lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1[C@H](Nc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1ncccc1-n1nccn1
InChIKey: NLUCVMHLJAHINB-DZGCQCFKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Genebank accession numberNM_001526) were grown to confluency in DMEM (Hyclone, cat # SH30022) , 10%FBS, IX Pen/Strep, IX NaPyruvate, 10 mM HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline IX with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4Â°C), the supernatant was aspirated and the pellets frozen and stored at -80Â°C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL, stored on ice, and homogenized for 45 sec just prior to addition to the reactions. Competition binding experiments in 96 well polypropylene plates were performed using [3H]-EMPA (Moraveck Corporation, specific activity = 29.6 Ci/mmol).
Measurement: Ki = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 431.42, ALogP 3.18, HBA 7, HBD 1, PSA 88.83, QED 0.68
Compound (SMILES): Cc1ccc(-c2ncco2)c(C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)n1
InChIKey: PRBOUMKUMAGYMX-WMLDXEAASA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor(Genebank accession number NM_001525) or Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM_001526) were grown to confluency in DMEM (Hyclone, cat # SH30022), 10% FBS, IX Pen/Strep, IX sodium pyruvate, 10 mM HEPES, 600 ug/mL G418 and DMEM/F12 (Gibco, Cat #1 1039), 10%FBS, IX Pen/Strep, 600 ug/mL G418 media, respectively on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline IX with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4 C), the supernatant was aspirated and the pellets frozen and stored at -80C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #1 1836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 445.45, ALogP 4.56, HBA 6, HBD 1, PSA 84.15, QED 0.63
Compound (SMILES): Cc1ccc(-c2ncccn2)c(C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)n1
InChIKey: WHHWZBWQEJZPKB-MAUKXSAKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor(Genebank accession number NM_001525) or Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM_001526) were grown to confluency in DMEM (Hyclone, cat # SH30022), 10% FBS, IX Pen/Strep, IX sodium pyruvate, 10 mM HEPES, 600 ug/mL G418 and DMEM/F12 (Gibco, Cat #1 1039), 10%FBS, IX Pen/Strep, 600 ug/mL G418 media, respectively on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline IX with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4 C), the supernatant was aspirated and the pellets frozen and stored at -80C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #1 1836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 456.47, ALogP 4.37, HBA 6, HBD 1, PSA 83.9, QED 0.63
Compound (SMILES): C[C@H]1[C@H](Nc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1cc(F)ccc1-n1nccn1
InChIKey: OGXLUPJUDKMCCG-SUMWQHHRSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor(Genebank accession number NM_001525) or Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM_001526) were grown to confluency in DMEM (Hyclone, cat # SH30022), 10% FBS, IX Pen/Strep, IX sodium pyruvate, 10 mM HEPES, 600 ug/mL G418 and DMEM/F12 (Gibco, Cat #1 1039), 10%FBS, IX Pen/Strep, 600 ug/mL G418 media, respectively on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline IX with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4 C), the supernatant was aspirated and the pellets frozen and stored at -80C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #1 1836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 448.42, ALogP 3.93, HBA 6, HBD 1, PSA 75.94, QED 0.61
Compound (SMILES): Cc1cnc(C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1
InChIKey: QGYIVORADLUBGJ-GOEBONIOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Genebank accession numberNM_001526) were grown to confluency in DMEM (Hyclone, cat # SH30022) , 10%FBS, IX Pen/Strep, IX NaPyruvate, 10 mM HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline IX with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4Â°C), the supernatant was aspirated and the pellets frozen and stored at -80Â°C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL, stored on ice, and homogenized for 45 sec just prior to addition to the reactions. Competition binding experiments in 96 well polypropylene plates were performed using [3H]-EMPA (Moraveck Corporation, specific activity = 29.6 Ci/mmol).
Measurement: Ki = 2035 nM (pChEMBL 5.690000057220459)
Descriptors: MW 445.45, ALogP 3.49, HBA 7, HBD 1, PSA 88.83, QED 0.66
Compound (SMILES): Cc1cnc(C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-c2ncccn2)c1
InChIKey: VFLUSJVJWQZBLK-MAUKXSAKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Genebank accession numberNM_001526) were grown to confluency in DMEM (Hyclone, cat # SH30022) , 10%FBS, IX Pen/Strep, IX NaPyruvate, 10 mM HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline IX with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4Â°C), the supernatant was aspirated and the pellets frozen and stored at -80Â°C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL, stored on ice, and homogenized for 45 sec just prior to addition to the reactions. Competition binding experiments in 96 well polypropylene plates were performed using [3H]-EMPA (Moraveck Corporation, specific activity = 29.6 Ci/mmol).
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 456.47, ALogP 4.37, HBA 6, HBD 1, PSA 83.9, QED 0.63
Compound (SMILES): CCOc1ccccc1C(=O)N1CCC[C@@H](Nc2ccc(C(F)(F)F)cn2)[C@@H]1C
InChIKey: AJDWPJCBXKCGQC-WMLDXEAASA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Genebank accession numberNM_001526) were grown to confluency in DMEM (Hyclone, cat # SH30022) , 10%FBS, IX Pen/Strep, IX NaPyruvate, 10 mM HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline IX with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4Â°C), the supernatant was aspirated and the pellets frozen and stored at -80Â°C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL, stored on ice, and homogenized for 45 sec just prior to addition to the reactions. Competition binding experiments in 96 well polypropylene plates were performed using [3H]-EMPA (Moraveck Corporation, specific activity = 29.6 Ci/mmol).
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 407.44, ALogP 4.6, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): C[C@H]1[C@H](Nc2ncc(Cl)cn2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIKey: KEJIBYDCKUXRGK-XJKSGUPXSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Genebank accession numberNM_001526) were grown to confluency in DMEM (Hyclone, cat # SH30022) , 10%FBS, IX Pen/Strep, IX NaPyruvate, 10 mM HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline IX with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4Â°C), the supernatant was aspirated and the pellets frozen and stored at -80Â°C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL, stored on ice, and homogenized for 45 sec just prior to addition to the reactions. Competition binding experiments in 96 well polypropylene plates were performed using [3H]-EMPA (Moraveck Corporation, specific activity = 29.6 Ci/mmol).
Measurement: Ki = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 397.87, ALogP 2.82, HBA 7, HBD 1, PSA 88.83, QED 0.73
Compound (SMILES): Cc1cnc(N[C@@H]2CCCN(C(=O)c3ccccc3-n3nccn3)[C@H]2C)nc1
InChIKey: GHMOZDOVUXPZTP-DOTOQJQBSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Genebank accession numberNM_001526) were grown to confluency in DMEM (Hyclone, cat # SH30022) , 10%FBS, IX Pen/Strep, IX NaPyruvate, 10 mM HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline IX with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4Â°C), the supernatant was aspirated and the pellets frozen and stored at -80Â°C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL, stored on ice, and homogenized for 45 sec just prior to addition to the reactions. Competition binding experiments in 96 well polypropylene plates were performed using [3H]-EMPA (Moraveck Corporation, specific activity = 29.6 Ci/mmol).
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 377.45, ALogP 2.47, HBA 7, HBD 1, PSA 88.83, QED 0.75
Compound (SMILES): C[C@H]1[C@H](Nc2ccc(C(F)(F)F)nn2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIKey: RBHRSQXVNUFXSN-DZGCQCFKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Genebank accession numberNM_001526) were grown to confluency in DMEM (Hyclone, cat # SH30022) , 10%FBS, IX Pen/Strep, IX NaPyruvate, 10 mM HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline IX with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4Â°C), the supernatant was aspirated and the pellets frozen and stored at -80Â°C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL, stored on ice, and homogenized for 45 sec just prior to addition to the reactions. Competition binding experiments in 96 well polypropylene plates were performed using [3H]-EMPA (Moraveck Corporation, specific activity = 29.6 Ci/mmol).
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 431.42, ALogP 3.18, HBA 7, HBD 1, PSA 88.83, QED 0.68
Compound (SMILES): C[C@H]1[C@H](Nc2ncc(C(F)(F)F)cn2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIKey: VZZLABWLNMMXLP-XJKSGUPXSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor(Genebank accession number NM_001525) or Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM_001526) were grown to confluency in DMEM (Hyclone, cat # SH30022), 10% FBS, IX Pen/Strep, IX sodium pyruvate, 10 mM HEPES, 600 ug/mL G418 and DMEM/F12 (Gibco, Cat #1 1039), 10%FBS, IX Pen/Strep, 600 ug/mL G418 media, respectively on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline IX with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4 C), the supernatant was aspirated and the pellets frozen and stored at -80C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #1 1836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.42, ALogP 3.18, HBA 7, HBD 1, PSA 88.83, QED 0.68
Compound (SMILES): Cc1ccc(N[C@@H]2CCCN(C(=O)c3ccccc3-n3nccn3)[C@H]2C)nc1
InChIKey: DVLDSSYGKZEDFU-FUHWJXTLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Genebank accession numberNM_001526) were grown to confluency in DMEM (Hyclone, cat # SH30022) , 10%FBS, IX Pen/Strep, IX NaPyruvate, 10 mM HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline IX with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4Â°C), the supernatant was aspirated and the pellets frozen and stored at -80Â°C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL, stored on ice, and homogenized for 45 sec just prior to addition to the reactions. Competition binding experiments in 96 well polypropylene plates were performed using [3H]-EMPA (Moraveck Corporation, specific activity = 29.6 Ci/mmol).
Measurement: Ki = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 376.46, ALogP 3.08, HBA 6, HBD 1, PSA 75.94, QED 0.76
Compound (SMILES): C[C@H]1[C@H](Nc2cnc(C(F)(F)F)cn2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIKey: UTXHBVDKNQOXIE-DZGCQCFKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor(Genebank accession number NM_001525) or Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM_001526) were grown to confluency in DMEM (Hyclone, cat # SH30022), 10% FBS, IX Pen/Strep, IX sodium pyruvate, 10 mM HEPES, 600 ug/mL G418 and DMEM/F12 (Gibco, Cat #1 1039), 10%FBS, IX Pen/Strep, 600 ug/mL G418 media, respectively on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline IX with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4 C), the supernatant was aspirated and the pellets frozen and stored at -80C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #1 1836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 431.42, ALogP 3.18, HBA 7, HBD 1, PSA 88.83, QED 0.68
Compound (SMILES): C[C@H]1[C@H](Nc2ncc3ccccc3n2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIKey: FIOCWYORYODYRN-QFBILLFUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Genebank accession numberNM_001526) were grown to confluency in DMEM (Hyclone, cat # SH30022) , 10%FBS, IX Pen/Strep, IX NaPyruvate, 10 mM HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline IX with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4Â°C), the supernatant was aspirated and the pellets frozen and stored at -80Â°C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL, stored on ice, and homogenized for 45 sec just prior to addition to the reactions. Competition binding experiments in 96 well polypropylene plates were performed using [3H]-EMPA (Moraveck Corporation, specific activity = 29.6 Ci/mmol).
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 413.49, ALogP 3.32, HBA 7, HBD 1, PSA 88.83, QED 0.55
Compound (SMILES): C[C@H]1[C@H](Nc2nc3ccccc3o2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIKey: SIBRFYCKBHQYAI-DOTOQJQBSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Genebank accession numberNM_001526) were grown to confluency in DMEM (Hyclone, cat # SH30022) , 10%FBS, IX Pen/Strep, IX NaPyruvate, 10 mM HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline IX with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4Â°C), the supernatant was aspirated and the pellets frozen and stored at -80Â°C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL, stored on ice, and homogenized for 45 sec just prior to addition to the reactions. Competition binding experiments in 96 well polypropylene plates were performed using [3H]-EMPA (Moraveck Corporation, specific activity = 29.6 Ci/mmol).
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 402.46, ALogP 3.51, HBA 7, HBD 1, PSA 89.08, QED 0.56
Compound (SMILES): C[C@H]1[C@H](Nc2ccc(Br)cn2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIKey: PYUYCSLCNNECGP-WMLDXEAASA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Genebank accession numberNM_001526) were grown to confluency in DMEM (Hyclone, cat # SH30022) , 10%FBS, IX Pen/Strep, IX NaPyruvate, 10 mM HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline IX with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4Â°C), the supernatant was aspirated and the pellets frozen and stored at -80Â°C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL, stored on ice, and homogenized for 45 sec just prior to addition to the reactions. Competition binding experiments in 96 well polypropylene plates were performed using [3H]-EMPA (Moraveck Corporation, specific activity = 29.6 Ci/mmol).
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 441.33, ALogP 3.53, HBA 6, HBD 1, PSA 75.94, QED 0.67
Compound (SMILES): CCOc1ccccc1C(=O)N1CCC[C@@H](Nc2ccc(Br)cn2)[C@@H]1C
InChIKey: IOFVLWDJTIMEEM-WMLDXEAASA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor(Genebank accession number NM_001525) or Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM_001526) were grown to confluency in DMEM (Hyclone, cat # SH30022), 10% FBS, IX Pen/Strep, IX sodium pyruvate, 10 mM HEPES, 600 ug/mL G418 and DMEM/F12 (Gibco, Cat #1 1039), 10%FBS, IX Pen/Strep, 600 ug/mL G418 media, respectively on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline IX with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4 C), the supernatant was aspirated and the pellets frozen and stored at -80C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #1 1836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL.
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 418.33, ALogP 4.35, HBA 4, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): C[C@H]1[C@H](Nc2nc3cc(Cl)ccc3o2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIKey: OINBAOCGCFMUJR-WMLDXEAASA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Genebank accession numberNM_001526) were grown to confluency in DMEM (Hyclone, cat # SH30022) , 10%FBS, IX Pen/Strep, IX NaPyruvate, 10 mM HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline IX with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4Â°C), the supernatant was aspirated and the pellets frozen and stored at -80Â°C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL, stored on ice, and homogenized for 45 sec just prior to addition to the reactions. Competition binding experiments in 96 well polypropylene plates were performed using [3H]-EMPA (Moraveck Corporation, specific activity = 29.6 Ci/mmol).
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 436.9, ALogP 4.17, HBA 7, HBD 1, PSA 89.08, QED 0.52
Compound (SMILES): CCOc1ccccc1C(=O)N1CCC[C@@H](Nc2nc3cc(Cl)ccc3o2)[C@@H]1C
InChIKey: UJACRBAZNUEFHY-WMLDXEAASA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Genebank accession numberNM_001526) were grown to confluency in DMEM (Hyclone, cat # SH30022) , 10%FBS, IX Pen/Strep, IX NaPyruvate, 10 mM HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline IX with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4Â°C), the supernatant was aspirated and the pellets frozen and stored at -80Â°C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL, stored on ice, and homogenized for 45 sec just prior to addition to the reactions. Competition binding experiments in 96 well polypropylene plates were performed using [3H]-EMPA (Moraveck Corporation, specific activity = 29.6 Ci/mmol).
Measurement: Ki = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 413.9, ALogP 4.99, HBA 5, HBD 1, PSA 67.6, QED 0.64
Compound (SMILES): C[C@H]1[C@H](Nc2cnc3ccccc3n2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIKey: UBXSVMVSYOQWOF-FUHWJXTLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Genebank accession numberNM_001526) were grown to confluency in DMEM (Hyclone, cat # SH30022) , 10%FBS, IX Pen/Strep, IX NaPyruvate, 10 mM HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline IX with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4Â°C), the supernatant was aspirated and the pellets frozen and stored at -80Â°C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL, stored on ice, and homogenized for 45 sec just prior to addition to the reactions. Competition binding experiments in 96 well polypropylene plates were performed using [3H]-EMPA (Moraveck Corporation, specific activity = 29.6 Ci/mmol).
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 413.49, ALogP 3.32, HBA 7, HBD 1, PSA 88.83, QED 0.55
Compound (SMILES): CCOc1ccccc1C(=O)N1CCC[C@@H](Nc2cnc3ccccc3n2)[C@@H]1C
InChIKey: UBUCZGCYZIJFBC-FUHWJXTLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Genebank accession numberNM_001526) were grown to confluency in DMEM (Hyclone, cat # SH30022) , 10%FBS, IX Pen/Strep, IX NaPyruvate, 10 mM HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline IX with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4Â°C), the supernatant was aspirated and the pellets frozen and stored at -80Â°C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL, stored on ice, and homogenized for 45 sec just prior to addition to the reactions. Competition binding experiments in 96 well polypropylene plates were performed using [3H]-EMPA (Moraveck Corporation, specific activity = 29.6 Ci/mmol).
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 390.49, ALogP 4.13, HBA 5, HBD 1, PSA 67.35, QED 0.71
Compound (SMILES): COCCOc1cc(CC2CCN(CC(O)c3ccc4c(c3)C(=O)CCO4)CC2)ccc1Br
InChIKey: VDYWEBSSQOGLOQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition Assay: Procedure:  1. A 10 mM solution of a test drug in DMSO was serially diluted with DMSO at four 5-fold dilutions to prepare 10, 2, 0.4 and 0.08 mM DMSO solutions.  2. Each test drug solution of step 1 or DMSO was diluted 160-fold with the human liver microsome solution and dispensed at a concentration of 80 uL/well to a microplate.  3. 10 uL of the substrate solution and 10 uL of the beta-NADPH solution were added to each well of step 2, and the mixture was incubated at 37C. for 10 min.  4. The reaction was terminated by the addition of 300 uL of methanol.  5. The reaction mixture was filtered and analyzed by LC-MS/MS.  3-4 Quantification and CalculationThe amount of 1'-hydroxybufuralol formed was determined by LC-MS/MS, and this value was used as the metabolic activity value of CYP2D6 in each well. The residual activity of each sample-supplemented group was determined by comparison with the activity in the well containing DMSO used as a test drug.
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 518.45, ALogP 4.43, HBA 6, HBD 1, PSA 68.23, QED 0.5
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)C(O)CO4)CC2)ccc1Br
InChIKey: WTGAOGAKQZLWPW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition Assay: Procedure:  1. A 10 mM solution of a test drug in DMSO was serially diluted with DMSO at four 5-fold dilutions to prepare 10, 2, 0.4 and 0.08 mM DMSO solutions.  2. Each test drug solution of step 1 or DMSO was diluted 160-fold with the human liver microsome solution and dispensed at a concentration of 80 uL/well to a microplate.  3. 10 uL of the substrate solution and 10 uL of the beta-NADPH solution were added to each well of step 2, and the mixture was incubated at 37C. for 10 min.  4. The reaction was terminated by the addition of 300 uL of methanol.  5. The reaction mixture was filtered and analyzed by LC-MS/MS.  3-4 Quantification and CalculationThe amount of 1'-hydroxybufuralol formed was determined by LC-MS/MS, and this value was used as the metabolic activity value of CYP2D6 in each well. The residual activity of each sample-supplemented group was determined by comparison with the activity in the well containing DMSO used as a test drug.
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 518.45, ALogP 3.91, HBA 6, HBD 1, PSA 68.23, QED 0.51
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br
InChIKey: SFSHLVIDXGQAHA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition Assay: Procedure:  1. A 10 mM solution of a test drug in DMSO was serially diluted with DMSO at four 5-fold dilutions to prepare 10, 2, 0.4 and 0.08 mM DMSO solutions.  2. Each test drug solution of step 1 or DMSO was diluted 160-fold with the human liver microsome solution and dispensed at a concentration of 80 uL/well to a microplate.  3. 10 uL of the substrate solution and 10 uL of the beta-NADPH solution were added to each well of step 2, and the mixture was incubated at 37C. for 10 min.  4. The reaction was terminated by the addition of 300 uL of methanol.  5. The reaction mixture was filtered and analyzed by LC-MS/MS.  3-4 Quantification and CalculationThe amount of 1'-hydroxybufuralol formed was determined by LC-MS/MS, and this value was used as the metabolic activity value of CYP2D6 in each well. The residual activity of each sample-supplemented group was determined by comparison with the activity in the well containing DMSO used as a test drug.
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 500.43, ALogP 5.08, HBA 5, HBD 0, PSA 51.91, QED 0.38
Compound (SMILES): O=c1ccoc2ccc(CCN3CCC(Cc4ccc(Br)c(OCCO)c4)CC3)cc12
InChIKey: ALLWXODYADITOP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition Assay: Procedure:  1. A 10 mM solution of a test drug in DMSO was serially diluted with DMSO at four 5-fold dilutions to prepare 10, 2, 0.4 and 0.08 mM DMSO solutions.  2. Each test drug solution of step 1 or DMSO was diluted 160-fold with the human liver microsome solution and dispensed at a concentration of 80 uL/well to a microplate.  3. 10 uL of the substrate solution and 10 uL of the beta-NADPH solution were added to each well of step 2, and the mixture was incubated at 37C. for 10 min.  4. The reaction was terminated by the addition of 300 uL of methanol.  5. The reaction mixture was filtered and analyzed by LC-MS/MS.  3-4 Quantification and CalculationThe amount of 1'-hydroxybufuralol formed was determined by LC-MS/MS, and this value was used as the metabolic activity value of CYP2D6 in each well. The residual activity of each sample-supplemented group was determined by comparison with the activity in the well containing DMSO used as a test drug.
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 486.41, ALogP 4.42, HBA 5, HBD 1, PSA 62.91, QED 0.51
Compound (SMILES): CCCCSc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](CSCC[C@H](N)C(=O)O)OP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: JSGYFHBIHPBINR-REWAFKANSA-N
Target: S-adenosylmethionine synthase isoform type-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13444
Assay: Inhibition constants with Met (L-methionine) substrate site of M-2 (kidney form) variant of rat Methionine adenosyltransferase
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 726.56, ALogP 0.16, HBA 16, HBD 9, PSA 319.23, QED 0.04
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](CSCCC(N)C(=O)O)OP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: FBOLNTODBBAPDR-CHCQOLDJSA-N
Target: S-adenosylmethionine synthase isoform type-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13444
Assay: Inhibition constants with Met (L-methionine) substrate site of M-2 (kidney form) variant of rat Methionine adenosyltransferase
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 653.4, ALogP -2.15, HBA 16, HBD 10, PSA 345.25, QED 0.08
Compound (SMILES): CS(=O)(=O)c1cccc(C2CCNC2)c1
InChIKey: HGUNXXODCCBAQQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Inhibitory concentration against [3H]spiperone binding to Dopamine receptor D3 expressed in CHO-K1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 225.31, ALogP 1.17, HBA 3, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): FC(F)(F)c1cccc(C2CCNC2)c1
InChIKey: DUYDZGBSZJZIOZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity against [3H]spiperone binding to Dopamine receptor D3 expressed in CHO-K1 cells
Measurement: Ki = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 215.22, ALogP 2.78, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CC(C)(c1ncc(-c2cccnc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: TWZWSIXDZUIEIJ-BEILRLPOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome Cytochrome P450 2D6
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 750.82, ALogP 3.86, HBA 10, HBD 4, PSA 153.29, QED 0.16
Compound (SMILES): COc1cncc(-c2cnc(C(C)(C)N3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1
InChIKey: CWAPFPHVCGEYRK-YKTJUOTHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome Cytochrome P450 2D6
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 780.85, ALogP 3.87, HBA 11, HBD 4, PSA 162.52, QED 0.15
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccccn3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: VJEYRJGOROCIKW-NKDCNHMZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease from PI-resistant HIV-1 (strain Q-18C)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 721.78, ALogP 3.73, HBA 9, HBD 4, PSA 140.4, QED 0.16
Compound (SMILES): CC(C)(c1ccc(-c2ccncc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: DYYJWDSYFDXNOW-FLOLVYIHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease from PI-resistant HIV-1 (strain V-60C)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 749.83, ALogP 4.46, HBA 9, HBD 4, PSA 140.4, QED 0.16
Compound (SMILES): CC(C)(c1ncc(-c2ccccn2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: RTAOSKPTWQTCBX-GIWSTSDLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome Cytochrome P450 2D6
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 750.82, ALogP 3.86, HBA 10, HBD 4, PSA 153.29, QED 0.16
Compound (SMILES): CC(C)(c1ncc(-c2cnccc2Cl)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: ZHHNHYJWRCZSIY-JJCSDTKMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome Cytochrome P450 2D6
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 785.26, ALogP 4.51, HBA 10, HBD 4, PSA 153.29, QED 0.15
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2ccc(-c3cccnc3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: MAMJAUDDHCPYJQ-WZXFIOQESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease from PI-resistant HIV-1 (strain V-60C)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 721.78, ALogP 3.73, HBA 9, HBD 4, PSA 140.4, QED 0.16
Compound (SMILES): c1ccc2c(c1)C[C@@H]1c3ccccc3[C@H]2[C@@H]2CCCCN12
InChIKey: QUGYPNRAYABXBP-ZCNNSNEGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 275.39, ALogP 4.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): C[C@H]1[C@@H]2c3ccccc3C[C@H](c3ccccc32)N1CO
InChIKey: BGMVPBZLQDMPDM-JBBXEZCESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 265.36, ALogP 3.07, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): C[C@H]1[C@@H]2c3ccccc3C[C@H](c3ccccc32)N1CCO
InChIKey: ITSZGDNYZJCUAB-MJXNMMHHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 279.38, ALogP 3.11, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN1CCc2ccccc2C1
InChIKey: ALWTVFUIPPAQBH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 612.77, ALogP 4.19, HBA 6, HBD 3, PSA 116.84, QED 0.18
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCc2ccccc2C1
InChIKey: GMTPAJDXCPJPRB-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 550.7, ALogP 3.36, HBA 6, HBD 3, PSA 116.84, QED 0.25
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCCc2ccccc21
InChIKey: YVMYGKAQQWIQNK-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 550.7, ALogP 3.75, HBA 6, HBD 3, PSA 116.84, QED 0.24
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN1CCCc2ccccc21
InChIKey: JJAOOYMOIBDGJA-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 612.77, ALogP 4.58, HBA 6, HBD 3, PSA 116.84, QED 0.17
Compound (SMILES): O=C(Nc1ccc2cn[nH]c2c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: ASOLNTMGQZACMS-UWDQQESISA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of eotaxin-induced chemotaxis of human eosinophils
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 463.6, ALogP 5.34, HBA 3, HBD 3, PSA 73.05, QED 0.46
Compound (SMILES): C=CCOC1=CC(=O)C(Nc2ncnc3cc(OCCCN4CCCC4)c(OC)cc23)=CC1=O
InChIKey: MSISPEBICFKKPU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 464.52, ALogP 3.04, HBA 9, HBD 1, PSA 102.88, QED 0.31
Compound (SMILES): C#CC(C)OC1=CC(=O)C(Nc2ncnc3cc(OCCCN4CCCC4)c(OC)cc23)=CC1=O
InChIKey: LDTPOAHLLNVMEU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 476.53, ALogP 2.87, HBA 9, HBD 1, PSA 102.88, QED 0.31
Compound (SMILES): C#CC(OC1=CC(=O)C(Nc2ncnc3cc(OCCCN4CCCC4)c(OC)cc23)=CC1=O)c1ccccc1
InChIKey: JQSPJEYNFDJKEM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 538.6, ALogP 4.23, HBA 9, HBD 1, PSA 102.88, QED 0.22
Compound (SMILES): C#CCOC1=CC(=O)C(Nc2ncnc3cc(OCCCN4CCCC4)c(OC)cc23)=CC1=O
InChIKey: NCGKDKZEZJPTFF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 462.51, ALogP 2.48, HBA 9, HBD 1, PSA 102.88, QED 0.32
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(Br)=CC3=O)c2cc1OC
InChIKey: CDLUSJWWTUNIIH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.25, ALogP 2.39, HBA 8, HBD 1, PSA 99.64, QED 0.52
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCCOc4ccccc4)=CC3=O)c2cc1OC
InChIKey: GUIGOOUYNPWPAN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 117.8 nM (pChEMBL 6.929999828338623)
Descriptors: MW 491.5, ALogP 3.09, HBA 10, HBD 1, PSA 118.1, QED 0.3
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(N4CCCC4)=CC3=O)c2cc1OC
InChIKey: MEDSDHSCNNERBR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.46, ALogP 2.09, HBA 9, HBD 1, PSA 102.88, QED 0.5
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(Cl)=C(OC)C3=O)c2cc1OC
InChIKey: ZPQFVNJMOYPCRL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 375.9 nM (pChEMBL 6.420000076293945)
Descriptors: MW 419.82, ALogP 2.21, HBA 9, HBD 1, PSA 108.87, QED 0.51
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(N(C)c4ccccc4)=CC3=O)c2cc1OC
InChIKey: NFCSIRISBGUOEG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.49, ALogP 3.13, HBA 9, HBD 1, PSA 102.88, QED 0.38
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OC)=CC3=O)c2cc1OC
InChIKey: NNSKLWXTYRGLMC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.38, ALogP 1.64, HBA 9, HBD 1, PSA 108.87, QED 0.54
Compound (SMILES): COc1cc2c(NC3=CC(=O)C(OC(CF)CF)=CC3=O)ncnc2cc1OCC1CCN(C)CC1
InChIKey: FTDHOACXVYZSHC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 502.52, ALogP 3.01, HBA 9, HBD 1, PSA 102.88, QED 0.49
Compound (SMILES): COCCOc1cc2ncnc(NC3=C(Sc4ccccn4)C(=O)C=C(OC)C3=O)c2cc1OC
InChIKey: MHKXBSYNIMEEBR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.53, ALogP 3.16, HBA 11, HBD 1, PSA 121.76, QED 0.33
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C=C(Br)C3=O)c2cc1OC
InChIKey: PDTJKGYDMHCNAG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 803.1 nM (pChEMBL 6.090000152587891)
Descriptors: MW 434.25, ALogP 2.39, HBA 8, HBD 1, PSA 99.64, QED 0.52
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(SC)=CC3=O)c2cc1OC
InChIKey: DANRECYHPDNQGT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 114.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 401.44, ALogP 2.36, HBA 9, HBD 1, PSA 99.64, QED 0.53
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(N4CC4C)=CC3=O)c2cc1OC
InChIKey: SPCUFVISUKIZCA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGF stimulated autophosphorylation of VEGFR2 expressed in KDR15 cells
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 410.43, ALogP 1.7, HBA 9, HBD 1, PSA 102.65, QED 0.4
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(Cl)=C(OC(C)C)C3=O)c2cc1OC
InChIKey: FHZXILCASHGGMJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 97.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 447.88, ALogP 2.99, HBA 9, HBD 1, PSA 108.87, QED 0.46