc5ccccc5n4)C3)n2)C1
InChIKey: AQVAKXMHMFTLJY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 470.37, ALogP 3.26, HBA 7, HBD 1, PSA 74.61, QED 0.61
Compound (SMILES): OCC1CCCCN1c1ncc(Br)c(OC2CN(c3ccc4ccccc4n3)C2)n1
InChIKey: HRJWEZYGXJHHDX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 470.37, ALogP 3.41, HBA 7, HBD 1, PSA 74.61, QED 0.61
Compound (SMILES): OCC1CCN(c2ncc(N3CCCCC3)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1
InChIKey: MCYVOCMLEVOMLL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 474.61, ALogP 3.49, HBA 8, HBD 1, PSA 77.85, QED 0.58
Compound (SMILES): CC(O)C1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: VXXQDDCUNPNSAM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 405.5, ALogP 2.89, HBA 7, HBD 1, PSA 74.61, QED 0.7