lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N1CC[C@H]2CN(c3ccnc(-c4ccccc4)n3)[C@H]2C1
InChIKey: GMXZJPCLCBRYSS-VXKWHMMOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 451.53, ALogP 4.46, HBA 6, HBD 0, PSA 75.36, QED 0.46
Compound (SMILES): Cc1cc(C)nc(N2CC3CCN(C(=O)c4ccccc4-c4cccs4)CC32)n1
InChIKey: GFFAVKDUYBZUHO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding: Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), 10% FBS, 1× Pen/Strep, 600 μg/mL G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 404.54, ALogP 4.17, HBA 5, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): Cc1cc(C)nc(N2CC3CCN(C(=O)c4ccccc4-c4ccco4)CC32)n1
InChIKey: WNWUDGHZOXYLNZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.47, ALogP 3.7, HBA 5, HBD 0, PSA 62.47, QED 0.68
Compound (SMILES): Cc1cc(C)nc(N2CC3CCN(C(=O)c4ccccc4-c4ccccc4)CC32)n1
InChIKey: MZDGWJKFCYEWNJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 398.51, ALogP 4.11, HBA 4, HBD 0, PSA 49.33, QED 0.67
Compound (SMILES): O=C(c1ccccc1-c1cccs1)N1CCC2CN(c3cnc4ccccc4n3)C2C1
InChIKey: FKBFJEQPIKTRPN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.55, ALogP 4.71, HBA 5, HBD 0, PSA 49.33, QED 0.48
Compound (SMILES): O=C(c1ccccc1-c1ccco1)N1CCC2CN(c3cnc4ccccc4n3)C2C1
InChIKey: CJWALWGZPZBUMF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 410.48, ALogP 4.24, HBA 5, HBD 0, PSA 62.47, QED 0.51
Compound (SMILES): Cc1cc(C)nc(N2CC3CCN(C(=O)c4ccccc4-n4cccc4)CC32)n1
InChIKey: XBMJYTBILCSPGW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 387.49, ALogP 3.24, HBA 5, HBD 0, PSA 54.26, QED 0.69
Compound (SMILES): Cc1ccc(-c2ccccc2C(=O)N2CCC3CN(c4cnc5ccccc5n4)C3C2)cc1
InChIKey: WBLFAGDVIJVAMF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 434.54, ALogP 4.96, HBA 4, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): O=C(c1ccccc1Br)N1CCC2CN(c3cnc4ccccc4n3)C2C1
InChIKey: GZIRHUBRAHLBCA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 423.31, ALogP 3.74, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): O=C(c1ccccc1-c1cccnc1)N1CCC2CN(c3cnc4ccccc4n3)C2C1
InChIKey: HNGPNDUPZZQYMH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 421.5, ALogP 4.04, HBA 5, HBD 0, PSA 62.22, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)N2CCC3CN(c4cnc5ccccc5n4)C3C2)c(C)c1
InChIKey: YLPPSSAUBAJKOZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 2112 nM (pChEMBL 5.670000076293945)
Descriptors: MW 372.47, ALogP 3.6, HBA 4, HBD 0, PSA 49.33, QED 0.69
Compound (SMILES): Cc1cc(C)nc(N2CC3CCN(C(=O)c4c(F)cccc4-c4ncccn4)CC32)n1
InChIKey: GRZCUNDJSTYPFU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 418.48, ALogP 3.04, HBA 6, HBD 0, PSA 75.11, QED 0.65
Compound (SMILES): Cc1cc(C)nc(N2CC3CCN(C(=O)c4cc(F)ccc4-c4ncccn4)CC32)n1
InChIKey: URROPVKRCHCUOU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.48, ALogP 3.04, HBA 6, HBD 0, PSA 75.11, QED 0.65
Compound (SMILES): CCOc1ccc2ccccc2c1C(=O)N1CCC2CN(c3nc(C)cc(C)n3)C2C1
InChIKey: FMDLLJUHVSZUIY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 416.53, ALogP 4, HBA 5, HBD 0, PSA 58.56, QED 0.64
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCC3CN(c4nc(C)cc(C)n4)C3C2)c1
InChIKey: OQHCXNWWBQRUSP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 403.49, ALogP 2.33, HBA 7, HBD 0, PSA 80.04, QED 0.67
Compound (SMILES): Cc1ccc(-c2ncccn2)c(C(=O)N2CCC3CN(c4nc(C)cc(C)n4)C3C2)c1
InChIKey: COALYLDHKMSPID-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 414.51, ALogP 3.21, HBA 6, HBD 0, PSA 75.11, QED 0.66
Compound (SMILES): Cc1cc(C)nc(N2CC3CCN(C(=O)c4ccccc4-n4nccn4)CC32)n1
InChIKey: GCJLLSZIAIAWSK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 389.46, ALogP 2.03, HBA 7, HBD 0, PSA 80.04, QED 0.68
Compound (SMILES): Cc1cc(C)nc(N2CC3CCN(C(=O)c4ccccc4-c4ncccn4)CC32)n1
InChIKey: IYMMQDYNDIQIHJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding: Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), 10% FBS, 1× Pen/Strep, 600 μg/mL G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 400.49, ALogP 2.9, HBA 6, HBD 0, PSA 75.11, QED 0.67
Compound (SMILES): Cc1cc(C)nc(N2CC3CCN(C(=O)c4c(F)cccc4-n4nccn4)CC32)n1
InChIKey: SJCRTLFZMYFXRM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 407.45, ALogP 2.16, HBA 7, HBD 0, PSA 80.04, QED 0.66
Compound (SMILES): Cc1cc(C)nc(N2CC3CCN(C(=O)c4ccc(F)cc4-n4nccn4)CC32)n1
InChIKey: MVCRFRYMKXDRPT-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding: Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), 10% FBS, 1× Pen/Strep, 600 μg/mL G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 407.45, ALogP 2.16, HBA 7, HBD 0, PSA 80.04, QED 0.66
Compound (SMILES): Cc1cc(N2CC3CCN(C(=O)c4c(F)cccc4-n4nccn4)CC32)nc(C)n1
InChIKey: NTJZTWQASWQMOZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding: Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), 10% FBS, 1× Pen/Strep, 600 μg/mL G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 407.45, ALogP 2.16, HBA 7, HBD 0, PSA 80.04, QED 0.66
Compound (SMILES): O=C(c1cc(F)ccc1-c1ncccn1)N1CCC2CN(c3cnc4ccccc4n3)C2C1
InChIKey: FNQOKYKRWVXCIL-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 440.48, ALogP 3.58, HBA 6, HBD 0, PSA 75.11, QED 0.48
Compound (SMILES): Cc1cc(N2CC3CCN(C(=O)c4ccc(F)cc4-n4nccn4)CC32)nc(C(F)(F)F)n1
InChIKey: FUVWHKNIXNMRLW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 461.42, ALogP 2.87, HBA 7, HBD 0, PSA 80.04, QED 0.56
Compound (SMILES): Cc1cc(N2CC3CCN(C(=O)c4ccccc4-n4nccn4)CC32)nc(C(F)(F)F)n1
InChIKey: XVYQCSDBLWBGHX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 443.43, ALogP 2.74, HBA 7, HBD 0, PSA 80.04, QED 0.62
Compound (SMILES): CN(C)c1nc(N2CC3CCN(C(=O)c4ccc(F)cc4-n4nccn4)CC32)cc(C(F)(F)F)n1
InChIKey: JHGJXSYUJSBXDY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 490.47, ALogP 2.63, HBA 8, HBD 0, PSA 83.28, QED 0.52
Compound (SMILES): O=C(c1ccccc1-n1nccn1)N1CCC2CN(c3cnc4ccccc4n3)C2C1
InChIKey: NULXWPZWUYBRCG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.47, ALogP 2.56, HBA 7, HBD 0, PSA 80.04, QED 0.52
Compound (SMILES): Cc1cc(N2CC3CCN(C(=O)c4cc(F)ccc4-n4nccn4)CC32)nc(N(C)C)n1
InChIKey: WTHWKCWNBUNRAF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 436.5, ALogP 1.92, HBA 8, HBD 0, PSA 83.28, QED 0.62
Compound (SMILES): Cc1cc(C)nc(N2CC3CCN(C(=O)c4cc(F)ccc4-n4nccn4)CC32)n1
InChIKey: AIJWSTPDSILCOZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 407.45, ALogP 2.16, HBA 7, HBD 0, PSA 80.04, QED 0.66
Compound (SMILES): Cc1cc(N2CC3CCN(C(=O)c4cc(F)ccc4-n4nccn4)CC32)nc(C(F)(F)F)n1
InChIKey: KLCIUBIBYLAGQH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 461.42, ALogP 2.87, HBA 7, HBD 0, PSA 80.04, QED 0.56
Compound (SMILES): Cc1cc(N2CC3CCN(C(=O)c4ccccc4-n4nccn4)CC32)nc(N(C)C)n1
InChIKey: REABRJLCUXPAHI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding: Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), 10% FBS, 1× Pen/Strep, 600 μg/mL G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 418.51, ALogP 1.78, HBA 8, HBD 0, PSA 83.28, QED 0.64
Compound (SMILES): Cc1cc(N2CC3CCN(C(=O)c4c(F)cccc4-n4nccn4)CC32)nc(N(C)C)n1
InChIKey: ICTFOQORRSBYLJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 436.5, ALogP 1.92, HBA 8, HBD 0, PSA 83.28, QED 0.62
Compound (SMILES): Cc1cc(N2CC3CCN(C(=O)c4ccc(F)cc4-n4nccn4)CC32)nc(N(C)C)n1
InChIKey: NMXLIXYKBDZGLU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 436.5, ALogP 1.92, HBA 8, HBD 0, PSA 83.28, QED 0.62
Compound (SMILES): CN(C)c1nc(N2CC3CCN(C(=O)c4cc(F)ccc4-n4nccn4)CC32)cc(C(F)(F)F)n1
InChIKey: COQAGPWIRBBDQU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 490.47, ALogP 2.63, HBA 8, HBD 0, PSA 83.28, QED 0.52
Compound (SMILES): Cc1nc(N2C[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)nc(C)c1C
InChIKey: HXGLBRDCFKNXJH-PXNSSMCTSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 403.49, ALogP 2.33, HBA 7, HBD 0, PSA 80.04, QED 0.67
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCC6(CCOC6)C5)cc4)C3)o2)cc1
InChIKey: HLSYKQQXQCWJFC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activation Assay: Melanin Concentrating Hormone Receptor 1 (MCHR1) is a G-protein coupled receptor that interacts with heterotrimeric G proteins containing a Gαi/o subunit. Binding of MCH to MCHR1 results in the exchange of GDP for GTP on the Gαi/o proteins associated with the activated receptor. This activation can be quantified by measuring the amount of a GTP analog, GTPγ35S, bound to the membrane-associated receptor. GTPγ35S is not hydrolyzed by the intrinsic GTPase activity of a G-protein but instead forms a stable complex. Inhibition of MCH binding by a competing ligand may thus be assessed by a decrease in the amount of GTPγ35S bound to membranes in the presence of such a competing ligand.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 490.56, ALogP 3.26, HBA 8, HBD 0, PSA 90.16, QED 0.5
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(CCCO6)C5)cc4)C3)o2)cc1
InChIKey: FGJFPWDOUNOKFZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 476.53, ALogP 3.01, HBA 8, HBD 0, PSA 90.16, QED 0.51
Compound (SMILES): O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CCC4(CCOC4)C3)cc2)C1
InChIKey: VTIAMYXEPIRONC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activation Assay: Melanin Concentrating Hormone Receptor 1 (MCHR1) is a G-protein coupled receptor that interacts with heterotrimeric G proteins containing a Gαi/o subunit. Binding of MCH to MCHR1 results in the exchange of GDP for GTP on the Gαi/o proteins associated with the activated receptor. This activation can be quantified by measuring the amount of a GTP analog, GTPγ35S, bound to the membrane-associated receptor. GTPγ35S is not hydrolyzed by the intrinsic GTPase activity of a G-protein but instead forms a stable complex. Inhibition of MCH binding by a competing ligand may thus be assessed by a decrease in the amount of GTPγ35S bound to membranes in the presence of such a competing ligand.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 460.53, ALogP 3.25, HBA 7, HBD 0, PSA 80.93, QED 0.56
Compound (SMILES): O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(CCOC4)C3)cc2)C1
InChIKey: POWPLCVUTNYQQH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.51, ALogP 2.86, HBA 7, HBD 0, PSA 80.93, QED 0.58
Compound (SMILES): Cc1cc(OC2CN(C(=O)c3nnc(-c4ccccc4)o3)C2)ccc1CN1CC2(CCOC2)C1
InChIKey: FMNDCDNBXCVEBC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activation Assay: Melanin Concentrating Hormone Receptor 1 (MCHR1) is a G-protein coupled receptor that interacts with heterotrimeric G proteins containing a Gαi/o subunit. Binding of MCH to MCHR1 results in the exchange of GDP for GTP on the Gαi/o proteins associated with the activated receptor. This activation can be quantified by measuring the amount of a GTP analog, GTPγ35S, bound to the membrane-associated receptor. GTPγ35S is not hydrolyzed by the intrinsic GTPase activity of a G-protein but instead forms a stable complex. Inhibition of MCH binding by a competing ligand may thus be assessed by a decrease in the amount of GTPγ35S bound to membranes in the presence of such a competing ligand.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 460.53, ALogP 3.17, HBA 7, HBD 0, PSA 80.93, QED 0.56
Compound (SMILES): Cc1cc(OC2CN(C(=O)c3nnc(-c4ccccc4)o3)C2)ccc1CN1CCC2(CCOC2)C1
InChIKey: OYTBGHACGUTJEN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activation Assay: Melanin Concentrating Hormone Receptor 1 (MCHR1) is a G-protein coupled receptor that interacts with heterotrimeric G proteins containing a Gαi/o subunit. Binding of MCH to MCHR1 results in the exchange of GDP for GTP on the Gαi/o proteins associated with the activated receptor. This activation can be quantified by measuring the amount of a GTP analog, GTPγ35S, bound to the membrane-associated receptor. GTPγ35S is not hydrolyzed by the intrinsic GTPase activity of a G-protein but instead forms a stable complex. Inhibition of MCH binding by a competing ligand may thus be assessed by a decrease in the amount of GTPγ35S bound to membranes in the presence of such a competing ligand.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 474.56, ALogP 3.56, HBA 7, HBD 0, PSA 80.93, QED 0.54
Compound (SMILES): Cc1cc(OC2CN(C(=O)c3nnc(-c4ccccc4)o3)C2)ccc1CN1CC2(CCCO2)C1
InChIKey: CEICREXLDFCIHF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activation Assay: Melanin Concentrating Hormone Receptor 1 (MCHR1) is a G-protein coupled receptor that interacts with heterotrimeric G proteins containing a Gαi/o subunit. Binding of MCH to MCHR1 results in the exchange of GDP for GTP on the Gαi/o proteins associated with the activated receptor. This activation can be quantified by measuring the amount of a GTP analog, GTPγ35S, bound to the membrane-associated receptor. GTPγ35S is not hydrolyzed by the intrinsic GTPase activity of a G-protein but instead forms a stable complex. Inhibition of MCH binding by a competing ligand may thus be assessed by a decrease in the amount of GTPγ35S bound to membranes in the presence of such a competing ligand.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 460.53, ALogP 3.31, HBA 7, HBD 0, PSA 80.93, QED 0.56
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCCC56COC6)cc4)C3)o2)cc1
InChIKey: PGYVQEAAPZQCSN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 476.53, ALogP 3.01, HBA 8, HBD 0, PSA 90.16, QED 0.51
Compound (SMILES): O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CCCC34COC4)cc2)C1
InChIKey: XLPMTOJOVSHQCL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activation Assay: Melanin Concentrating Hormone Receptor 1 (MCHR1) is a G-protein coupled receptor that interacts with heterotrimeric G proteins containing a Gαi/o subunit. Binding of MCH to MCHR1 results in the exchange of GDP for GTP on the Gαi/o proteins associated with the activated receptor. This activation can be quantified by measuring the amount of a GTP analog, GTPγ35S, bound to the membrane-associated receptor. GTPγ35S is not hydrolyzed by the intrinsic GTPase activity of a G-protein but instead forms a stable complex. Inhibition of MCH binding by a competing ligand may thus be assessed by a decrease in the amount of GTPγ35S bound to membranes in the presence of such a competing ligand.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 446.51, ALogP 3, HBA 7, HBD 0, PSA 80.93, QED 0.58
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCCC56CCOC6)cc4)C3)o2)cc1
InChIKey: NUQZUHNDONMIOE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activation Assay: Melanin Concentrating Hormone Receptor 1 (MCHR1) is a G-protein coupled receptor that interacts with heterotrimeric G proteins containing a Gαi/o subunit. Binding of MCH to MCHR1 results in the exchange of GDP for GTP on the Gαi/o proteins associated with the activated receptor. This activation can be quantified by measuring the amount of a GTP analog, GTPγ35S, bound to the membrane-associated receptor. GTPγ35S is not hydrolyzed by the intrinsic GTPase activity of a G-protein but instead forms a stable complex. Inhibition of MCH binding by a competing ligand may thus be assessed by a decrease in the amount of GTPγ35S bound to membranes in the presence of such a competing ligand.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 490.56, ALogP 3.4, HBA 8, HBD 0, PSA 90.16, QED 0.5
Compound (SMILES): O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CCCC34CCOC4)cc2)C1
InChIKey: QFBZFIZKFHHYLO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activation Assay: Melanin Concentrating Hormone Receptor 1 (MCHR1) is a G-protein coupled receptor that interacts with heterotrimeric G proteins containing a Gαi/o subunit. Binding of MCH to MCHR1 results in the exchange of GDP for GTP on the Gαi/o proteins associated with the activated receptor. This activation can be quantified by measuring the amount of a GTP analog, GTPγ35S, bound to the membrane-associated receptor. GTPγ35S is not hydrolyzed by the intrinsic GTPase activity of a G-protein but instead forms a stable complex. Inhibition of MCH binding by a competing ligand may thus be assessed by a decrease in the amount of GTPγ35S bound to membranes in the presence of such a competing ligand.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 460.53, ALogP 3.39, HBA 7, HBD 0, PSA 80.93, QED 0.56
Compound (SMILES): COc1cc(OC2CN(C(=O)c3nnc(-c4ccccc4)o3)C2)ccc1CN1CCCC12COC2
InChIKey: XMNPNJNCUUHVPJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activation Assay: Melanin Concentrating Hormone Receptor 1 (MCHR1) is a G-protein coupled receptor that interacts with heterotrimeric G proteins containing a Gαi/o subunit. Binding of MCH to MCHR1 results in the exchange of GDP for GTP on the Gαi/o proteins associated with the activated receptor. This activation can be quantified by measuring the amount of a GTP analog, GTPγ35S, bound to the membrane-associated receptor. GTPγ35S is not hydrolyzed by the intrinsic GTPase activity of a G-protein but instead forms a stable complex. Inhibition of MCH binding by a competing ligand may thus be assessed by a decrease in the amount of GTPγ35S bound to membranes in the presence of such a competing ligand.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 476.53, ALogP 3.01, HBA 8, HBD 0, PSA 90.16, QED 0.51
Compound (SMILES): COc1cc(CN2CCCC23COC3)ccc1OC1CN(C(=O)c2nnc(-c3ccccc3)o2)C1
InChIKey: AABXIVRNFNDUCI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activation Assay: Melanin Concentrating Hormone Receptor 1 (MCHR1) is a G-protein coupled receptor that interacts with heterotrimeric G proteins containing a Gαi/o subunit. Binding of MCH to MCHR1 results in the exchange of GDP for GTP on the Gαi/o proteins associated with the activated receptor. This activation can be quantified by measuring the amount of a GTP analog, GTPγ35S, bound to the membrane-associated receptor. GTPγ35S is not hydrolyzed by the intrinsic GTPase activity of a G-protein but instead forms a stable complex. Inhibition of MCH binding by a competing ligand may thus be assessed by a decrease in the amount of GTPγ35S bound to membranes in the presence of such a competing ligand.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 476.53, ALogP 3.01, HBA 8, HBD 0, PSA 90.16, QED 0.51
Compound (SMILES): COc1cc(CN2CCCC23COC3)ccc1OC1CN(C(=O)c2nnc(-c3ccc(C(F)F)cc3)o2)C1
InChIKey: AOUVKOSBHGGHLV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activation Assay: Melanin Concentrating Hormone Receptor 1 (MCHR1) is a G-protein coupled receptor that interacts with heterotrimeric G proteins containing a Gαi/o subunit. Binding of MCH to MCHR1 results in the exchange of GDP for GTP on the Gαi/o proteins associated with the activated receptor. This activation can be quantified by measuring the amount of a GTP analog, GTPγ35S, bound to the membrane-associated receptor. GTPγ35S is not hydrolyzed by the intrinsic GTPase activity of a G-protein but instead forms a stable complex. Inhibition of MCH binding by a competing ligand may thus be assessed by a decrease in the amount of GTPγ35S bound to membranes in the presence of such a competing ligand.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 526.54, ALogP 3.95, HBA 8, HBD 0, PSA 90.16, QED 0.44
Compound (SMILES): COc1cc(OC2CN(C(=O)c3nnc(-c4ccc(C(F)F)cc4)o3)C2)ccc1CN1CCCC12COC2
InChIKey: DUESALZBIYFLJJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activation Assay: Melanin Concentrating Hormone Receptor 1 (MCHR1) is a G-protein coupled receptor that interacts with heterotrimeric G proteins containing a Gαi/o subunit. Binding of MCH to MCHR1 results in the exchange of GDP for GTP on the Gαi/o proteins associated with the activated receptor. This activation can be quantified by measuring the amount of a GTP analog, GTPγ35S, bound to the membrane-associated receptor. GTPγ35S is not hydrolyzed by the intrinsic GTPase activity of a G-protein but instead forms a stable complex. Inhibition of MCH binding by a competing ligand may thus be assessed by a decrease in the amount of GTPγ35S bound to membranes in the presence of such a competing ligand.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 526.54, ALogP 3.95, HBA 8, HBD 0, PSA 90.16, QED 0.44