lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1
InChIKey: ASNGZZPPMAXHSB-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 313.36, ALogP 1.87, HBA 7, HBD 2, PSA 94.65, QED 0.85
Compound (SMILES): N#Cc1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)cn1
InChIKey: ODFUAJSBYVUFCL-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 308.35, ALogP 1.74, HBA 7, HBD 2, PSA 109.21, QED 0.87
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3nccc(C(F)(F)F)n3)cc2)CO1
InChIKey: IYHYEEQKPQUIRI-LBPRGKRZSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 351.33, ALogP 2.89, HBA 6, HBD 2, PSA 85.42, QED 0.87
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3nccnc3Cl)cc2)CO1
InChIKey: LLMPKEUNQPUNKJ-LBPRGKRZSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 317.78, ALogP 2.52, HBA 6, HBD 2, PSA 85.42, QED 0.88
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3cc(C(F)(F)F)cc(Cl)n3)cc2)CO1
InChIKey: ORIHPMGUDXLUGK-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 384.79, ALogP 4.14, HBA 5, HBD 2, PSA 72.53, QED 0.76
Compound (SMILES): Cc1cncc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)n1
InChIKey: JGZPLIQRVIYZBH-AWEZNQCLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 297.36, ALogP 2.17, HBA 6, HBD 2, PSA 85.42, QED 0.88
Compound (SMILES): COc1nc(Cl)cc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)n1
InChIKey: HWKDHSYNGQDCPN-LBPRGKRZSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 347.81, ALogP 2.53, HBA 7, HBD 2, PSA 94.65, QED 0.78
Compound (SMILES): CSc1ccnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)n1
InChIKey: LKMNRWLAERFSNW-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 329.43, ALogP 2.59, HBA 7, HBD 2, PSA 85.42, QED 0.63
Compound (SMILES): Cc1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1
InChIKey: LCIKOSJFHBSTIF-AWEZNQCLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 297.36, ALogP 2.17, HBA 6, HBD 2, PSA 85.42, QED 0.88
Compound (SMILES): CC(=O)c1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1
InChIKey: LJHLCZGBJRYUDE-HNNXBMFYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 325.37, ALogP 2.07, HBA 7, HBD 2, PSA 102.49, QED 0.79
Compound (SMILES): Cc1ccnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)n1
InChIKey: NOEUVURYUSBUFH-AWEZNQCLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 297.36, ALogP 2.17, HBA 6, HBD 2, PSA 85.42, QED 0.88
Compound (SMILES): CCCc1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1
InChIKey: YZAGOJGLULTJDU-INIZCTEOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 325.42, ALogP 2.82, HBA 6, HBD 2, PSA 85.42, QED 0.82
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3cnc(Cl)nc3)cc2)CO1
InChIKey: XHSWMYHFWGXNGB-LBPRGKRZSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 317.78, ALogP 2.52, HBA 6, HBD 2, PSA 85.42, QED 0.83
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3ncc(Br)cn3)cc2)CO1
InChIKey: DWTZJEKWYKXWPB-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 362.23, ALogP 2.63, HBA 6, HBD 2, PSA 85.42, QED 0.85
Compound (SMILES): C[C@@H]1OC(N)=N[C@H]1CCc1ccc(Nc2ncc(Cl)cn2)cc1
InChIKey: IWNJGUNSRMWECL-HZMBPMFUSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 331.81, ALogP 2.91, HBA 6, HBD 2, PSA 85.42, QED 0.88
Compound (SMILES): CCC(=O)c1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1
InChIKey: ASCYYFMENLEJPQ-HNNXBMFYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 339.4, ALogP 2.46, HBA 7, HBD 2, PSA 102.49, QED 0.75
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3ncc(C4CC4)cn3)cc2)CO1
InChIKey: XRDMAQPFGCONDJ-INIZCTEOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 323.4, ALogP 2.74, HBA 6, HBD 2, PSA 85.42, QED 0.85
Compound (SMILES): CCOc1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1
InChIKey: QFGCMIQPKGQDTR-AWEZNQCLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 327.39, ALogP 2.27, HBA 7, HBD 2, PSA 94.65, QED 0.81
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3ncc(C(F)(F)F)cn3)cc2)CO1
InChIKey: JAUSXZVANDJZHC-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 351.33, ALogP 2.89, HBA 6, HBD 2, PSA 85.42, QED 0.87
Compound (SMILES): CC(C)(C)c1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1
InChIKey: FTXHQVSGDMEWSA-INIZCTEOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 339.44, ALogP 3.16, HBA 6, HBD 2, PSA 85.42, QED 0.87
Compound (SMILES): CCC(CC)c1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1
InChIKey: GIDJTLHYVDKSLR-SFHVURJKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 353.47, ALogP 3.77, HBA 6, HBD 2, PSA 85.42, QED 0.75
Compound (SMILES): N#Cc1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1
InChIKey: GHUTYQYJOLOODL-AWEZNQCLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 308.35, ALogP 1.74, HBA 7, HBD 2, PSA 109.21, QED 0.87
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3ncc(C4CCC4)cn3)cc2)CO1
InChIKey: DBQBCVIXOFLVIS-KRWDZBQOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 337.43, ALogP 3.13, HBA 6, HBD 2, PSA 85.42, QED 0.85
Compound (SMILES): CC(C)c1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1
InChIKey: ZNUDVPSIDUZIOV-INIZCTEOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 325.42, ALogP 2.99, HBA 6, HBD 2, PSA 85.42, QED 0.85
Compound (SMILES): NC1=N[C@@H](CCc2ccc(NC(c3ccc(Br)cn3)C(F)(F)F)cc2)CO1
InChIKey: USLDDLRGBQMASQ-LBAUFKAWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 443.27, ALogP 4.21, HBA 5, HBD 2, PSA 72.53, QED 0.7
Compound (SMILES): CN(C)CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2ccccc2Cl)CC3)n1
InChIKey: FFCMYRMLUZWDAB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: DELFIA assay: The kinase activity is measured by DELFIA assay (dissociation-enhanced lanthanide fluorescence immunoassay, Perkin Elmer). The cytoplasmic kinase domain of human IGF-1R (amino acids 964-1370) is expressed as a fusion protein with a glutathione-S-transferase tag (IGF-1R-GST) in High Five Cells (Invitrogen). Enzyme activity is measured in the presence of substances and a control substance. Poly-glutamate-tyrosine peptide (pEY, Sigma Aldrich) and biotinylated pEY (bio-pEY) are used as reaction substrates. 10 uL of substance in 25% DMSO are mixed with 30 uL of IGF-1R-GST solution (67 mM HEPES pH 7.4, 15 ug/mL pEY, 1.7 ug/mL bio-pEY, 13.3 mM MgCl2, 3.3 mM dithiothreitol, 0.0033% Brij 35, 2 ng IGF-1R-GST) in 96-well plates. The reactions are started with 10 uL of a 750 uM ATP solution. After 40 min at RT the reactions are stopped with 50 uL of stop solution (250 mM EDTA, 20 mM HEPES pH 7.4).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 462.99, ALogP 3.72, HBA 8, HBD 1, PSA 76.69, QED 0.45
Compound (SMILES): CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2cccc(Cl)c2)CC3)n1
InChIKey: YMDWAJKFRMSSOA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: DELFIA assay: The kinase activity is measured by DELFIA assay (dissociation-enhanced lanthanide fluorescence immunoassay, Perkin Elmer). The cytoplasmic kinase domain of human IGF-1R (amino acids 964-1370) is expressed as a fusion protein with a glutathione-S-transferase tag (IGF-1R-GST) in High Five Cells (Invitrogen). Enzyme activity is measured in the presence of substances and a control substance. Poly-glutamate-tyrosine peptide (pEY, Sigma Aldrich) and biotinylated pEY (bio-pEY) are used as reaction substrates. 10 uL of substance in 25% DMSO are mixed with 30 uL of IGF-1R-GST solution (67 mM HEPES pH 7.4, 15 ug/mL pEY, 1.7 ug/mL bio-pEY, 13.3 mM MgCl2, 3.3 mM dithiothreitol, 0.0033% Brij 35, 2 ng IGF-1R-GST) in 96-well plates. The reactions are started with 10 uL of a 750 uM ATP solution. After 40 min at RT the reactions are stopped with 50 uL of stop solution (250 mM EDTA, 20 mM HEPES pH 7.4).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 405.89, ALogP 4.26, HBA 7, HBD 1, PSA 73.45, QED 0.55
Compound (SMILES): COc1cccc(Cc2c3c(nn2C)CCc2cnc(Nc4cnn(CCN(C)C)c4)nc2-3)c1
InChIKey: IAAJDHGVHBYAGE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: DELFIA assay: The kinase activity is measured by DELFIA assay (dissociation-enhanced lanthanide fluorescence immunoassay, Perkin Elmer). The cytoplasmic kinase domain of human IGF-1R (amino acids 964-1370) is expressed as a fusion protein with a glutathione-S-transferase tag (IGF-1R-GST) in High Five Cells (Invitrogen). Enzyme activity is measured in the presence of substances and a control substance. Poly-glutamate-tyrosine peptide (pEY, Sigma Aldrich) and biotinylated pEY (bio-pEY) are used as reaction substrates. 10 uL of substance in 25% DMSO are mixed with 30 uL of IGF-1R-GST solution (67 mM HEPES pH 7.4, 15 ug/mL pEY, 1.7 ug/mL bio-pEY, 13.3 mM MgCl2, 3.3 mM dithiothreitol, 0.0033% Brij 35, 2 ng IGF-1R-GST) in 96-well plates. The reactions are started with 10 uL of a 750 uM ATP solution. After 40 min at RT the reactions are stopped with 50 uL of stop solution (250 mM EDTA, 20 mM HEPES pH 7.4).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.57, ALogP 3.08, HBA 9, HBD 1, PSA 85.92, QED 0.43
Compound (SMILES): COC[C@@H](C)N[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: XWQVQSXLXAXOPJ-NJDAHSKKSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 513.09, ALogP 4.88, HBA 8, HBD 3, PSA 104.12, QED 0.41
Compound (SMILES): O=C1COc2ccccc2N1Cc1ccc2cc3c(cc2n1)C[C@@]1(CNc2ncccc21)C3
InChIKey: NHKORSPDGIRXHE-HHHXNRCGSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Binding Assay: Cells expressing recombinant human CL receptor/RAMP1 were washed with PBS and harvested in harvest buffer containing 50 mM HEPES, 1 mM EDTA and Complete protease inhibitors (Roche). The cell suspension was disrupted with a laboratory homogenizer and centrifuged at 48,000 g to isolate membranes. The pellets were resuspended in harvest buffer plus 250 mM sucrose and stored at −70C. For binding assays, 20 μg of membranes were incubated in 1 ml binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, and 0.2% BSA) for 3 hours at room temperature containing 10 pM 125I-hCGRP (GE Healthcare) and antagonist. The assay was terminated by filtration through 96-well GFB glass fiber filter plates (PerkinElmer) that had been blocked with 0.05% polyethyleneimine. The filters were washed 3 times with ice-cold assay buffer (10 mM HEPES, pH 7.4 and 5 mM MgCl2). Scintillation fluid was added and the plates were counted on a Topeount (Packard).
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 434.5, ALogP 4.02, HBA 5, HBD 1, PSA 67.35, QED 0.52
Compound (SMILES): OCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(O)CCO4)CC2)ccc1Br
InChIKey: HZCQCGLFELVCGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor Binding Assay: The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-OH-DPAT (final concentration: 0.5 nM), 1 ul of a test drug solution, and 149 ul of the h-5-HT1A/CHO membrane preparation (25 ug/well in terms of the amount of the protein) were added into a buffer containing 50 mM Tris-HCl (pH=7.4) and 4 mM CaCl2, and 200 ul in total of the reaction solution was used in the assay. The reaction solution was reacted at room temperature for 30 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper. The glass fiber filter paper was washed twice with 250 ul of 50 mM Tris-HCl (pH=7.4) and then added to a counting vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Receptor binding-derived radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 490.44, ALogP 4.13, HBA 5, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): O=C1c2cc(CCN3CCC(Cc4ccc(Br)c(OCCO)c4)CC3)ccc2OCC1O
InChIKey: ACJLTODAAAIJTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor Binding Assay: The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-OH-DPAT (final concentration: 0.5 nM), 1 ul of a test drug solution, and 149 ul of the h-5-HT1A/CHO membrane preparation (25 ug/well in terms of the amount of the protein) were added into a buffer containing 50 mM Tris-HCl (pH=7.4) and 4 mM CaCl2, and 200 ul in total of the reaction solution was used in the assay. The reaction solution was reacted at room temperature for 30 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper. The glass fiber filter paper was washed twice with 250 ul of 50 mM Tris-HCl (pH=7.4) and then added to a counting vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Receptor binding-derived radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 504.42, ALogP 3.25, HBA 6, HBD 2, PSA 79.23, QED 0.58
Compound (SMILES): O=C1c2cc(CCN3CCC(Cc4ccc(Br)c(O)c4)CC3)ccc2OCC1O
InChIKey: CDQNHZRQGKLBDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor Binding Assay: The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-OH-DPAT (final concentration: 0.5 nM), 1 ul of a test drug solution, and 149 ul of the h-5-HT1A/CHO membrane preparation (25 ug/well in terms of the amount of the protein) were added into a buffer containing 50 mM Tris-HCl (pH=7.4) and 4 mM CaCl2, and 200 ul in total of the reaction solution was used in the assay. The reaction solution was reacted at room temperature for 30 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper. The glass fiber filter paper was washed twice with 250 ul of 50 mM Tris-HCl (pH=7.4) and then added to a counting vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Receptor binding-derived radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 460.37, ALogP 3.59, HBA 5, HBD 2, PSA 70, QED 0.71
Compound (SMILES): O=C1CCOc2ccc(CCN3CCC(Cc4ccc(Br)c(O)c4)CC3)cc21
InChIKey: QLWVACLCPWJPFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor Binding Assay: The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-OH-DPAT (final concentration: 0.5 nM), 1 ul of a test drug solution, and 149 ul of the h-5-HT1A/CHO membrane preparation (25 ug/well in terms of the amount of the protein) were added into a buffer containing 50 mM Tris-HCl (pH=7.4) and 4 mM CaCl2, and 200 ul in total of the reaction solution was used in the assay. The reaction solution was reacted at room temperature for 30 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper. The glass fiber filter paper was washed twice with 250 ul of 50 mM Tris-HCl (pH=7.4) and then added to a counting vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Receptor binding-derived radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 444.37, ALogP 4.62, HBA 4, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): O=c1ccoc2ccc(CCN3CCC(Cc4ccc(Br)c(O)c4)CC3)cc12
InChIKey: DOWPQDSKPOAVOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor Binding Assay: The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-OH-DPAT (final concentration: 0.5 nM), 1 ul of a test drug solution, and 149 ul of the h-5-HT1A/CHO membrane preparation (25 ug/well in terms of the amount of the protein) were added into a buffer containing 50 mM Tris-HCl (pH=7.4) and 4 mM CaCl2, and 200 ul in total of the reaction solution was used in the assay. The reaction solution was reacted at room temperature for 30 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper. The glass fiber filter paper was washed twice with 250 ul of 50 mM Tris-HCl (pH=7.4) and then added to a counting vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Receptor binding-derived radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 442.35, ALogP 4.76, HBA 4, HBD 1, PSA 53.68, QED 0.62
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)CC(O)O4)CC2)ccc1Br
InChIKey: QVPKMBDEMNWGPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor Binding Assay: The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-OH-DPAT (final concentration: 0.5 nM), 1 ul of a test drug solution, and 149 ul of the h-5-HT1A/CHO membrane preparation (25 ug/well in terms of the amount of the protein) were added into a buffer containing 50 mM Tris-HCl (pH=7.4) and 4 mM CaCl2, and 200 ul in total of the reaction solution was used in the assay. The reaction solution was reacted at room temperature for 30 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper. The glass fiber filter paper was washed twice with 250 ul of 50 mM Tris-HCl (pH=7.4) and then added to a counting vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Receptor binding-derived radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 518.45, ALogP 4.26, HBA 6, HBD 1, PSA 68.23, QED 0.5
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4occ(O)c(=O)c4c3)CC2)ccc1Br
InChIKey: RYTARPUUWKIZPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor Binding Assay: The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-OH-DPAT (final concentration: 0.5 nM), 1 ul of a test drug solution, and 149 ul of the h-5-HT1A/CHO membrane preparation (25 ug/well in terms of the amount of the protein) were added into a buffer containing 50 mM Tris-HCl (pH=7.4) and 4 mM CaCl2, and 200 ul in total of the reaction solution was used in the assay. The reaction solution was reacted at room temperature for 30 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper. The glass fiber filter paper was washed twice with 250 ul of 50 mM Tris-HCl (pH=7.4) and then added to a counting vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Receptor binding-derived radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 516.43, ALogP 4.78, HBA 6, HBD 1, PSA 72.14, QED 0.41
Compound (SMILES): Oc1cc(CC2CCN(CCc3ccc4c(c3)C(O)CCO4)CC2)ccc1Br
InChIKey: WWMCHEJDFWDIKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor Binding Assay: The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-OH-DPAT (final concentration: 0.5 nM), 1 ul of a test drug solution, and 149 ul of the h-5-HT1A/CHO membrane preparation (25 ug/well in terms of the amount of the protein) were added into a buffer containing 50 mM Tris-HCl (pH=7.4) and 4 mM CaCl2, and 200 ul in total of the reaction solution was used in the assay. The reaction solution was reacted at room temperature for 30 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper. The glass fiber filter paper was washed twice with 250 ul of 50 mM Tris-HCl (pH=7.4) and then added to a counting vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Receptor binding-derived radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 446.39, ALogP 4.47, HBA 4, HBD 2, PSA 52.93, QED 0.71
Compound (SMILES): OCCOc1cc(CC2CCNCC2)ccc1Br
InChIKey: PDFBBWHSRAIGNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor Binding Assay: The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-OH-DPAT (final concentration: 0.5 nM), 1 ul of a test drug solution, and 149 ul of the h-5-HT1A/CHO membrane preparation (25 ug/well in terms of the amount of the protein) were added into a buffer containing 50 mM Tris-HCl (pH=7.4) and 4 mM CaCl2, and 200 ul in total of the reaction solution was used in the assay. The reaction solution was reacted at room temperature for 30 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper. The glass fiber filter paper was washed twice with 250 ul of 50 mM Tris-HCl (pH=7.4) and then added to a counting vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Receptor binding-derived radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.22, ALogP 2.36, HBA 3, HBD 2, PSA 41.49, QED 0.88
Compound (SMILES): CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2ccnc(-c3cnc4ccccc4c3)c12
InChIKey: QJDAITSHUWBARL-AFARHQOCSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldanamycin addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 520.64, ALogP 5.57, HBA 7, HBD 3, PSA 118.95, QED 0.27
Compound (SMILES): CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2cncc(-c3cnc4ccccc4c3)c12
InChIKey: ZNMJSCLURRKIMU-AFARHQOCSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldanamycin addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 520.64, ALogP 5.57, HBA 7, HBD 3, PSA 118.95, QED 0.27
Compound (SMILES): CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12
InChIKey: UUBOCEJSXAZAQJ-AFARHQOCSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldanamycin addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 520.64, ALogP 5.57, HBA 7, HBD 3, PSA 118.95, QED 0.27
Compound (SMILES): CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-c3cccnc3)c12
InChIKey: KXRXYDBRDVRGMB-KESTWPANSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldanamycin addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 470.58, ALogP 4.42, HBA 7, HBD 3, PSA 118.95, QED 0.38
Compound (SMILES): COc1cncc(-c2ccnc3c2c(C(C)C)nn3-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c1
InChIKey: KAWOVXHIQWTRSK-KESTWPANSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldanamycin addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 500.6, ALogP 4.43, HBA 8, HBD 3, PSA 128.18, QED 0.34
Compound (SMILES): CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-c3cnc4c(ccn4C)c3)c12
InChIKey: DGQOAAZPSNVXBT-AQYVVDRMSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldanamycin addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 523.64, ALogP 4.91, HBA 8, HBD 3, PSA 123.88, QED 0.29
Compound (SMILES): COc1ccc(-c2ccnc3c2c(C(C)C)nn3-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)cn1
InChIKey: KLAYJKPHZLLAOY-KESTWPANSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldanamycin addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 1168 nM (pChEMBL 5.929999828338623)
Descriptors: MW 500.6, ALogP 4.43, HBA 8, HBD 3, PSA 128.18, QED 0.34
Compound (SMILES): CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-c3cnc4c(c3)CCCC4)c12
InChIKey: RDTRCOIEFYHQNQ-AFARHQOCSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldanamycin addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 524.67, ALogP 5.3, HBA 7, HBD 3, PSA 118.95, QED 0.31
Compound (SMILES): CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-n3ccnc3)c12
InChIKey: IDITWHJDVNZPQJ-SAABIXHNSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldanamycin addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 459.55, ALogP 3.54, HBA 8, HBD 3, PSA 123.88, QED 0.41
Compound (SMILES): CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-n3cnc(-c4ccccc4)c3)c12
InChIKey: GENMTDUPEQXSFN-AFARHQOCSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldanamycin addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 535.65, ALogP 5.21, HBA 8, HBD 3, PSA 123.88, QED 0.26
Compound (SMILES): COc1cnc(N(C)C)nc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O
InChIKey: LXBXYZLFDBLELV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 555.44, ALogP 6.19, HBA 7, HBD 0, PSA 76.38, QED 0.28
Compound (SMILES): COc1cn(C)c(=O)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(C)nc(C)n1)C2=O
InChIKey: AAJIJBGNQAJINX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 142.6 nM (pChEMBL 6.849999904632568)
Descriptors: MW 519.01, ALogP 4.65, HBA 8, HBD 0, PSA 95.14, QED 0.38
Compound (SMILES): COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cn1)N(c1cc(Cl)ccc1C)C2=O
InChIKey: LQUVMDCDNGTXTQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 552.47, ALogP 5.76, HBA 8, HBD 0, PSA 89.27, QED 0.3