lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1c(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: PXWTVOJRXKUHBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 669.49, ALogP 7.73, HBA 5, HBD 1, PSA 53.4, QED 0.19
Compound (SMILES): CCCn1c(C)nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3C)CC2)c1C
InChIKey: ULVJNAKJPCJFNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 448.01, ALogP 2.78, HBA 6, HBD 2, PSA 73.63, QED 0.65
Compound (SMILES): COc1ccccc1-n1c(C)nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c1C
InChIKey: YEQXNYBUJMFQJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 491.64, ALogP 3.03, HBA 7, HBD 2, PSA 82.86, QED 0.5
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3nc(C)n(-c4ccccc4Cl)c3C)CC2)c1C
InChIKey: SPAJSYZGCASIAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 494.08, ALogP 5.09, HBA 5, HBD 1, PSA 53.4, QED 0.44
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C(C)C)n(-c4ccccc4)c3C)CC2)c1C
InChIKey: INVALLJJWAMREW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 489.66, ALogP 3.83, HBA 6, HBD 2, PSA 73.63, QED 0.5
Compound (SMILES): CCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccccc1
InChIKey: SUSGUHROFJZWAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 475.64, ALogP 3.27, HBA 6, HBD 2, PSA 73.63, QED 0.52
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)cn1-c1ccc(Cl)cc1
InChIKey: XQNUHOBXWNJGHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 510.08, ALogP 4.01, HBA 6, HBD 2, PSA 73.63, QED 0.46
Compound (SMILES): COc1cc(OC)cc(-n2c(C)nc(C(=O)NCCN3CCN(c4cccc(C)c4C)CC3)c2C)c1
InChIKey: JIACONMAGCAQCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 491.64, ALogP 3.68, HBA 7, HBD 1, PSA 71.86, QED 0.52
Compound (SMILES): Cc1cccc(N2CCN(CCNC(=O)c3nc(C(C)C)n(-c4ccccc4)c3C)CC2)c1C
InChIKey: OYSYRCCOWAOQDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 459.64, ALogP 4.47, HBA 5, HBD 1, PSA 53.4, QED 0.57
Compound (SMILES): Cc1cccc(N2CCN(CCNC(=O)c3nc(C)n(-c4ccc(F)cc4)c3C)CC2)c1C
InChIKey: GOTNCIJNEMSYQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 449.57, ALogP 3.8, HBA 5, HBD 1, PSA 53.4, QED 0.62
Compound (SMILES): Cc1cccc(N2CCN(CCNC(=O)c3nc(C)n(-c4ccc5c(c4)OCO5)c3C)CC2)c1C
InChIKey: ASCMXYZEXRDQLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 475.59, ALogP 3.39, HBA 7, HBD 1, PSA 71.86, QED 0.59
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)cn1-c1ccccc1
InChIKey: ASQAAUGFBFTGLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.64, ALogP 3.35, HBA 6, HBD 2, PSA 73.63, QED 0.5
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccccn4)c3C)CC2)c1C
InChIKey: MKONVJWMCLCPCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 446.6, ALogP 3.44, HBA 6, HBD 1, PSA 66.29, QED 0.56
Compound (SMILES): COc1ccc(-n2cc(C(=O)NCC(O)CN3CCN(c4cccc(Cl)c4Cl)CC3)nc2-c2ccccc2)cc1
InChIKey: CUBBXRQMBRNCPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 580.52, ALogP 4.77, HBA 7, HBD 2, PSA 82.86, QED 0.3
Compound (SMILES): CCCc1nc(C(=O)NC[C@H](O)CN2CCN(c3cccc(Cl)c3Cl)CC2)cn1-c1ccc(Cl)cc1
InChIKey: JFXAHYFMZDUZMA-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 550.92, ALogP 4.7, HBA 6, HBD 2, PSA 73.63, QED 0.4
Compound (SMILES): Cc1ccc(-n2c(C)nc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)c2C)cc1
InChIKey: FZBPFTYHSMCPFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 459.64, ALogP 4.36, HBA 5, HBD 1, PSA 53.4, QED 0.53
Compound (SMILES): Cc1ccc(-n2c(C)nc(C(=O)NCC(O)CN3CCN(c4cccc(C)c4C)CC3)c2C)cc1
InChIKey: DODNFAIZJDWBTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 475.64, ALogP 3.33, HBA 6, HBD 2, PSA 73.63, QED 0.55
Compound (SMILES): CCc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: RRISOQPBQQGKQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 675.89, ALogP 7.77, HBA 5, HBD 1, PSA 53.4, QED 0.18
Compound (SMILES): CCc1[nH]nc(NC[C@H]2CC[C@H](NC(=O)c3cc(Cl)cnc3C)CC2)c1C
InChIKey: KQQMWFWXNSJHJA-KOMQPUFPSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Homogeneous Time-Resolved Fluorescence Assay: Chinese hamster ovary (CHO) cells expressing either the human or rat recombinant CRF-1 or human CRF-2alpha (Chen et al, Proc Natl Acad Sci USA 90, 8967-8971, 1993; Liaw et al, Endocrinology 137, 72-77, 1996) are propagated in Dulbecco's modified Eagle medium supplemented with 10% foetal calf serum, non-essential amino acids, 100 U/ml penicillin, 100 mg/l streptomycin and 1 g/l geneticin. CHO cells expressing the rat CRF-2beta receptor (Wu et al, Endocrinology 148, 1675-1687, 2007) are propagated in HAM's-F12 Glutamax supplemented with 10% foetal calf serum, 100 IU/ml penicillin, 100 mg/l streptomycin, 600 ug/ml hygromycin, 10 ug/ml blasticidin and induced with 1 ug/ml of tetracyclin for 24 hours prior to experimentation. For cyclic AMP determinations the Homogeneous Time-Resolved Fluoresce (HTRF) CAMP dynamic 2 kit (Cisbio International, France) was used as per manufacturers' instructions.
Measurement: IC50 = 4878 nM (pChEMBL 5.309999942779541)
Descriptors: MW 389.93, ALogP 4.04, HBA 4, HBD 3, PSA 82.7, QED 0.7
Compound (SMILES): O=C(O)Cc1ccc(NC[C@H]2CC[C@@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)cc1
InChIKey: CDUUPHUMLLMQEX-RHNCMZPLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Homogeneous Time-Resolved Fluorescence Assay: Chinese hamster ovary (CHO) cells expressing either the human or rat recombinant CRF-1 or human CRF-2alpha (Chen et al, Proc Natl Acad Sci USA 90, 8967-8971, 1993; Liaw et al, Endocrinology 137, 72-77, 1996) are propagated in Dulbecco's modified Eagle medium supplemented with 10% foetal calf serum, non-essential amino acids, 100 U/ml penicillin, 100 mg/l streptomycin and 1 g/l geneticin. CHO cells expressing the rat CRF-2beta receptor (Wu et al, Endocrinology 148, 1675-1687, 2007) are propagated in HAM's-F12 Glutamax supplemented with 10% foetal calf serum, 100 IU/ml penicillin, 100 mg/l streptomycin, 600 ug/ml hygromycin, 10 ug/ml blasticidin and induced with 1 ug/ml of tetracyclin for 24 hours prior to experimentation. For cyclic AMP determinations the Homogeneous Time-Resolved Fluoresce (HTRF) CAMP dynamic 2 kit (Cisbio International, France) was used as per manufacturers' instructions.
Measurement: IC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 468.9, ALogP 5.39, HBA 3, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): COc1ccc(-c2c(NC[C@H]3CC[C@H](NC(=O)c4cc(C(F)(F)F)ccc4Cl)CC3)n[nH]c2C)c(Cl)c1
InChIKey: DOEWJZPYNWPPDF-JCNLHEQBSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Homogeneous Time-Resolved Fluorescence Assay: Chinese hamster ovary (CHO) cells expressing either the human or rat recombinant CRF-1 or human CRF-2alpha (Chen et al, Proc Natl Acad Sci USA 90, 8967-8971, 1993; Liaw et al, Endocrinology 137, 72-77, 1996) are propagated in Dulbecco's modified Eagle medium supplemented with 10% foetal calf serum, non-essential amino acids, 100 U/ml penicillin, 100 mg/l streptomycin and 1 g/l geneticin. CHO cells expressing the rat CRF-2beta receptor (Wu et al, Endocrinology 148, 1675-1687, 2007) are propagated in HAM's-F12 Glutamax supplemented with 10% foetal calf serum, 100 IU/ml penicillin, 100 mg/l streptomycin, 600 ug/ml hygromycin, 10 ug/ml blasticidin and induced with 1 ug/ml of tetracyclin for 24 hours prior to experimentation. For cyclic AMP determinations the Homogeneous Time-Resolved Fluoresce (HTRF) CAMP dynamic 2 kit (Cisbio International, France) was used as per manufacturers' instructions.
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 555.43, ALogP 7.12, HBA 4, HBD 3, PSA 79.04, QED 0.29
Compound (SMILES): CCc1cc(CC)n(C[C@H]2CC[C@H](NC(=O)c3cc(Cl)cnc3C)CC2)n1
InChIKey: YFGJKTCILASHFF-RZDIXWSQSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Homogeneous Time-Resolved Fluorescence Assay: Chinese hamster ovary (CHO) cells expressing either the human or rat recombinant CRF-1 or human CRF-2alpha (Chen et al, Proc Natl Acad Sci USA 90, 8967-8971, 1993; Liaw et al, Endocrinology 137, 72-77, 1996) are propagated in Dulbecco's modified Eagle medium supplemented with 10% foetal calf serum, non-essential amino acids, 100 U/ml penicillin, 100 mg/l streptomycin and 1 g/l geneticin. CHO cells expressing the rat CRF-2beta receptor (Wu et al, Endocrinology 148, 1675-1687, 2007) are propagated in HAM's-F12 Glutamax supplemented with 10% foetal calf serum, 100 IU/ml penicillin, 100 mg/l streptomycin, 600 ug/ml hygromycin, 10 ug/ml blasticidin and induced with 1 ug/ml of tetracyclin for 24 hours prior to experimentation. For cyclic AMP determinations the Homogeneous Time-Resolved Fluoresce (HTRF) CAMP dynamic 2 kit (Cisbio International, France) was used as per manufacturers' instructions.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.94, ALogP 4.35, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Cc1ncc(Cl)cc1C(=O)N[C@H]1CC[C@H](Cn2cc3c(n2)CCCC3)CC1
InChIKey: LTMGOEAKUDIGQE-RZDIXWSQSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Homogeneous Time-Resolved Fluorescence Assay: Chinese hamster ovary (CHO) cells expressing either the human or rat recombinant CRF-1 or human CRF-2alpha (Chen et al, Proc Natl Acad Sci USA 90, 8967-8971, 1993; Liaw et al, Endocrinology 137, 72-77, 1996) are propagated in Dulbecco's modified Eagle medium supplemented with 10% foetal calf serum, non-essential amino acids, 100 U/ml penicillin, 100 mg/l streptomycin and 1 g/l geneticin. CHO cells expressing the rat CRF-2beta receptor (Wu et al, Endocrinology 148, 1675-1687, 2007) are propagated in HAM's-F12 Glutamax supplemented with 10% foetal calf serum, 100 IU/ml penicillin, 100 mg/l streptomycin, 600 ug/ml hygromycin, 10 ug/ml blasticidin and induced with 1 ug/ml of tetracyclin for 24 hours prior to experimentation. For cyclic AMP determinations the Homogeneous Time-Resolved Fluoresce (HTRF) CAMP dynamic 2 kit (Cisbio International, France) was used as per manufacturers' instructions.
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 386.93, ALogP 4.11, HBA 4, HBD 1, PSA 59.81, QED 0.86
Compound (SMILES): Cc1ncc(Cl)cc1C(=O)N[C@H]1CC[C@@H](Cn2nc(-c3ccccc3)cc2C)CC1
InChIKey: UTRUIFXMYSIHGC-RVWIWJKTSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Homogeneous Time-Resolved Fluorescence Assay: Chinese hamster ovary (CHO) cells expressing either the human or rat recombinant CRF-1 or human CRF-2alpha (Chen et al, Proc Natl Acad Sci USA 90, 8967-8971, 1993; Liaw et al, Endocrinology 137, 72-77, 1996) are propagated in Dulbecco's modified Eagle medium supplemented with 10% foetal calf serum, non-essential amino acids, 100 U/ml penicillin, 100 mg/l streptomycin and 1 g/l geneticin. CHO cells expressing the rat CRF-2beta receptor (Wu et al, Endocrinology 148, 1675-1687, 2007) are propagated in HAM's-F12 Glutamax supplemented with 10% foetal calf serum, 100 IU/ml penicillin, 100 mg/l streptomycin, 600 ug/ml hygromycin, 10 ug/ml blasticidin and induced with 1 ug/ml of tetracyclin for 24 hours prior to experimentation. For cyclic AMP determinations the Homogeneous Time-Resolved Fluoresce (HTRF) CAMP dynamic 2 kit (Cisbio International, France) was used as per manufacturers' instructions.
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 422.96, ALogP 5.2, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): Cc1cn(C[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)nc1C
InChIKey: CYEKERUNBYWVCC-KOMQPUFPSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Homogeneous Time-Resolved Fluorescence Assay: Chinese hamster ovary (CHO) cells expressing either the human or rat recombinant CRF-1 or human CRF-2alpha (Chen et al, Proc Natl Acad Sci USA 90, 8967-8971, 1993; Liaw et al, Endocrinology 137, 72-77, 1996) are propagated in Dulbecco's modified Eagle medium supplemented with 10% foetal calf serum, non-essential amino acids, 100 U/ml penicillin, 100 mg/l streptomycin and 1 g/l geneticin. CHO cells expressing the rat CRF-2beta receptor (Wu et al, Endocrinology 148, 1675-1687, 2007) are propagated in HAM's-F12 Glutamax supplemented with 10% foetal calf serum, 100 IU/ml penicillin, 100 mg/l streptomycin, 600 ug/ml hygromycin, 10 ug/ml blasticidin and induced with 1 ug/ml of tetracyclin for 24 hours prior to experimentation. For cyclic AMP determinations the Homogeneous Time-Resolved Fluoresce (HTRF) CAMP dynamic 2 kit (Cisbio International, France) was used as per manufacturers' instructions.
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 413.87, ALogP 5.16, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): Cc1cnn(C[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1C
InChIKey: MCOFQVSKAQKXFA-KOMQPUFPSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Homogeneous Time-Resolved Fluorescence Assay: Chinese hamster ovary (CHO) cells expressing either the human or rat recombinant CRF-1 or human CRF-2alpha (Chen et al, Proc Natl Acad Sci USA 90, 8967-8971, 1993; Liaw et al, Endocrinology 137, 72-77, 1996) are propagated in Dulbecco's modified Eagle medium supplemented with 10% foetal calf serum, non-essential amino acids, 100 U/ml penicillin, 100 mg/l streptomycin and 1 g/l geneticin. CHO cells expressing the rat CRF-2beta receptor (Wu et al, Endocrinology 148, 1675-1687, 2007) are propagated in HAM's-F12 Glutamax supplemented with 10% foetal calf serum, 100 IU/ml penicillin, 100 mg/l streptomycin, 600 ug/ml hygromycin, 10 ug/ml blasticidin and induced with 1 ug/ml of tetracyclin for 24 hours prior to experimentation. For cyclic AMP determinations the Homogeneous Time-Resolved Fluoresce (HTRF) CAMP dynamic 2 kit (Cisbio International, France) was used as per manufacturers' instructions.
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 413.87, ALogP 5.16, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): O=C(N[C@H]1CC[C@H](Cn2ncc3c2CCC3)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIKey: KAUBLHQZGOJOTO-SAZUREKKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Homogeneous Time-Resolved Fluorescence Assay: Chinese hamster ovary (CHO) cells expressing either the human or rat recombinant CRF-1 or human CRF-2alpha (Chen et al, Proc Natl Acad Sci USA 90, 8967-8971, 1993; Liaw et al, Endocrinology 137, 72-77, 1996) are propagated in Dulbecco's modified Eagle medium supplemented with 10% foetal calf serum, non-essential amino acids, 100 U/ml penicillin, 100 mg/l streptomycin and 1 g/l geneticin. CHO cells expressing the rat CRF-2beta receptor (Wu et al, Endocrinology 148, 1675-1687, 2007) are propagated in HAM's-F12 Glutamax supplemented with 10% foetal calf serum, 100 IU/ml penicillin, 100 mg/l streptomycin, 600 ug/ml hygromycin, 10 ug/ml blasticidin and induced with 1 ug/ml of tetracyclin for 24 hours prior to experimentation. For cyclic AMP determinations the Homogeneous Time-Resolved Fluoresce (HTRF) CAMP dynamic 2 kit (Cisbio International, France) was used as per manufacturers' instructions.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 425.88, ALogP 5.03, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): O=C(N[C@H]1CC[C@H](Cn2cc3c(n2)CCC3)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIKey: NVMLZAHNDZRDTM-SAZUREKKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Homogeneous Time-Resolved Fluorescence Assay: Chinese hamster ovary (CHO) cells expressing either the human or rat recombinant CRF-1 or human CRF-2alpha (Chen et al, Proc Natl Acad Sci USA 90, 8967-8971, 1993; Liaw et al, Endocrinology 137, 72-77, 1996) are propagated in Dulbecco's modified Eagle medium supplemented with 10% foetal calf serum, non-essential amino acids, 100 U/ml penicillin, 100 mg/l streptomycin and 1 g/l geneticin. CHO cells expressing the rat CRF-2beta receptor (Wu et al, Endocrinology 148, 1675-1687, 2007) are propagated in HAM's-F12 Glutamax supplemented with 10% foetal calf serum, 100 IU/ml penicillin, 100 mg/l streptomycin, 600 ug/ml hygromycin, 10 ug/ml blasticidin and induced with 1 ug/ml of tetracyclin for 24 hours prior to experimentation. For cyclic AMP determinations the Homogeneous Time-Resolved Fluoresce (HTRF) CAMP dynamic 2 kit (Cisbio International, France) was used as per manufacturers' instructions.
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 425.88, ALogP 5.03, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): Cc1ncc(Cl)cc1C(=O)N[C@H]1CC[C@@H](Cn2nc(-c3ccc(F)cc3)cc2C)CC1
InChIKey: HDVKCZBTJPPTOY-UEDWGHLCSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Homogeneous Time-Resolved Fluorescence Assay: Chinese hamster ovary (CHO) cells expressing either the human or rat recombinant CRF-1 or human CRF-2alpha (Chen et al, Proc Natl Acad Sci USA 90, 8967-8971, 1993; Liaw et al, Endocrinology 137, 72-77, 1996) are propagated in Dulbecco's modified Eagle medium supplemented with 10% foetal calf serum, non-essential amino acids, 100 U/ml penicillin, 100 mg/l streptomycin and 1 g/l geneticin. CHO cells expressing the rat CRF-2beta receptor (Wu et al, Endocrinology 148, 1675-1687, 2007) are propagated in HAM's-F12 Glutamax supplemented with 10% foetal calf serum, 100 IU/ml penicillin, 100 mg/l streptomycin, 600 ug/ml hygromycin, 10 ug/ml blasticidin and induced with 1 ug/ml of tetracyclin for 24 hours prior to experimentation. For cyclic AMP determinations the Homogeneous Time-Resolved Fluoresce (HTRF) CAMP dynamic 2 kit (Cisbio International, France) was used as per manufacturers' instructions.
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 440.95, ALogP 5.34, HBA 4, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): Cc1ncc(Cl)cc1C(=O)N[C@H]1CC[C@H](Cn2nc(-c3cccnc3)cc2C)CC1
InChIKey: FAZYIPVDSLLNSX-IRJFHVNHSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Homogeneous Time-Resolved Fluorescence Assay: Chinese hamster ovary (CHO) cells expressing either the human or rat recombinant CRF-1 or human CRF-2alpha (Chen et al, Proc Natl Acad Sci USA 90, 8967-8971, 1993; Liaw et al, Endocrinology 137, 72-77, 1996) are propagated in Dulbecco's modified Eagle medium supplemented with 10% foetal calf serum, non-essential amino acids, 100 U/ml penicillin, 100 mg/l streptomycin and 1 g/l geneticin. CHO cells expressing the rat CRF-2beta receptor (Wu et al, Endocrinology 148, 1675-1687, 2007) are propagated in HAM's-F12 Glutamax supplemented with 10% foetal calf serum, 100 IU/ml penicillin, 100 mg/l streptomycin, 600 ug/ml hygromycin, 10 ug/ml blasticidin and induced with 1 ug/ml of tetracyclin for 24 hours prior to experimentation. For cyclic AMP determinations the Homogeneous Time-Resolved Fluoresce (HTRF) CAMP dynamic 2 kit (Cisbio International, France) was used as per manufacturers' instructions.
Measurement: IC50 = 3737 nM (pChEMBL 5.429999828338623)
Descriptors: MW 423.95, ALogP 4.6, HBA 5, HBD 1, PSA 72.7, QED 0.65
Compound (SMILES): Cc1cc(C)n(C[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)cnc3C)CC2)n1
InChIKey: JKLLQCCOTMYIGE-JCNLHEQBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Homogeneous Time-Resolved Fluorescence Assay: Chinese hamster ovary (CHO) cells expressing either the human or rat recombinant CRF-1 or human CRF-2alpha (Chen et al, Proc Natl Acad Sci USA 90, 8967-8971, 1993; Liaw et al, Endocrinology 137, 72-77, 1996) are propagated in Dulbecco's modified Eagle medium supplemented with 10% foetal calf serum, non-essential amino acids, 100 U/ml penicillin, 100 mg/l streptomycin and 1 g/l geneticin. CHO cells expressing the rat CRF-2beta receptor (Wu et al, Endocrinology 148, 1675-1687, 2007) are propagated in HAM's-F12 Glutamax supplemented with 10% foetal calf serum, 100 IU/ml penicillin, 100 mg/l streptomycin, 600 ug/ml hygromycin, 10 ug/ml blasticidin and induced with 1 ug/ml of tetracyclin for 24 hours prior to experimentation. For cyclic AMP determinations the Homogeneous Time-Resolved Fluoresce (HTRF) CAMP dynamic 2 kit (Cisbio International, France) was used as per manufacturers' instructions.
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 394.44, ALogP 4.21, HBA 4, HBD 1, PSA 59.81, QED 0.85
Compound (SMILES): COc1ccc(-c2cc(C)n(C[C@H]3CC[C@H](NC(=O)c4cc(C(F)(F)F)ccc4Cl)CC3)n2)cc1
InChIKey: SUUSNFSQMHCMDE-IRJFHVNHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Homogeneous Time-Resolved Fluorescence Assay: Chinese hamster ovary (CHO) cells expressing either the human or rat recombinant CRF-1 or human CRF-2alpha (Chen et al, Proc Natl Acad Sci USA 90, 8967-8971, 1993; Liaw et al, Endocrinology 137, 72-77, 1996) are propagated in Dulbecco's modified Eagle medium supplemented with 10% foetal calf serum, non-essential amino acids, 100 U/ml penicillin, 100 mg/l streptomycin and 1 g/l geneticin. CHO cells expressing the rat CRF-2beta receptor (Wu et al, Endocrinology 148, 1675-1687, 2007) are propagated in HAM's-F12 Glutamax supplemented with 10% foetal calf serum, 100 IU/ml penicillin, 100 mg/l streptomycin, 600 ug/ml hygromycin, 10 ug/ml blasticidin and induced with 1 ug/ml of tetracyclin for 24 hours prior to experimentation. For cyclic AMP determinations the Homogeneous Time-Resolved Fluoresce (HTRF) CAMP dynamic 2 kit (Cisbio International, France) was used as per manufacturers' instructions.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 505.97, ALogP 6.53, HBA 4, HBD 1, PSA 56.15, QED 0.41
Compound (SMILES): Cc1cc(-c2ccc3c(c2)OCO3)nn1C[C@H]1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIKey: ZXYCVPWDDSAHKJ-RUCARUNLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Homogeneous Time-Resolved Fluorescence Assay: Chinese hamster ovary (CHO) cells expressing either the human or rat recombinant CRF-1 or human CRF-2alpha (Chen et al, Proc Natl Acad Sci USA 90, 8967-8971, 1993; Liaw et al, Endocrinology 137, 72-77, 1996) are propagated in Dulbecco's modified Eagle medium supplemented with 10% foetal calf serum, non-essential amino acids, 100 U/ml penicillin, 100 mg/l streptomycin and 1 g/l geneticin. CHO cells expressing the rat CRF-2beta receptor (Wu et al, Endocrinology 148, 1675-1687, 2007) are propagated in HAM's-F12 Glutamax supplemented with 10% foetal calf serum, 100 IU/ml penicillin, 100 mg/l streptomycin, 600 ug/ml hygromycin, 10 ug/ml blasticidin and induced with 1 ug/ml of tetracyclin for 24 hours prior to experimentation. For cyclic AMP determinations the Homogeneous Time-Resolved Fluoresce (HTRF) CAMP dynamic 2 kit (Cisbio International, France) was used as per manufacturers' instructions.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 519.95, ALogP 6.25, HBA 5, HBD 1, PSA 65.38, QED 0.43
Compound (SMILES): Cc1cc(CO)n(C[C@H]2CC[C@H](NC(=O)c3cc(Cl)cnc3C)CC2)n1
InChIKey: ACRFXQOGJGDSAR-KOMQPUFPSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Homogeneous Time-Resolved Fluorescence Assay: Chinese hamster ovary (CHO) cells expressing either the human or rat recombinant CRF-1 or human CRF-2alpha (Chen et al, Proc Natl Acad Sci USA 90, 8967-8971, 1993; Liaw et al, Endocrinology 137, 72-77, 1996) are propagated in Dulbecco's modified Eagle medium supplemented with 10% foetal calf serum, non-essential amino acids, 100 U/ml penicillin, 100 mg/l streptomycin and 1 g/l geneticin. CHO cells expressing the rat CRF-2beta receptor (Wu et al, Endocrinology 148, 1675-1687, 2007) are propagated in HAM's-F12 Glutamax supplemented with 10% foetal calf serum, 100 IU/ml penicillin, 100 mg/l streptomycin, 600 ug/ml hygromycin, 10 ug/ml blasticidin and induced with 1 ug/ml of tetracyclin for 24 hours prior to experimentation. For cyclic AMP determinations the Homogeneous Time-Resolved Fluoresce (HTRF) CAMP dynamic 2 kit (Cisbio International, France) was used as per manufacturers' instructions.
Measurement: IC50 = 6956 nM (pChEMBL 5.159999847412109)
Descriptors: MW 376.89, ALogP 3.03, HBA 5, HBD 2, PSA 80.04, QED 0.84
Compound (SMILES): Cc1ncc(Cl)cc1C(=O)N[C@H]1CC[C@H](Cn2nc(CO)cc2C)CC1
InChIKey: TWBGPAWOFRHVHU-KOMQPUFPSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Homogeneous Time-Resolved Fluorescence Assay: Chinese hamster ovary (CHO) cells expressing either the human or rat recombinant CRF-1 or human CRF-2alpha (Chen et al, Proc Natl Acad Sci USA 90, 8967-8971, 1993; Liaw et al, Endocrinology 137, 72-77, 1996) are propagated in Dulbecco's modified Eagle medium supplemented with 10% foetal calf serum, non-essential amino acids, 100 U/ml penicillin, 100 mg/l streptomycin and 1 g/l geneticin. CHO cells expressing the rat CRF-2beta receptor (Wu et al, Endocrinology 148, 1675-1687, 2007) are propagated in HAM's-F12 Glutamax supplemented with 10% foetal calf serum, 100 IU/ml penicillin, 100 mg/l streptomycin, 600 ug/ml hygromycin, 10 ug/ml blasticidin and induced with 1 ug/ml of tetracyclin for 24 hours prior to experimentation. For cyclic AMP determinations the Homogeneous Time-Resolved Fluoresce (HTRF) CAMP dynamic 2 kit (Cisbio International, France) was used as per manufacturers' instructions.
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 376.89, ALogP 3.03, HBA 5, HBD 2, PSA 80.04, QED 0.84
Compound (SMILES): Cc1cc(C(C)C)n(C[C@H]2CC[C@H](NC(=O)c3cc(Cl)cnc3C)CC2)n1
InChIKey: VFTPTHOIZIMBGU-SAABIXHNSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Homogeneous Time-Resolved Fluorescence Assay: Chinese hamster ovary (CHO) cells expressing either the human or rat recombinant CRF-1 or human CRF-2alpha (Chen et al, Proc Natl Acad Sci USA 90, 8967-8971, 1993; Liaw et al, Endocrinology 137, 72-77, 1996) are propagated in Dulbecco's modified Eagle medium supplemented with 10% foetal calf serum, non-essential amino acids, 100 U/ml penicillin, 100 mg/l streptomycin and 1 g/l geneticin. CHO cells expressing the rat CRF-2beta receptor (Wu et al, Endocrinology 148, 1675-1687, 2007) are propagated in HAM's-F12 Glutamax supplemented with 10% foetal calf serum, 100 IU/ml penicillin, 100 mg/l streptomycin, 600 ug/ml hygromycin, 10 ug/ml blasticidin and induced with 1 ug/ml of tetracyclin for 24 hours prior to experimentation. For cyclic AMP determinations the Homogeneous Time-Resolved Fluoresce (HTRF) CAMP dynamic 2 kit (Cisbio International, France) was used as per manufacturers' instructions.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 388.94, ALogP 4.66, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): CCc1cc(CC)n(C[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n1
InChIKey: YRZWOGUFXLWUKM-CZIWCDLHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Homogeneous Time-Resolved Fluorescence Assay: Chinese hamster ovary (CHO) cells expressing either the human or rat recombinant CRF-1 or human CRF-2alpha (Chen et al, Proc Natl Acad Sci USA 90, 8967-8971, 1993; Liaw et al, Endocrinology 137, 72-77, 1996) are propagated in Dulbecco's modified Eagle medium supplemented with 10% foetal calf serum, non-essential amino acids, 100 U/ml penicillin, 100 mg/l streptomycin and 1 g/l geneticin. CHO cells expressing the rat CRF-2beta receptor (Wu et al, Endocrinology 148, 1675-1687, 2007) are propagated in HAM's-F12 Glutamax supplemented with 10% foetal calf serum, 100 IU/ml penicillin, 100 mg/l streptomycin, 600 ug/ml hygromycin, 10 ug/ml blasticidin and induced with 1 ug/ml of tetracyclin for 24 hours prior to experimentation. For cyclic AMP determinations the Homogeneous Time-Resolved Fluoresce (HTRF) CAMP dynamic 2 kit (Cisbio International, France) was used as per manufacturers' instructions.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 441.93, ALogP 5.67, HBA 3, HBD 1, PSA 46.92, QED 0.63