lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(F)(c1ccccc1F)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
InChIKey: CIPDXPRHJKCMTE-HBKKXGJPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: Methods: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (SEQ ID NO:1: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards the p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1x Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 565.02, ALogP 6.69, HBA 7, HBD 1, PSA 102.49, QED 0.25
Compound (SMILES): CC(F)(c1ncccc1F)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
InChIKey: MSPPIUHJYUTICQ-SWGGNHTLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: Methods: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (SEQ ID NO:1: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards the p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1x Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 566.01, ALogP 6.08, HBA 8, HBD 1, PSA 115.38, QED 0.26
Compound (SMILES): CC(F)(c1ccncc1F)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
InChIKey: SIPCWONJDGHKEH-SWGGNHTLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: Methods: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (SEQ ID NO:1: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards the p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1x Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 566.01, ALogP 6.08, HBA 8, HBD 1, PSA 115.38, QED 0.26
Compound (SMILES): Cc1cccnc1C(C)(F)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
InChIKey: LABXKWSVIMYKOG-IHOYAQPXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: Methods: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (SEQ ID NO:1: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards the p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1x Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 562.05, ALogP 6.25, HBA 8, HBD 1, PSA 115.38, QED 0.26
Compound (SMILES): CC(F)(c1ccccn1)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
InChIKey: BRHWYLXKXUSHNV-KEQYIYAOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: Methods: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (SEQ ID NO:1: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards the p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1x Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 548.02, ALogP 5.94, HBA 8, HBD 1, PSA 115.38, QED 0.28
Compound (SMILES): COCC(C)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
InChIKey: QGEBAEHSDJMFPB-CMTYHBQSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: Methods: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (SEQ ID NO:1: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards the p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1x Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 497, ALogP 5.07, HBA 8, HBD 1, PSA 111.72, QED 0.38
Compound (SMILES): CCOC(c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C(C)[C@H]1CC[C@H](C)CC1)C1CC1
InChIKey: PJGMHURMTNPVFZ-RNFMHXQYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: Methods: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (SEQ ID NO:1: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards the p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1x Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 537.06, ALogP 6.36, HBA 8, HBD 1, PSA 111.72, QED 0.28
Compound (SMILES): CCOC(C)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C(C)[C@H]1CC[C@H](C)CC1
InChIKey: DQEAMAGOZZSBEV-GQRAJKLCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: Methods: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (SEQ ID NO:1: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards the p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1x Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 511.03, ALogP 5.97, HBA 8, HBD 1, PSA 111.72, QED 0.33
Compound (SMILES): CCOC(COC)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C(C)[C@H]1CC[C@H](C)CC1
InChIKey: XEXOJNYQMHVNNX-KSUCGMBASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: Methods: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (SEQ ID NO:1: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards the p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1x Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20. In the 1x assay buffer recombinant HDM2 protein, peptide and Lumi-4-Tb Cryptate-conjugate mouse.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 541.05, ALogP 5.6, HBA 9, HBD 1, PSA 120.95, QED 0.29
Compound (SMILES): CC(NC(=O)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1)c1ccnn1C
InChIKey: XOVZEOLIOJODHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3I1B6
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 458.57, ALogP 3.42, HBA 7, HBD 1, PSA 79.43, QED 0.46
Compound (SMILES): Cc1ccc(C(C)NC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)cn1
InChIKey: ONWPRCYUJMNGHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Cricetulus griseus
UniProt: P46636
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 469.59, ALogP 4.39, HBA 6, HBD 1, PSA 74.5, QED 0.43
Compound (SMILES): Cc1ncc(CNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)cn1
InChIKey: MZZSMGOVCAPEFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3I1B6
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 456.55, ALogP 3.22, HBA 7, HBD 1, PSA 87.39, QED 0.46
Compound (SMILES): O=C(NCc1cccnc1)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1
InChIKey: HWPOSMAVWYGBQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3I1B6
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 441.54, ALogP 3.52, HBA 6, HBD 1, PSA 74.5, QED 0.47
Compound (SMILES): O=C(c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1)N1CC(Oc2cccnc2)C1
InChIKey: KYRROGZKWQXONT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3I1B6
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 483.57, ALogP 3.49, HBA 7, HBD 0, PSA 74.94, QED 0.4
Compound (SMILES): O=C(NCc1cccc(O)c1)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1
InChIKey: PAQCZDXYXLCTFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3I1B6
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 456.55, ALogP 3.83, HBA 6, HBD 2, PSA 81.84, QED 0.44
Compound (SMILES): CC(=O)N1CCc2cc(CCN3CCN(c4cccc5cc(C(=O)N(C)C)oc45)CC3)ccc21
InChIKey: CDVRIIKHWVFVFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3I1B6
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 460.58, ALogP 3.41, HBA 5, HBD 0, PSA 60.24, QED 0.58
Compound (SMILES): COc1ccnc(CCN2CCN(c3cccc4cc(C(=O)N(C)C)oc34)CC2)c1
InChIKey: CAXWOPIXKUGWBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Cricetulus griseus
UniProt: P46636
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 408.5, ALogP 2.9, HBA 6, HBD 0, PSA 62.05, QED 0.63
Compound (SMILES): Cc1ccc(CCN2CCN(c3cccc4cc(C(=O)N(C)C)oc34)CC2)nc1
InChIKey: UYRNUFWWRJXIHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Cricetulus griseus
UniProt: P46636
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 392.5, ALogP 3.2, HBA 5, HBD 0, PSA 52.82, QED 0.67
Compound (SMILES): CN(C)C(=O)c1cc2cccc(N3CCN(CCc4cc(C#N)ccn4)CC3)c2o1
InChIKey: FVKDRXNFIUNQBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3I1B6
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 403.49, ALogP 2.77, HBA 6, HBD 0, PSA 76.61, QED 0.65
Compound (SMILES): CN(C)C(=O)c1cc2cccc(N3CCN(CCc4cccc(C(F)(F)F)n4)CC3)c2o1
InChIKey: KIBCJAHEQRCNSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3I1B6
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 446.47, ALogP 3.91, HBA 5, HBD 0, PSA 52.82, QED 0.59
Compound (SMILES): CC(=O)c1ccc(CCN2CCN(c3cccc4cc(C(=O)N(C)C)oc34)CC2)nc1
InChIKey: YJUZOTSZKOCVNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Cricetulus griseus
UniProt: P46636
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.51, ALogP 3.1, HBA 6, HBD 0, PSA 69.89, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(CCN2CCN(c3cccc4cc(C(=O)N(C)C)oc34)CC2)nc1
InChIKey: WJWJXULJOUOQIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3I1B6
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 435.53, ALogP 2.85, HBA 6, HBD 1, PSA 81.92, QED 0.64
Compound (SMILES): COc1cccc(CCN2CCN(c3cccc4cc(C(=O)N5CCC5)oc34)CC2)n1
InChIKey: CIWOESWFVHEUMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3I1B6
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 420.51, ALogP 3.05, HBA 6, HBD 0, PSA 62.05, QED 0.61
Compound (SMILES): COc1cccc(CCN2CCN(c3cccc4cc(C(=O)N(C)C)oc34)CC2)n1
InChIKey: VINCURCLBWSXBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3I1B6
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 408.5, ALogP 2.9, HBA 6, HBD 0, PSA 62.05, QED 0.63
Compound (SMILES): CN(C)C(=O)c1cc2cccc(N3CCN(CCc4ccc(F)cn4)CC3)c2o1
InChIKey: JYXZCGMXPABTBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Cricetulus griseus
UniProt: P46636
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 396.47, ALogP 3.03, HBA 5, HBD 0, PSA 52.82, QED 0.66
Compound (SMILES): COc1cccnc1CCN1CCN(c2cccc3cc(C(=O)N(C)C)oc23)CC1
InChIKey: NSEIYIHZQRXMDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Cricetulus griseus
UniProt: P46636
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 408.5, ALogP 2.9, HBA 6, HBD 0, PSA 62.05, QED 0.63
Compound (SMILES): CC(=O)N1CCc2cc(CCN3CCN(c4cccc5cc(C(=O)N6CCC6)oc45)CC3)ccc21
InChIKey: JJFIAOXNXKGGSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Cricetulus griseus
UniProt: P46636
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 472.59, ALogP 3.55, HBA 5, HBD 0, PSA 60.24, QED 0.57
Compound (SMILES): CN(C)C(=O)c1cc2cc(F)cc(N3CCN(CCc4ccccn4)CC3)c2o1
InChIKey: LKUIEJVJQNPDKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Cricetulus griseus
UniProt: P46636
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 396.47, ALogP 3.03, HBA 5, HBD 0, PSA 52.82, QED 0.66
Compound (SMILES): CC(=O)N1CCc2cc(CCN3CCN(c4cc(F)cc5cc(C(=O)N(C)C)oc45)CC3)ccc21
InChIKey: BOJKVAPAYVHEQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Cricetulus griseus
UniProt: P46636
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 478.57, ALogP 3.55, HBA 5, HBD 0, PSA 60.24, QED 0.56
Compound (SMILES): COc1cc(N2CCN(CCc3ccccn3)CC2)c2oc(C(=O)N(C)C)cc2c1
InChIKey: GCWPXICDMYAAJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3I1B6
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 408.5, ALogP 2.9, HBA 6, HBD 0, PSA 62.05, QED 0.63
Compound (SMILES): CN(C)C(=O)c1cc2c(Br)ccc(N3CCN(CCc4ccccn4)CC3)c2o1
InChIKey: BTFWJDZGWBIYQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Cricetulus griseus
UniProt: P46636
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 457.37, ALogP 3.66, HBA 5, HBD 0, PSA 52.82, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCCCC1)C(=O)C2
InChIKey: QNRITHZVFXAWCE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 427.97, ALogP 5.94, HBA 3, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCC(NC(C)=O)CC1)C(=O)C2
InChIKey: AAFAIDAWSBZQNF-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 95200 nM (pChEMBL 4.019999980926514)
Descriptors: MW 485.02, ALogP 5.06, HBA 4, HBD 1, PSA 67.87, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCC(N(C)C(N)=O)CC1)C(=O)C2
InChIKey: PVWIHZKBGXGVTC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 500.04, ALogP 4.93, HBA 4, HBD 1, PSA 85.1, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCC(N3CCNC3=O)CC1)C(=O)C2
InChIKey: OMVWUOHSEOVQGN-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 512.05, ALogP 4.95, HBA 4, HBD 1, PSA 71.11, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCC(N(C)C(=O)CCO)CC1)C(=O)C2
InChIKey: WVFCXNDELQILBB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 529.08, ALogP 4.76, HBA 5, HBD 1, PSA 79.31, QED 0.53
Compound (SMILES): CCCN(C(C)=O)C1CCC(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3C2c2ccc(Cl)cc2)CC1
InChIKey: ZRGUAUGCSSELEL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 527.11, ALogP 6.18, HBA 4, HBD 0, PSA 59.08, QED 0.41