lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](Nc3ncc(C(F)(F)F)cn3)[C@@H]2C)c1
InChIKey: NQMXJDGDLYCCIO-SUMWQHHRSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 461.45, ALogP 3.19, HBA 8, HBD 1, PSA 98.06, QED 0.62
Compound (SMILES): C[C@H]1[C@H](Nc2cnc(C(F)(F)F)cn2)CCCN1C(=O)c1cc(F)ccc1-n1nccn1
InChIKey: FSJKTNCHWPGSBK-SWLSCSKDSA-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 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 449.41, ALogP 3.32, HBA 7, HBD 1, PSA 88.83, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)cn3)[C@@H]2C)c(-n2nccn2)c1
InChIKey: QNOXTYPRDZOKNT-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 411.9, ALogP 3.12, HBA 7, HBD 1, PSA 88.83, QED 0.71
Compound (SMILES): Cc1cnc(C(=O)N2CCC[C@@H](Nc3ccc(Br)cn3)[C@@H]2C)c(-n2nccn2)c1
InChIKey: DWCUIOSJUIMPEX-GOEBONIOSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 456.35, ALogP 3.23, HBA 7, HBD 1, PSA 88.83, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-n2ccnn2)n1
InChIKey: YRMUFQJLGZCJOK-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 445.45, ALogP 3.49, HBA 7, HBD 1, PSA 88.83, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1
InChIKey: TZDIVYDRGPZCLA-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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 461.45, ALogP 3.19, HBA 8, HBD 1, PSA 98.06, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)N2CCC[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@@H]2C)c(-n2ccnn2)n1
InChIKey: WTIKCHCKZINZAY-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 446.44, ALogP 2.88, HBA 8, HBD 1, PSA 101.72, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1
InChIKey: MTRJPXQLQXWSQA-KBXCAEBGSA-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 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 460.46, ALogP 3.79, HBA 7, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)n1
InChIKey: VNVKHTSBNSOHFL-WMLDXEAASA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 445.45, ALogP 3.49, HBA 7, HBD 1, PSA 88.83, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)N2CCC[C@@H](Nc3ccc(Cl)cn3)[C@@H]2C)c(-n2nccn2)c1
InChIKey: NRHWKUIGFDHGHH-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 410.91, ALogP 3.73, HBA 6, HBD 1, PSA 75.94, QED 0.71
Compound (SMILES): Cc1cnc(C(=O)N2CCC[C@@H](Oc3ncc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1
InChIKey: DBJBNLOYFFSGGJ-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 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 447.42, ALogP 2.85, HBA 8, HBD 0, PSA 98.92, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)N2CCC[C@@H](Oc3ncc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1
InChIKey: JFXDJLHQJPZLSN-KBXCAEBGSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 446.43, ALogP 3.46, HBA 7, HBD 0, PSA 86.03, QED 0.61
Compound (SMILES): C[C@H]1[C@H](Oc2ncc(C(F)(F)F)cn2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIKey: FTQQHPMQVXWTDW-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 432.41, ALogP 3.15, HBA 7, HBD 0, PSA 86.03, QED 0.63
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](Oc3ncc(C(F)(F)F)cn3)[C@@H]2C)n1
InChIKey: AYQWNXKVNDAZFP-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 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 447.42, ALogP 2.85, HBA 8, HBD 0, PSA 98.92, QED 0.61
Compound (SMILES): COc1cccc(-c2nc(NCCc3ccc(F)cc3)nc(OC)n2)c1
InChIKey: VGWNTCLRRZPPOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 354.39, ALogP 3.35, HBA 6, HBD 1, PSA 69.16, QED 0.7
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(OC)c(S(=O)(=O)NC3CC3)c2)n1
InChIKey: WXVXEMUMZMFXJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 473.53, ALogP 2.79, HBA 8, HBD 2, PSA 115.33, QED 0.46
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2cc3c(Cl)cccc3[nH]2)n1
InChIKey: XQMWDOUPZZOCFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 397.84, ALogP 4.48, HBA 5, HBD 2, PSA 75.72, QED 0.5
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2cc3cc(F)ccc3[nH]2)n1
InChIKey: YLLGOADYOWNCJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 381.39, ALogP 3.96, HBA 5, HBD 2, PSA 75.72, QED 0.53
Compound (SMILES): COc1nc(NCCc2ccc(OC(F)F)cc2)nc(-c2ccc(Cl)c(C(C)(C)O)c2)n1
InChIKey: ZFVLQYHAZBKKAJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 464.9, ALogP 4.68, HBA 7, HBD 2, PSA 89.39, QED 0.47
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2cccc(C(C)(C)O)c2)n1
InChIKey: PXPJSMABQUMCKF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 382.44, ALogP 3.57, HBA 6, HBD 2, PSA 80.16, QED 0.65
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(OC)c(C(C)(C)O)c2)n1
InChIKey: IQXABIBNWZOVFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 412.47, ALogP 3.58, HBA 7, HBD 2, PSA 89.39, QED 0.58
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(Cl)c(O)c2)n1
InChIKey: BFNCNWIKJXRJMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 374.8, ALogP 3.7, HBA 6, HBD 2, PSA 80.16, QED 0.68
Compound (SMILES): CCOC(=O)COc1cc(-c2nc(NCCc3ccc(F)cc3)nc(OC)n2)ccc1Cl
InChIKey: XMKLQCROIZDCRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 460.89, ALogP 3.94, HBA 8, HBD 1, PSA 95.46, QED 0.45
Compound (SMILES): COc1nc(NCCc2ccc(OC(F)F)cc2)nc(-c2ccc(Cl)c(OCCCNS(C)(=O)=O)c2)n1
InChIKey: DBPIPCYHSIHEEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 558.01, ALogP 3.77, HBA 9, HBD 2, PSA 124.56, QED 0.28
Compound (SMILES): COc1nc(NCCc2ccc(OCF)cc2)nc(-c2ccc(Cl)c(C(C)(C)O)c2)n1
InChIKey: SCBDVIYMTKNTMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 446.91, ALogP 4.39, HBA 7, HBD 2, PSA 89.39, QED 0.5
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2cccc(OC(C)C)c2)n1
InChIKey: NXSOPRBIDUDKPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 382.44, ALogP 4.13, HBA 6, HBD 1, PSA 69.16, QED 0.63
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(OC)c(OC)c2)n1
InChIKey: ISXZHBHWALQJQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.41, ALogP 3.36, HBA 7, HBD 1, PSA 78.39, QED 0.64
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: DXAUMBVQESAEIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 369.36, ALogP 3.25, HBA 7, HBD 1, PSA 103.07, QED 0.5
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(SC)cc2)n1
InChIKey: KCAQAHXWFFFDRB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 370.45, ALogP 4.06, HBA 6, HBD 1, PSA 59.93, QED 0.63
Compound (SMILES): COC(=O)CCc1cccc(-c2nc(NCCc3ccc(F)cc3)nc(OC)n2)c1
InChIKey: CEUXMTTXPNHNNL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 410.45, ALogP 3.45, HBA 7, HBD 1, PSA 86.23, QED 0.54
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc3c(c2)OCO3)n1
InChIKey: OYOCPWWRIFYUHT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 368.37, ALogP 3.07, HBA 7, HBD 1, PSA 78.39, QED 0.72
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc3c(c2)OCCO3)n1
InChIKey: JCINMNLNRCOEOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 382.4, ALogP 3.11, HBA 7, HBD 1, PSA 78.39, QED 0.7
Compound (SMILES): COC(=O)c1cccc(-c2nc(NCCc3ccc(F)cc3)nc(OC)n2)c1
InChIKey: MUQPNAKSDVSGRJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 382.4, ALogP 3.13, HBA 7, HBD 1, PSA 86.23, QED 0.63
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2cccc(C(C)=O)c2F)n1
InChIKey: PQNKKZPJIVGOBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 384.39, ALogP 3.68, HBA 6, HBD 1, PSA 77, QED 0.63
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2cccc(S(=O)(=O)NC3CC3)c2)n1
InChIKey: FQLAVWUZUZRUGO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 443.5, ALogP 2.78, HBA 7, HBD 2, PSA 106.1, QED 0.52
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(F)c(C(C)(C)O)c2)n1
InChIKey: XDKHQANBEJFEDY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.43, ALogP 3.71, HBA 6, HBD 2, PSA 80.16, QED 0.63
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(C(C)(C)O)c(OC)c2)n1
InChIKey: GOCKNBZHVRMBGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 412.47, ALogP 3.58, HBA 7, HBD 2, PSA 89.39, QED 0.58
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(N(C)C)nc2)n1
InChIKey: QSILUSAQXPJZFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 368.42, ALogP 2.8, HBA 7, HBD 1, PSA 76.06, QED 0.69
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2cc3cc(Br)ccc3[nH]2)n1
InChIKey: YCYLSWRUAPSCBA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 442.29, ALogP 4.58, HBA 5, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2cc3cc(Cl)ccc3[nH]2)n1
InChIKey: DCYSTLSPGFZECB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 397.84, ALogP 4.48, HBA 5, HBD 2, PSA 75.72, QED 0.5
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2cc3ccc(F)cc3[nH]2)n1
InChIKey: NGSGGUGQARCJDE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 381.39, ALogP 3.96, HBA 5, HBD 2, PSA 75.72, QED 0.53
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2cc3cc(C)ccc3[nH]2)n1
InChIKey: RJVIEEHKJWUBPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 377.42, ALogP 4.13, HBA 5, HBD 2, PSA 75.72, QED 0.53
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2cc3c(OC)cccc3[nH]2)n1
InChIKey: HMJLTQAILXZLJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 393.42, ALogP 3.83, HBA 6, HBD 2, PSA 84.95, QED 0.5
Compound (SMILES): COc1ccc2[nH]c(-c3nc(NCCc4ccc(F)cc4)nc(OC)n3)cc2c1
InChIKey: KLXPMHFRUVRUCW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 393.42, ALogP 3.83, HBA 6, HBD 2, PSA 84.95, QED 0.5
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2cc3cc(C#N)ccc3[nH]2)n1
InChIKey: PAUMQIQHEXBOQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 388.41, ALogP 3.69, HBA 6, HBD 2, PSA 99.51, QED 0.52
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2cc3ccc(SC)cc3[nH]2)n1
InChIKey: JNKFQTVDSHSZSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 409.49, ALogP 4.54, HBA 6, HBD 2, PSA 75.72, QED 0.44
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2cccc3[nH]ccc23)n1
InChIKey: ZMCUSELRPQCMQI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 363.4, ALogP 3.82, HBA 5, HBD 2, PSA 75.72, QED 0.54
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc3[nH]ccc3c2)n1
InChIKey: RLALZXCHNCPXSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 363.4, ALogP 3.82, HBA 5, HBD 2, PSA 75.72, QED 0.54
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc3cc[nH]c3c2)n1
InChIKey: MMBSMRAKNQXUAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 363.4, ALogP 3.82, HBA 5, HBD 2, PSA 75.72, QED 0.54
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2cc3ccccc3o2)n1
InChIKey: JYVWPZLTPPAMCK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 364.38, ALogP 4.09, HBA 6, HBD 1, PSA 73.07, QED 0.56