lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cccc(Cl)c4)c3N)ccc2[nH]1
InChIKey: YRQNKOIBSDPYQD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 351.8, ALogP 3.52, HBA 5, HBD 2, PSA 89.59, QED 0.55
Compound (SMILES): COc1ccc(-c2c[nH]c(C(=O)c3cnn(-c4ccc5[nH]c(C)nc5c4)c3N)c2)cc1
InChIKey: GCGQJJLZEUBSHE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 412.45, ALogP 3.87, HBA 6, HBD 3, PSA 114.61, QED 0.38
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(CN6CCC(F)(F)CC6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: OTZMRUFJZIGILY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR by time-resolved fluorescence or time-resolved fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 489.53, ALogP 4.58, HBA 6, HBD 3, PSA 108.62, QED 0.31
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(OC6COC6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: JQUMKNULUUVBGV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.45, ALogP 3.13, HBA 7, HBD 3, PSA 123.84, QED 0.37
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(O)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: SMAHSHLEAZMURC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 372.39, ALogP 3.06, HBA 6, HBD 4, PSA 125.61, QED 0.36
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(S(C)(=O)=O)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: HSDFQCXZKQOGKH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR by time-resolved fluorescence or time-resolved fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 434.48, ALogP 2.76, HBA 7, HBD 3, PSA 139.52, QED 0.37
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc(Br)c(Br)[nH]4)c3N)ccc2[nH]1
InChIKey: GGOULWQHNSLDAO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 464.12, ALogP 3.72, HBA 5, HBD 3, PSA 105.38, QED 0.4
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc(-c5cccnc5)c(-c5cccnc5)[nH]4)c3N)ccc2[nH]1
InChIKey: SFLNGTDFCHOKBR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 460.5, ALogP 4.32, HBA 7, HBD 3, PSA 131.16, QED 0.33
Compound (SMILES): CNC(=O)c1ccc(F)cc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
InChIKey: MVANLGQSPHWGFY-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as reduction of LTB4 formation preincubated with enzyme for 15 mins followed by calcimycin addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 418.48, ALogP 4, HBA 6, HBD 2, PSA 98.72, QED 0.52
Compound (SMILES): CNC(=O)c1ccc(C#N)cc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
InChIKey: RZAKHCVNJSYQOI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as reduction of LTB4 formation preincubated with enzyme for 15 mins followed by calcimycin addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 425.5, ALogP 3.73, HBA 7, HBD 2, PSA 122.51, QED 0.52
Compound (SMILES): CC(C)(C)n1c(-c2ccccc2C(=O)Nc2ccccn2)nc2cc(-c3cnc(N)nc3)ccc21
InChIKey: ILLHEVNYTPWDPF-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as reduction of LTB4 formation preincubated with enzyme for 15 mins followed by calcimycin addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 463.55, ALogP 5.14, HBA 7, HBD 2, PSA 111.61, QED 0.38
Compound (SMILES): c1cnc2c(N3CCNCC3)cccc2c1
InChIKey: DCUZDOXGNVJQQL-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 = 70.9 nM (pChEMBL 7.150000095367432)
Descriptors: MW 213.28, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): CCCc1nc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)cn1-c1ccc(Cl)cc1
InChIKey: XEOCHFFUOJNUJC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: For serotonin transporter binding assays, a reaction mixture with a final volume of 0.25 ml was prepared by mixing a test compound, human serotonin transporter membrane expressed in HEK-293 cells (PerkinElmer, 5 ug/well), [3H]Imipramine (PerkinElmer, 2 nM) and 50 mM Tris-HCl (pH 7.4) buffer containing 120 mM NaCl and 5 mM KCl. The reaction mixture was incubated for 30 min at 27° C., and harvested through filtermate A glass fiber filter presoaked in 0.5% PEI with ice cold 50 mM Tris-HCl buffer (pH 7.4) containing 0.9% NaCl.
Measurement: IC50 = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 520.89, ALogP 5.34, HBA 5, HBD 1, PSA 53.4, QED 0.44
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc(Cl)cc1
InChIKey: OLAMLYBYQCPMGU-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 520.89, ALogP 5.39, HBA 5, HBD 1, PSA 53.4, QED 0.42
Compound (SMILES): CCc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: SPHYMLXPNYQMAB-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 = 319 nM (pChEMBL 6.5)
Descriptors: MW 710.33, ALogP 8.42, HBA 5, HBD 1, PSA 53.4, QED 0.18
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 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 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 669.49, ALogP 7.73, HBA 5, HBD 1, PSA 53.4, QED 0.19
Compound (SMILES): COc1ccccc1-n1c(C)nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c1C
InChIKey: YEQXNYBUJMFQJY-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 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 491.64, ALogP 3.03, HBA 7, HBD 2, PSA 82.86, QED 0.5
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 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 = 438 nM (pChEMBL 6.360000133514404)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: For serotonin transporter binding assays, a reaction mixture with a final volume of 0.25 ml was prepared by mixing a test compound, human serotonin transporter membrane expressed in HEK-293 cells (PerkinElmer, 5 ug/well), [3H]Imipramine (PerkinElmer, 2 nM) and 50 mM Tris-HCl (pH 7.4) buffer containing 120 mM NaCl and 5 mM KCl. The reaction mixture was incubated for 30 min at 27° C., and harvested through filtermate A glass fiber filter presoaked in 0.5% PEI with ice cold 50 mM Tris-HCl buffer (pH 7.4) containing 0.9% NaCl.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 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 = 661 nM (pChEMBL 6.179999828338623)
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 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 = 63 nM (pChEMBL 7.199999809265137)
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 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 = 16 nM (pChEMBL 7.800000190734863)
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 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 = 23 nM (pChEMBL 7.639999866485596)
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 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 = 27 nM (pChEMBL 7.570000171661377)
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 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 = 635 nM (pChEMBL 6.199999809265137)
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 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 = 297 nM (pChEMBL 6.53000020980835)
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 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 = 463 nM (pChEMBL 6.329999923706055)
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 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 = 264 nM (pChEMBL 6.579999923706055)
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 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 = 78.1 nM (pChEMBL 7.110000133514404)
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 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 = 68.2 nM (pChEMBL 7.170000076293945)
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 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 = 1262 nM (pChEMBL 5.900000095367432)
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 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 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 389.93, ALogP 4.04, HBA 4, HBD 3, PSA 82.7, QED 0.7
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 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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 555.43, ALogP 7.12, HBA 4, HBD 3, PSA 79.04, QED 0.29
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 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 = 4943 nM (pChEMBL 5.309999942779541)
Descriptors: MW 422.96, ALogP 5.2, HBA 4, HBD 1, PSA 59.81, QED 0.61
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 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 = 180 nM (pChEMBL 6.75)
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 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 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 423.95, ALogP 4.6, HBA 5, HBD 1, PSA 72.7, QED 0.65
Compound (SMILES): O=C(N[C@H]1CC[C@H](Cn2cc(Cl)c(CO)n2)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIKey: MRZCTSJNLTVOQB-AULYBMBSSA-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 = 4847 nM (pChEMBL 5.320000171661377)
Descriptors: MW 450.29, ALogP 4.69, HBA 4, HBD 2, PSA 67.15, QED 0.69
Compound (SMILES): CCc1cc(C)n(C[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n1
InChIKey: KUKANTJOKSAEMK-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 427.9, ALogP 5.41, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): Nc1nc(N)c2ccc(-c3ccccc3N)cc2n1
InChIKey: LVJUSLNXDRMERX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 251.29, ALogP 2.04, HBA 5, HBD 3, PSA 103.84, QED 0.57
Compound (SMILES): COc1ccc(OC)c(-c2ccc3c(N)nc(N)nc3c2)c1
InChIKey: IFLADHLPWSCQJK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 296.33, ALogP 2.48, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): COc1ccc(CO)cc1-c1cc2nc(N)nc(N)c2cc1C
InChIKey: QIAAYDXVTJFGSV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 310.36, ALogP 2.27, HBA 6, HBD 3, PSA 107.28, QED 0.68
Compound (SMILES): Cc1cc2c(N)nc(N)nc2cc1-c1cccc2[nH]ccc12
InChIKey: FFTBXPJZLDTUDN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 289.34, ALogP 3.25, HBA 4, HBD 3, PSA 93.61, QED 0.5
Compound (SMILES): Nc1nc(N)c2cc(Cn3ccnc3)c(-c3ccc(CO)c(CO)c3)cc2n1
InChIKey: KHXQSOCPVWGFGA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 376.42, ALogP 1.69, HBA 8, HBD 4, PSA 136.1, QED 0.42
Compound (SMILES): [C-]#[N+]c1cccc(-c2cc3nc(N)nc(N)c3cc2C)c1
InChIKey: NUIZNEMWHDKGNI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 275.32, ALogP 3.32, HBA 4, HBD 2, PSA 82.18, QED 0.67
Compound (SMILES): [C-]#[N+]c1cc(N)cc(-c2cc3nc(N)nc(N)c3cc2C)c1
InChIKey: LRLRSANUFXZHLP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 290.33, ALogP 2.9, HBA 5, HBD 3, PSA 108.2, QED 0.47
Compound (SMILES): [C-]#[N+]Cc1cccc(-c2cc3nc(N)nc(N)c3cc2C)c1
InChIKey: FFCMYKPNNBWSOB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 289.34, ALogP 3.19, HBA 4, HBD 2, PSA 82.18, QED 0.71