lovingscience/chembl-v37-raw-activities huggingface dataset:
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), 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 = 72 nM (pChEMBL 7.139999866485596)
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/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 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/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 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 413.9, ALogP 4.99, HBA 5, HBD 1, PSA 67.6, QED 0.64
Compound (SMILES): COc1c(F)cccc1C(=O)N1CCC[C@@H](Nc2nc3cc(Cl)ccc3o2)[C@@H]1C
InChIKey: WAZMVFLROLELSK-BLLLJJGKSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 417.87, ALogP 4.73, HBA 5, HBD 1, PSA 67.6, QED 0.66
Compound (SMILES): C[C@H]1[C@H](Nc2cnc3ccccc3n2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIKey: UBXSVMVSYOQWOF-FUHWJXTLSA-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 = 11 nM (pChEMBL 7.960000038146973)
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/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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 390.49, ALogP 4.13, HBA 5, HBD 1, PSA 67.35, QED 0.71
Compound (SMILES): COc1c(F)cccc1C(=O)N1CCC[C@@H](Nc2cnc3ccccc3n2)[C@@H]1C
InChIKey: UCUHFNPDSIOOIZ-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 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 394.45, ALogP 3.88, HBA 5, HBD 1, PSA 67.35, QED 0.73
Compound (SMILES): C[C@H]1[C@H](Nc2nccc(-c3ccccc3)n2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIKey: BMCYPTQAEAJBRQ-GHTZIAJQSA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 439.52, ALogP 3.83, HBA 7, HBD 1, PSA 88.83, QED 0.51
Compound (SMILES): COCCOc1cc(CC2CCNCC2)ccc1Br
InChIKey: LBNYUWWAASKESX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Receptor Binding Assay: [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specifically, 50 ul of [3H] citalopram (final concentration: approximately 2 nM) diluted with SERT buffer, 149 ul of the h-SERT/CHO membrane preparation (40 ug/well in terms of the amount of the protein), and 1 ul of a solution of a test drug dissolved in DMSO were added to prepare 200 ul in total of a solution. This solution was reacted at room temperature for 60 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper coated with a 0.05% aqueous polyethyleneimine solution. The glass fiber filter paper was washed twice with 250 ul of SERT buffer and then transferred to a glass vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 328.25, ALogP 3.02, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): COCCOc1cc(CC2CCN(CC(O)c3ccc4c(c3)C(=O)CCO4)CC2)ccc1Br
InChIKey: VDYWEBSSQOGLOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor Binding Assay: The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-OH-DPAT (final concentration: 0.5 nM), 1 ul of a test drug solution, and 149 ul of the h-5-HT1A/CHO membrane preparation (25 ug/well in terms of the amount of the protein) were added into a buffer containing 50 mM Tris-HCl (pH=7.4) and 4 mM CaCl2, and 200 ul in total of the reaction solution was used in the assay. The reaction solution was reacted at room temperature for 30 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper. The glass fiber filter paper was washed twice with 250 ul of 50 mM Tris-HCl (pH=7.4) and then added to a counting vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Receptor binding-derived radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 518.45, ALogP 4.43, HBA 6, HBD 1, PSA 68.23, QED 0.5
Compound (SMILES): O=C(O)COc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)C(O)CO4)CC2)ccc1Br
InChIKey: PBYSDJPXQGOXIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor Binding Assay: The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-OH-DPAT (final concentration: 0.5 nM), 1 ul of a test drug solution, and 149 ul of the h-5-HT1A/CHO membrane preparation (25 ug/well in terms of the amount of the protein) were added into a buffer containing 50 mM Tris-HCl (pH=7.4) and 4 mM CaCl2, and 200 ul in total of the reaction solution was used in the assay. The reaction solution was reacted at room temperature for 30 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper. The glass fiber filter paper was washed twice with 250 ul of 50 mM Tris-HCl (pH=7.4) and then added to a counting vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Receptor binding-derived radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 518.4, ALogP 3.35, HBA 6, HBD 2, PSA 96.3, QED 0.55
Compound (SMILES): O=C(O)COc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br
InChIKey: YOWLYEXXEACGQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor Binding Assay: The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-OH-DPAT (final concentration: 0.5 nM), 1 ul of a test drug solution, and 149 ul of the h-5-HT1A/CHO membrane preparation (25 ug/well in terms of the amount of the protein) were added into a buffer containing 50 mM Tris-HCl (pH=7.4) and 4 mM CaCl2, and 200 ul in total of the reaction solution was used in the assay. The reaction solution was reacted at room temperature for 30 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper. The glass fiber filter paper was washed twice with 250 ul of 50 mM Tris-HCl (pH=7.4) and then added to a counting vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Receptor binding-derived radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 500.39, ALogP 4.52, HBA 5, HBD 1, PSA 79.98, QED 0.49
Compound (SMILES): O=C(O)COc1cc(CC2CCNCC2)ccc1Br
InChIKey: QGWRVAFFLPORGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor Binding Assay: The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-OH-DPAT (final concentration: 0.5 nM), 1 ul of a test drug solution, and 149 ul of the h-5-HT1A/CHO membrane preparation (25 ug/well in terms of the amount of the protein) were added into a buffer containing 50 mM Tris-HCl (pH=7.4) and 4 mM CaCl2, and 200 ul in total of the reaction solution was used in the assay. The reaction solution was reacted at room temperature for 30 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper. The glass fiber filter paper was washed twice with 250 ul of 50 mM Tris-HCl (pH=7.4) and then added to a counting vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Receptor binding-derived radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.21, ALogP 2.45, HBA 3, HBD 2, PSA 58.56, QED 0.87
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)C(O)CO4)CC2)ccc1Br
InChIKey: WTGAOGAKQZLWPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor Binding Assay: The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-OH-DPAT (final concentration: 0.5 nM), 1 ul of a test drug solution, and 149 ul of the h-5-HT1A/CHO membrane preparation (25 ug/well in terms of the amount of the protein) were added into a buffer containing 50 mM Tris-HCl (pH=7.4) and 4 mM CaCl2, and 200 ul in total of the reaction solution was used in the assay. The reaction solution was reacted at room temperature for 30 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper. The glass fiber filter paper was washed twice with 250 ul of 50 mM Tris-HCl (pH=7.4) and then added to a counting vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Receptor binding-derived radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor Binding Assay: The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-OH-DPAT (final concentration: 0.5 nM), 1 ul of a test drug solution, and 149 ul of the h-5-HT1A/CHO membrane preparation (25 ug/well in terms of the amount of the protein) were added into a buffer containing 50 mM Tris-HCl (pH=7.4) and 4 mM CaCl2, and 200 ul in total of the reaction solution was used in the assay. The reaction solution was reacted at room temperature for 30 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper. The glass fiber filter paper was washed twice with 250 ul of 50 mM Tris-HCl (pH=7.4) and then added to a counting vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Receptor binding-derived radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor Binding Assay: The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-OH-DPAT (final concentration: 0.5 nM), 1 ul of a test drug solution, and 149 ul of the h-5-HT1A/CHO membrane preparation (25 ug/well in terms of the amount of the protein) were added into a buffer containing 50 mM Tris-HCl (pH=7.4) and 4 mM CaCl2, and 200 ul in total of the reaction solution was used in the assay. The reaction solution was reacted at room temperature for 30 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper. The glass fiber filter paper was washed twice with 250 ul of 50 mM Tris-HCl (pH=7.4) and then added to a counting vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Receptor binding-derived radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
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 against ATP substrate site of M-T (Novikoff Ascitic Hepatoma form) variant of rat Methionine adenosyltransferase
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
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 against ATP substrate site of M-T (Novikoff Ascitic Hepatoma form) variant of rat Methionine adenosyltransferase
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 653.4, ALogP -2.15, HBA 16, HBD 10, PSA 345.25, QED 0.08
Compound (SMILES): CNc1nc(N)nc2c1ncn2[C@@H]1C[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)C1
InChIKey: IHQMVABLPLRMMJ-PRJMDXOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes.
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 438.27, ALogP -0.01, HBA 10, HBD 6, PSA 215.17, QED 0.31
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)C1
InChIKey: HELWDBMFSLVIHL-PRJMDXOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes.
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 409.23, ALogP -0.05, HBA 9, HBD 5, PSA 203.14, QED 0.4
Compound (SMILES): C[C@]12C=CC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: FCSFHDMKKMNQRX-XXRHFDIKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 480.65, ALogP 5.58, HBA 3, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CNC4=CC(=O)C=C[C@]4(C)C3CC[C@@]21C
InChIKey: JMOVVUIUYILSOJ-PAJIOFOTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 370.54, ALogP 3.55, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): C[C@]12C=CC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: MSFRWPLRCGZNMZ-ILAFJMMVSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 448.65, ALogP 4.76, HBA 3, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CNC4=C(C)C(=O)C=C[C@]4(C)C3CC[C@@]21C
InChIKey: YKTBZEAZRCZTMY-FNGIOQARSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 384.56, ALogP 3.94, HBA 3, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CCC2C3CNC4=CC(=O)C=C[C@]4(C)C3CC[C@@]21C
InChIKey: WULOIBNYBPVLMK-UBCBZESQSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 370.54, ALogP 3.59, HBA 3, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CS(=O)(=O)c1cccc(C2CCNC2)c1
InChIKey: HGUNXXODCCBAQQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against [3H]U-86170 binding to Dopamine receptor D2 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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against [3H]U-86170 binding to Dopamine receptor D2 expressed in CHO-K1 cells
Measurement: Ki = 100 nM (pChEMBL 7)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome Cytochrome P450 3A4
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome Cytochrome P450 3A4
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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 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): 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 K-60C)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome Cytochrome P450 3A4
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome Cytochrome P450 3A4
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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 K-60C)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed in HEK 293S cells
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 275.39, ALogP 4.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1c3cc(OC)c(OC)cc3[C@@H](C2)N(C)[C@H]1C
InChIKey: KDHOOJMMEFSELE-UZWKXWHHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed in HEK 293S cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.46, ALogP 3.78, HBA 5, HBD 0, PSA 40.16, QED 0.82
Compound (SMILES): C[C@H]1[C@@H]2c3ccccc3C[C@H](c3ccccc32)N1CO
InChIKey: BGMVPBZLQDMPDM-JBBXEZCESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed in HEK 293S cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed in HEK 293S cells
Measurement: IC50 > 9960 nM (pChEMBL 5.001999855041504)
Descriptors: MW 279.38, ALogP 3.11, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): C[C@H](NC(=O)c1cc2cc(OP(=O)(O)O)ccc2[nH]1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIKey: FSYHCVKPBIPFQS-JTQLQIEISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Affinity for Src protein tyrosine kinase
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 511.26, ALogP 4.41, HBA 6, HBD 4, PSA 150.57, QED 0.27
Compound (SMILES): CCN(CC)CCCOc1ccc2c(Nc3ccc(NC(=O)NCc4ccccc4)cc3)ncnc2c1
InChIKey: SEMYKOKZLGFZNB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 498.63, ALogP 5.81, HBA 6, HBD 3, PSA 91.41, QED 0.21
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc(Nc2ncnc3cc(OCCCN4CCCC4)ccc23)cc1
InChIKey: CZXWODTUMHNHMA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 496.62, ALogP 5.56, HBA 6, HBD 3, PSA 91.41, QED 0.25
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3ccc(NC(=O)NCc4ccccc4)cc3)ncnc2c1
InChIKey: XKYSFDBITLUFEN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 514.63, ALogP 4.78, HBA 7, HBD 4, PSA 111.64, QED 0.19
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc(Nc2ncnc3cc(OCCCN4CCN(CCO)CC4)ccc23)cc1
InChIKey: OTNOYFYUHQDZEF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 555.68, ALogP 4.07, HBA 8, HBD 4, PSA 114.88, QED 0.19
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc(Nc2ncnc3cc(OCCCN4CCC(CO)CC4)ccc23)cc1
InChIKey: DZERDSCGHZUEAK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 540.67, ALogP 5.17, HBA 7, HBD 4, PSA 111.64, QED 0.19
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)ccc23)cc1)NC1CCCCC1
InChIKey: BVSXEPUYNGJRDW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 504.64, ALogP 4.93, HBA 7, HBD 3, PSA 100.64, QED 0.36
Compound (SMILES): CN1CCN(CCCOc2ccc3c(Nc4ccc(NC(=O)NC5CCCCC5)cc4)ncnc3c2)CC1
InChIKey: UGKORVWYIOIXIN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 517.68, ALogP 4.84, HBA 7, HBD 3, PSA 94.65, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3cc(OCCCN4CCCCC4)ccc23)cc1)NC1CCCCC1
InChIKey: HCLRALZLPGWRQY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 502.66, ALogP 6.08, HBA 6, HBD 3, PSA 91.41, QED 0.31
Compound (SMILES): CC1CCCCN1CCCOc1ccc2c(Nc3ccc(NC(=O)NC4CCCCC4)cc3)ncnc2c1
InChIKey: FVOCMDWBLIDMCB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 516.69, ALogP 6.47, HBA 6, HBD 3, PSA 91.41, QED 0.28
Compound (SMILES): CC1CCN(CCCOc2ccc3c(Nc4ccc(NC(=O)NC5CCCCC5)cc4)ncnc3c2)CC1
InChIKey: NTYYMMATFKHAFI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 516.69, ALogP 6.33, HBA 6, HBD 3, PSA 91.41, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3cc(OCCCN4CCCC4)ccc23)cc1)NC1CCCCC1
InChIKey: GRKTXONMLYKNPL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 488.64, ALogP 5.69, HBA 6, HBD 3, PSA 91.41, QED 0.34
Compound (SMILES): CCN(CC)CCCOc1ccc2c(Nc3ccc(NC(=O)NC4CCCCC4)cc3)ncnc2c1
InChIKey: RDNMFMKLAZWNLN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 490.65, ALogP 5.94, HBA 6, HBD 3, PSA 91.41, QED 0.29
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3ccc(NC(=O)NC4CCCCC4)cc3)ncnc2c1
InChIKey: DLHDVXKHPFNZCD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 506.65, ALogP 4.91, HBA 7, HBD 4, PSA 111.64, QED 0.26
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3cc(OCCCN4CCN(CCO)CC4)ccc23)cc1)NC1CCCCC1
InChIKey: WKQYYQRZLFKGNG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 547.7, ALogP 4.21, HBA 8, HBD 4, PSA 114.88, QED 0.26
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3cc(OCCCN4CCC(CO)CC4)ccc23)cc1)NC1CCCCC1
InChIKey: HSVPJHAMWLJGAL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 532.69, ALogP 5.3, HBA 7, HBD 4, PSA 111.64, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@H]1CCOC1O
InChIKey: LHPCGJVWVCFFAG-WSJPMQGYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against on calpain in C6 glial cells
Measurement: IC50 = 23490 nM (pChEMBL 4.630000114440918)
Descriptors: MW 441.55, ALogP 3.26, HBA 6, HBD 4, PSA 99.69, QED 0.47
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN1CCc2ccccc2C1
InChIKey: ALWTVFUIPPAQBH-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
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: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
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: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
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: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 612.77, ALogP 4.58, HBA 6, HBD 3, PSA 116.84, QED 0.17
Compound (SMILES): O=C(O)c1cc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(c4ccc(O)c(C(=O)O)c4)C5=O)cc3C2=O)ccc1O
InChIKey: IREHTFVCUYMVEO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 580.46, ALogP 3.89, HBA 9, HBD 4, PSA 199.05, QED 0.24
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc4oc5ccccc5c4c3)[nH]c3ccccc23)cc1
InChIKey: OWQHJRZJVMUGIM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 536.7, ALogP 7.99, HBA 3, HBD 2, PSA 75.1, QED 0.17
Compound (SMILES): N#Cc1c(N)cc2c(c1N)Cc1ccc(O)cc1O2
InChIKey: JLCLMPMJISWBAK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of TNFalpha expression in U937 cells
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 253.26, ALogP 2.12, HBA 5, HBD 3, PSA 105.29, QED 0.53
Compound (SMILES): N#Cc1c(N)cc2c(c1N)Cc1cc(O)ccc1O2
InChIKey: YJEOKFZZTRIKSZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of TNFalpha expression in U937 cells
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 253.26, ALogP 2.12, HBA 5, HBD 3, PSA 105.29, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)Oc1cc(N)c(C#N)c(N)c1C2
InChIKey: RPZCXUMQKPFOIO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of TNFalpha expression in U937 cells
Measurement: IC50 = 64800 nM (pChEMBL 4.190000057220459)
Descriptors: MW 297.31, ALogP 2.44, HBA 6, HBD 2, PSA 103.52, QED 0.7
Compound (SMILES): N#Cc1c(N)cc2c(c1N)Cc1cccc(O)c1O2
InChIKey: ITCXHEDTAXMJFK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of TNFalpha expression in U937 cells
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 253.26, ALogP 2.12, HBA 5, HBD 3, PSA 105.29, QED 0.53
Compound (SMILES): N#Cc1c(N)cc2c(c1N)Cc1cc3c(cc1O2)OCCO3
InChIKey: KMCYMYRLXQPIPD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of TNFalpha expression in U937 cells
Measurement: IC50 = 55700 nM (pChEMBL 4.25)
Descriptors: MW 295.3, ALogP 2.19, HBA 6, HBD 2, PSA 103.52, QED 0.62
Compound (SMILES): N#Cc1c(N)cc2c(c1N)Cc1cc(N)ccc1O2
InChIKey: JLFRFYRSPDXWMO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of TNFalpha expression in U937 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.28, ALogP 2, HBA 5, HBD 3, PSA 111.08, QED 0.53
Compound (SMILES): N#Cc1c(N)cc2c(c1N)Cc1ccccc1O2
InChIKey: IAONAZGOSYXGCY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of TNFalpha expression in U937 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.26, ALogP 2.42, HBA 4, HBD 2, PSA 85.06, QED 0.59
Compound (SMILES): N#Cc1c(N)cc2c(c1N)Cc1cc(O)c(C3COCCO3)cc1O2
InChIKey: KJRGWHCEUMSERY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of TNFalpha expression in U937 cells
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 339.35, ALogP 2.21, HBA 7, HBD 3, PSA 123.75, QED 0.58
Compound (SMILES): N#Cc1c(N)cc2c(c1N)Cc1c(O)cc(O)cc1O2
InChIKey: KBOLEUBXSBBJBX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of TNFalpha expression in U937 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.26, ALogP 1.83, HBA 6, HBD 4, PSA 125.52, QED 0.46
Compound (SMILES): CCOc1cc2c(cc1O)Cc1c(cc(N)c(C#N)c1N)O2
InChIKey: IMSMMUCUAHYZGG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of TNFalpha expression in U937 cells
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 297.31, ALogP 2.52, HBA 6, HBD 3, PSA 114.52, QED 0.63
Compound (SMILES): N#Cc1c(N)cc2c(c1N)Cc1ccc(O)c(O)c1O2
InChIKey: FQTZRIOJELUPEY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of TNFalpha expression in U937 cells
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 269.26, ALogP 1.83, HBA 6, HBD 4, PSA 125.52, QED 0.36
Compound (SMILES): N#Cc1c(N)cc2c(c1N)Cc1cc(O)c(O)cc1O2
InChIKey: JRCSCKPVPIDZBG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Concentration of 50% inhibition by compound towards mitogen activated protein kinase -activated protein kinase 2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 269.26, ALogP 1.83, HBA 6, HBD 4, PSA 125.52, QED 0.36
Compound (SMILES): N#Cc1c(N)cc2c(c1N)Cc1ccc(OCN3CCCC3)cc1O2
InChIKey: WPOBPSCQONCWEI-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of TNFalpha expression in U937 cells
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 336.4, ALogP 2.85, HBA 6, HBD 2, PSA 97.53, QED 0.71
Compound (SMILES): N#Cc1cc2c(OCCN3CCC(Oc4ccc5c(c4)NC(=O)CO5)CC3)cccc2[nH]1
InChIKey: JHDGNNDSLXHJLI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Mean negative logarithim of binding affinity was measured for the rat serotonin transporter; n>/=3
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 432.48, ALogP 3.29, HBA 6, HBD 2, PSA 99.61, QED 0.62
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 calcium mobilization in human eosinophils
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 100 uM glutathione
Measurement: IC50 = 83.1 nM (pChEMBL 7.079999923706055)
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 100 uM glutathione
Measurement: IC50 = 42.1 nM (pChEMBL 7.380000114440918)
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 100 uM glutathione
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
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 100 uM glutathione
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 100 uM glutathione
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 100 uM glutathione
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 491.5, ALogP 3.09, HBA 10, HBD 1, PSA 118.1, QED 0.3