lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(-c2ccncc2)sc1C(=O)NCc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N(C)C)CC3)c1
InChIKey: VWHRGYATTNGULG-FQEVSTJZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 532.7, ALogP 4.57, HBA 8, HBD 2, PSA 100.11, QED 0.36
Compound (SMILES): CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cc(-c5ccncc5)n[nH]4)c3)sc2C1
InChIKey: OYVGQSGKZVXNJO-IBGZPJMESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 501.62, ALogP 3.53, HBA 7, HBD 3, PSA 115.9, QED 0.36
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cn5cc(C(N)=O)ccc5n4)c3)sc2C1
InChIKey: PHSLBQWDVNSASJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 489.56, ALogP 2.06, HBA 8, HBD 3, PSA 134.72, QED 0.38
Compound (SMILES): CCN1C(=O)CSc2ccc(C(=O)NCc3cccc(C(=O)Nc4ccc5c(c4)CN(C)CC5)c3)cc21
InChIKey: IHXAPDGSVRBIBF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 514.65, ALogP 4.32, HBA 5, HBD 2, PSA 81.75, QED 0.51
Compound (SMILES): CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C1NC(C)=O
InChIKey: PKPZITUQXLANSE-IFUIUTNGSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Fluorescence Polarization-Based Assay: Compounds 7, 15-19, and 22 were evaluated for their efficiency in inhibiting galectin-1 and galectin-3 in a known fluorescence polarization-based assay (Sörme et al., 2003a, 2004). All compounds were potent inhibitors of galectin-1 and galectin-3 with dissociation constant in the low μM or nM range. This evidences that a properly structured cyclohexane can mimic the subsite D-binding saccharide moiety, e.g. N-acetylglucosamine in the disaccharide N-acetyllactosamine.
Measurement: Kd = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 397.38, ALogP -4.6, HBA 11, HBD 7, PSA 187.4, QED 0.23
Compound (SMILES): CCCNC(=O)c1cn(C2CCC[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](n4cc(C(=O)NCCC)nn4)C3O)C2O)nn1
InChIKey: HGRJPBHFKFKKML-XCHDPTNASA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Fluorescence Polarization-Based Assay: Compounds 7, 15-19, and 22 were evaluated for their efficiency in inhibiting galectin-1 and galectin-3 in a known fluorescence polarization-based assay (Sörme et al., 2003a, 2004). All compounds were potent inhibitors of galectin-1 and galectin-3 with dissociation constant in the low μM or nM range. This evidences that a properly structured cyclohexane can mimic the subsite D-binding saccharide moiety, e.g. N-acetylglucosamine in the disaccharide N-acetyllactosamine.
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 566.62, ALogP -1.7, HBA 14, HBD 6, PSA 219, QED 0.18
Compound (SMILES): OCC1O[C@@H](S[C@@H]2CCCC(n3cc(-c4ccccc4F)nn3)C2O)C(O)[C@@H](n2cc(-c3ccccc3F)nn2)[C@H]1O
InChIKey: BJVVNEYHVCHMBX-NJCBQTTNSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Fluorescence Polarization-Based Assay: Compounds 7, 15-19, and 22 were evaluated for their efficiency in inhibiting galectin-1 and galectin-3 in a known fluorescence polarization-based assay (Sörme et al., 2003a, 2004). All compounds were potent inhibitors of galectin-1 and galectin-3 with dissociation constant in the low μM or nM range. This evidences that a properly structured cyclohexane can mimic the subsite D-binding saccharide moiety, e.g. N-acetylglucosamine in the disaccharide N-acetyllactosamine.
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 600.65, ALogP 2.35, HBA 12, HBD 4, PSA 151.57, QED 0.25
Compound (SMILES): OCC1O[C@@H](S[C@@H]2CCCC(n3cc(-c4cccc(F)c4)nn3)C2O)C(O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIKey: GYMSENSBXRRSEL-NJCBQTTNSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Fluorescence Polarization-Based Assay: Compounds 7, 15-19, and 22 were evaluated for their efficiency in inhibiting galectin-1 and galectin-3 in a known fluorescence polarization-based assay (Sörme et al., 2003a, 2004). All compounds were potent inhibitors of galectin-1 and galectin-3 with dissociation constant in the low μM or nM range. This evidences that a properly structured cyclohexane can mimic the subsite D-binding saccharide moiety, e.g. N-acetylglucosamine in the disaccharide N-acetyllactosamine.
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 600.65, ALogP 2.35, HBA 12, HBD 4, PSA 151.57, QED 0.25
Compound (SMILES): OCC1O[C@@H](S[C@@H]2CCCC(n3cc(-c4ccc(F)cc4)nn3)C2O)C(O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)[C@H]1O
InChIKey: PHMDVGRUYRUJHJ-NJCBQTTNSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Fluorescence Polarization-Based Assay: Compounds 7, 15-19, and 22 were evaluated for their efficiency in inhibiting galectin-1 and galectin-3 in a known fluorescence polarization-based assay (Sörme et al., 2003a, 2004). All compounds were potent inhibitors of galectin-1 and galectin-3 with dissociation constant in the low μM or nM range. This evidences that a properly structured cyclohexane can mimic the subsite D-binding saccharide moiety, e.g. N-acetylglucosamine in the disaccharide N-acetyllactosamine.
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 600.65, ALogP 2.35, HBA 12, HBD 4, PSA 151.57, QED 0.25
Compound (SMILES): OCC1O[C@@H](S[C@@H]2CCCC(n3cc(-c4ccsc4)nn3)C2O)C(O)[C@@H](n2cc(-c3ccsc3)nn2)[C@H]1O
InChIKey: BNDLDBUKZQZARD-GAIITQPDSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Fluorescence Polarization-Based Assay: Compounds 7, 15-19, and 22 were evaluated for their efficiency in inhibiting galectin-1 and galectin-3 in a known fluorescence polarization-based assay (Sörme et al., 2003a, 2004). All compounds were potent inhibitors of galectin-1 and galectin-3 with dissociation constant in the low μM or nM range. This evidences that a properly structured cyclohexane can mimic the subsite D-binding saccharide moiety, e.g. N-acetylglucosamine in the disaccharide N-acetyllactosamine.
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 576.73, ALogP 2.19, HBA 14, HBD 4, PSA 151.57, QED 0.26
Compound (SMILES): CCCNC(=O)c1cn(C2CCC[C@@H](S[C@@H]3OC(CO)[C@H](O)[C@H](n4cc(C(=O)NCCC)nn4)C3O)C2O)nn1
InChIKey: HOCKNOZRJGVLIN-ZMVIDKHCSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Fluorescence Polarization-Based Assay: Compounds 7, 15-19, and 22 were evaluated for their efficiency in inhibiting galectin-1 and galectin-3 in a known fluorescence polarization-based assay (Sörme et al., 2003a, 2004). All compounds were potent inhibitors of galectin-1 and galectin-3 with dissociation constant in the low μM or nM range. This evidences that a properly structured cyclohexane can mimic the subsite D-binding saccharide moiety, e.g. N-acetylglucosamine in the disaccharide N-acetyllactosamine.
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 582.68, ALogP -0.98, HBA 14, HBD 6, PSA 209.77, QED 0.19
Compound (SMILES): O=C(NC1CCC[C@@H](S[C@@H]2OC(CO)[C@H](O)[C@H](NC(=O)c3ccc(Cl)cc3)C2O)C1O)c1ccc(Cl)cc1
InChIKey: FWEAKYCEWGSVGJ-MHHBLQDPSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Fluorescence Polarization-Based Assay: Compounds 7, 15-19, and 22 were evaluated for their efficiency in inhibiting galectin-1 and galectin-3 in a known fluorescence polarization-based assay (Sörme et al., 2003a, 2004). All compounds were potent inhibitors of galectin-1 and galectin-3 with dissociation constant in the low μM or nM range. This evidences that a properly structured cyclohexane can mimic the subsite D-binding saccharide moiety, e.g. N-acetylglucosamine in the disaccharide N-acetyllactosamine.
Measurement: Kd = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 585.51, ALogP 1.98, HBA 8, HBD 6, PSA 148.35, QED 0.29
Compound (SMILES): CCOc1ccc(C(=O)NC(C)(C)C(=O)Nc2nc(-c3ccccc3)c(Cc3ccccc3)s2)cc1OCC
InChIKey: RNQWZFXTHBWEDL-UHFFFAOYSA-N
Target: DGAT1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BRH5
Assay: Inhibition Assay: The enzyme preparation used in this assay is a membrane preparation from Sf9 cells overexpressing human (His)6DGAT1. During all steps samples were chilled to 4° C. Sf9 cells expressing human (His)6DGAT1 were thawed at room temperature and re-suspended at a 10:1 ratio (mL buffer/g of cells) in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5. The re-suspended pellet was homogenized for 1 min using a Brinkman PT 10/35 homogenizer with a 20 mm generator. Cells were lysed using Avestin Emulsiflex (chilled to 4° C.) at 10000-15000 psi. Lysate was centrifuged at 100,000×g for 1 h at 4° C. Supernatant was removed and pellets were re-suspended in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5 at ⅙ the volume of supernatant.
Measurement: IC50 = 60.53 nM (pChEMBL 7.21999979019165)
Descriptors: MW 543.69, ALogP 6.35, HBA 6, HBD 2, PSA 89.55, QED 0.23
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1nc(-c2ccccc2)c(Cc2ccccc2)s1
InChIKey: GGTRUGFJCDQWNM-UHFFFAOYSA-N
Target: DGAT1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BRH5
Assay: Inhibition Assay: The enzyme preparation used in this assay is a membrane preparation from Sf9 cells overexpressing human (His)6DGAT1. During all steps samples were chilled to 4° C. Sf9 cells expressing human (His)6DGAT1 were thawed at room temperature and re-suspended at a 10:1 ratio (mL buffer/g of cells) in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5. The re-suspended pellet was homogenized for 1 min using a Brinkman PT 10/35 homogenizer with a 20 mm generator. Cells were lysed using Avestin Emulsiflex (chilled to 4° C.) at 10000-15000 psi. Lysate was centrifuged at 100,000×g for 1 h at 4° C. Supernatant was removed and pellets were re-suspended in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5 at ⅙ the volume of supernatant.
Measurement: IC50 = 240.75 nM (pChEMBL 6.619999885559082)
Descriptors: MW 509.63, ALogP 5.24, HBA 5, HBD 2, PSA 88.16, QED 0.34
Compound (SMILES): COc1ccccc1C(=O)NC(C)(C)C(=O)Nc1nc(-c2ccccc2)c(Cc2ccccc2)s1
InChIKey: WHGVLJWIORAZAW-UHFFFAOYSA-N
Target: DGAT1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BRH5
Assay: Inhibition Assay: The enzyme preparation used in this assay is a membrane preparation from Sf9 cells overexpressing human (His)6DGAT1. During all steps samples were chilled to 4° C. Sf9 cells expressing human (His)6DGAT1 were thawed at room temperature and re-suspended at a 10:1 ratio (mL buffer/g of cells) in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5. The re-suspended pellet was homogenized for 1 min using a Brinkman PT 10/35 homogenizer with a 20 mm generator. Cells were lysed using Avestin Emulsiflex (chilled to 4° C.) at 10000-15000 psi. Lysate was centrifuged at 100,000×g for 1 h at 4° C. Supernatant was removed and pellets were re-suspended in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5 at ⅙ the volume of supernatant.
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 485.61, ALogP 5.56, HBA 5, HBD 2, PSA 80.32, QED 0.34
Compound (SMILES): CC(C)(NC(=O)c1ccc2occc2c1)C(=O)Nc1nc(-c2ccccc2)c(Cc2ccccc2)s1
InChIKey: JBVZCCMVIDBEMZ-UHFFFAOYSA-N
Target: DGAT1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BRH5
Assay: Inhibition Assay: The enzyme preparation used in this assay is a membrane preparation from Sf9 cells overexpressing human (His)6DGAT1. During all steps samples were chilled to 4° C. Sf9 cells expressing human (His)6DGAT1 were thawed at room temperature and re-suspended at a 10:1 ratio (mL buffer/g of cells) in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5. The re-suspended pellet was homogenized for 1 min using a Brinkman PT 10/35 homogenizer with a 20 mm generator. Cells were lysed using Avestin Emulsiflex (chilled to 4° C.) at 10000-15000 psi. Lysate was centrifuged at 100,000×g for 1 h at 4° C. Supernatant was removed and pellets were re-suspended in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5 at ⅙ the volume of supernatant.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 495.6, ALogP 6.29, HBA 5, HBD 2, PSA 84.23, QED 0.28
Compound (SMILES): COc1ccc(-c2ccc(NCc3ccc(Cl)cc3-c3ccc(C(=O)NCCC(=O)O)nc3)cc2)c(Cl)c1
InChIKey: KISWFWYHPUGMPX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding Assay: The binding assay was performed by a filtration method in a 384 well format. Membranes at a final protein concentration of 6 μg/well were incubated with 125I-glucagon at 0.3 nM and in the presence of compound for 2 hours at room temperature in a total reaction volume of 40 μL per well. Assay buffer consisted of 50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2 and 0.2% BSA. 30 μL of the reaction was then transferred to PEI treated filter plates and followed by filter aspiration. Plates were then washed 5x and allowed to dry at room temperature overnight. The next day the bottom of the plate was covered with seal tape and scintillant was added. Total counts retained by the filters were quantified with a Top Count instrument.
Measurement: Ki = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 550.44, ALogP 6.55, HBA 5, HBD 3, PSA 100.55, QED 0.21
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(F)c(C(F)(F)F)c3)c(Cl)c2)cn1
InChIKey: JLUIPVMOCWGVNW-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding Assay: The binding assay was performed by a filtration method in a 384 well format. Membranes at a final protein concentration of 6 μg/well were incubated with 125I-glucagon at 0.3 nM and in the presence of compound for 2 hours at room temperature in a total reaction volume of 40 μL per well. Assay buffer consisted of 50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2 and 0.2% BSA. 30 μL of the reaction was then transferred to PEI treated filter plates and followed by filter aspiration. Plates were then washed 5x and allowed to dry at room temperature overnight. The next day the bottom of the plate was covered with seal tape and scintillant was added. Total counts retained by the filters were quantified with a Top Count instrument.
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 606.4, ALogP 7.7, HBA 4, HBD 3, PSA 91.32, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(-c3ccc(Cl)cc3)cc2)c(-c2ccc(C(=O)NCCC(=O)O)nc2)c1
InChIKey: SUJLRXWMZDHZKT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding Assay: The binding assay was performed by a filtration method in a 384 well format. Membranes at a final protein concentration of 6 μg/well were incubated with 125I-glucagon at 0.3 nM and in the presence of compound for 2 hours at room temperature in a total reaction volume of 40 μL per well. Assay buffer consisted of 50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2 and 0.2% BSA. 30 μL of the reaction was then transferred to PEI treated filter plates and followed by filter aspiration. Plates were then washed 5x and allowed to dry at room temperature overnight. The next day the bottom of the plate was covered with seal tape and scintillant was added. Total counts retained by the filters were quantified with a Top Count instrument.
Measurement: Ki = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 513.98, ALogP 5.83, HBA 4, HBD 3, PSA 108.39, QED 0.27
Compound (SMILES): Cc1cc(-c2ccc(NCc3ccc(Cl)cc3-c3ccc(C(=O)NCCC(=O)O)nc3)cc2)ccc1F
InChIKey: DFXOODAXKVHHBE-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding Assay: The binding assay was performed by a filtration method in a 384 well format. Membranes at a final protein concentration of 6 μg/well were incubated with 125I-glucagon at 0.3 nM and in the presence of compound for 2 hours at room temperature in a total reaction volume of 40 μL per well. Assay buffer consisted of 50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2 and 0.2% BSA. 30 μL of the reaction was then transferred to PEI treated filter plates and followed by filter aspiration. Plates were then washed 5x and allowed to dry at room temperature overnight. The next day the bottom of the plate was covered with seal tape and scintillant was added. Total counts retained by the filters were quantified with a Top Count instrument.
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 517.99, ALogP 6.33, HBA 4, HBD 3, PSA 91.32, QED 0.24
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(C(F)(F)F)cc3Cl)cc2)cn1
InChIKey: AALIRDCKWSMXGL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding Assay: The binding assay was performed by a filtration method in a 384 well format. Membranes at a final protein concentration of 6 μg/well were incubated with 125I-glucagon at 0.3 nM and in the presence of compound for 2 hours at room temperature in a total reaction volume of 40 μL per well. Assay buffer consisted of 50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2 and 0.2% BSA. 30 μL of the reaction was then transferred to PEI treated filter plates and followed by filter aspiration. Plates were then washed 5x and allowed to dry at room temperature overnight. The next day the bottom of the plate was covered with seal tape and scintillant was added. Total counts retained by the filters were quantified with a Top Count instrument.
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 588.41, ALogP 7.56, HBA 4, HBD 3, PSA 91.32, QED 0.19
Compound (SMILES): Cc1cc(Cl)ccc1-c1ccc(NCc2ccc(Cl)cc2-c2ccc(C(=O)NCCC(=O)O)nc2)cc1
InChIKey: SZMFBSGPXMMQQU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding Assay: The binding assay was performed by a filtration method in a 384 well format. Membranes at a final protein concentration of 6 μg/well were incubated with 125I-glucagon at 0.3 nM and in the presence of compound for 2 hours at room temperature in a total reaction volume of 40 μL per well. Assay buffer consisted of 50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2 and 0.2% BSA. 30 μL of the reaction was then transferred to PEI treated filter plates and followed by filter aspiration. Plates were then washed 5x and allowed to dry at room temperature overnight. The next day the bottom of the plate was covered with seal tape and scintillant was added. Total counts retained by the filters were quantified with a Top Count instrument.
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 534.44, ALogP 6.85, HBA 4, HBD 3, PSA 91.32, QED 0.22
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(F)cc3C(F)(F)F)cc2)cn1
InChIKey: FUEVNLAGZPBQBO-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding Assay: The binding assay was performed by a filtration method in a 384 well format. Membranes at a final protein concentration of 6 μg/well were incubated with 125I-glucagon at 0.3 nM and in the presence of compound for 2 hours at room temperature in a total reaction volume of 40 μL per well. Assay buffer consisted of 50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2 and 0.2% BSA. 30 μL of the reaction was then transferred to PEI treated filter plates and followed by filter aspiration. Plates were then washed 5x and allowed to dry at room temperature overnight. The next day the bottom of the plate was covered with seal tape and scintillant was added. Total counts retained by the filters were quantified with a Top Count instrument.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 571.96, ALogP 7.04, HBA 4, HBD 3, PSA 91.32, QED 0.19
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(F)c(Cl)c3)cc2)cn1
InChIKey: IZNOKEFRNZFBOD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding Assay: The binding assay was performed by a filtration method in a 384 well format. Membranes at a final protein concentration of 6 μg/well were incubated with 125I-glucagon at 0.3 nM and in the presence of compound for 2 hours at room temperature in a total reaction volume of 40 μL per well. Assay buffer consisted of 50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2 and 0.2% BSA. 30 μL of the reaction was then transferred to PEI treated filter plates and followed by filter aspiration. Plates were then washed 5x and allowed to dry at room temperature overnight. The next day the bottom of the plate was covered with seal tape and scintillant was added. Total counts retained by the filters were quantified with a Top Count instrument.
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 538.41, ALogP 6.68, HBA 4, HBD 3, PSA 91.32, QED 0.22
Compound (SMILES): Cc1cc(F)ccc1-c1ccc(NCc2ccc(Cl)cc2-c2ccc(C(=O)NCCC(=O)O)nc2)cc1
InChIKey: VTSICEUKDROJAF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding Assay: The binding assay was performed by a filtration method in a 384 well format. Membranes at a final protein concentration of 6 μg/well were incubated with 125I-glucagon at 0.3 nM and in the presence of compound for 2 hours at room temperature in a total reaction volume of 40 μL per well. Assay buffer consisted of 50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2 and 0.2% BSA. 30 μL of the reaction was then transferred to PEI treated filter plates and followed by filter aspiration. Plates were then washed 5x and allowed to dry at room temperature overnight. The next day the bottom of the plate was covered with seal tape and scintillant was added. Total counts retained by the filters were quantified with a Top Count instrument.
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 517.99, ALogP 6.33, HBA 4, HBD 3, PSA 91.32, QED 0.24
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(F)cc3Cl)cc2)cn1
InChIKey: MIWPEUFJKUZLGN-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding Assay: The binding assay was performed by a filtration method in a 384 well format. Membranes at a final protein concentration of 6 μg/well were incubated with 125I-glucagon at 0.3 nM and in the presence of compound for 2 hours at room temperature in a total reaction volume of 40 μL per well. Assay buffer consisted of 50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2 and 0.2% BSA. 30 μL of the reaction was then transferred to PEI treated filter plates and followed by filter aspiration. Plates were then washed 5x and allowed to dry at room temperature overnight. The next day the bottom of the plate was covered with seal tape and scintillant was added. Total counts retained by the filters were quantified with a Top Count instrument.
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 538.41, ALogP 6.68, HBA 4, HBD 3, PSA 91.32, QED 0.22
Compound (SMILES): Cc1cc(Cl)ccc1-c1ccc(NC(=O)c2ccc(Cl)cc2-c2ccc(C(=O)NCCC(=O)O)nc2)cc1
InChIKey: VCKYCUBGUYSPNZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding Assay: The binding assay was performed by a filtration method in a 384 well format. Membranes at a final protein concentration of 6 μg/well were incubated with 125I-glucagon at 0.3 nM and in the presence of compound for 2 hours at room temperature in a total reaction volume of 40 μL per well. Assay buffer consisted of 50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2 and 0.2% BSA. 30 μL of the reaction was then transferred to PEI treated filter plates and followed by filter aspiration. Plates were then washed 5x and allowed to dry at room temperature overnight. The next day the bottom of the plate was covered with seal tape and scintillant was added. Total counts retained by the filters were quantified with a Top Count instrument.
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 548.43, ALogP 6.49, HBA 4, HBD 3, PSA 108.39, QED 0.23
Compound (SMILES): Cc1cc(Cl)ccc1-c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2-c2ccc(C(=O)NCCC(=O)O)nc2)cc1
InChIKey: QISSKZBXYOVUJU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding Assay: The binding assay was performed by a filtration method in a 384 well format. Membranes at a final protein concentration of 6 μg/well were incubated with 125I-glucagon at 0.3 nM and in the presence of compound for 2 hours at room temperature in a total reaction volume of 40 μL per well. Assay buffer consisted of 50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2 and 0.2% BSA. 30 μL of the reaction was then transferred to PEI treated filter plates and followed by filter aspiration. Plates were then washed 5x and allowed to dry at room temperature overnight. The next day the bottom of the plate was covered with seal tape and scintillant was added. Total counts retained by the filters were quantified with a Top Count instrument.
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 581.98, ALogP 6.85, HBA 4, HBD 3, PSA 108.39, QED 0.21
Compound (SMILES): CC(Nc1ccc(-c2ccc(F)cc2)cc1)c1ccc(Cl)cc1-c1ccc(C(=O)NCCC(=O)O)nc1
InChIKey: YEELKKZLRZFITJ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding Assay: The binding assay was performed by a filtration method in a 384 well format. Membranes at a final protein concentration of 6 μg/well were incubated with 125I-glucagon at 0.3 nM and in the presence of compound for 2 hours at room temperature in a total reaction volume of 40 μL per well. Assay buffer consisted of 50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2 and 0.2% BSA. 30 μL of the reaction was then transferred to PEI treated filter plates and followed by filter aspiration. Plates were then washed 5x and allowed to dry at room temperature overnight. The next day the bottom of the plate was covered with seal tape and scintillant was added. Total counts retained by the filters were quantified with a Top Count instrument.
Measurement: Ki = 234.8 nM (pChEMBL 6.630000114440918)
Descriptors: MW 517.99, ALogP 6.59, HBA 4, HBD 3, PSA 91.32, QED 0.23
Compound (SMILES): CC(=O)c1ccc(-c2ccc(NCc3ccc(Cl)cc3-c3ccc(C(=O)NCCC(=O)O)nc3)cc2)cc1
InChIKey: IVIXXBOMPYEHKC-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding Assay: The binding assay was performed by a filtration method in a 384 well format. Membranes at a final protein concentration of 6 μg/well were incubated with 125I-glucagon at 0.3 nM and in the presence of compound for 2 hours at room temperature in a total reaction volume of 40 μL per well. Assay buffer consisted of 50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2 and 0.2% BSA. 30 μL of the reaction was then transferred to PEI treated filter plates and followed by filter aspiration. Plates were then washed 5x and allowed to dry at room temperature overnight. The next day the bottom of the plate was covered with seal tape and scintillant was added. Total counts retained by the filters were quantified with a Top Count instrument.
Measurement: Ki = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 528.01, ALogP 6.09, HBA 5, HBD 3, PSA 108.39, QED 0.22
Compound (SMILES): C=C(C)c1ccc(CNc2ccc(-c3ccc(F)cc3)cc2)c(-c2ccc(C(=O)NCCC(=O)O)nc2)c1
InChIKey: URJGQVILRLRRCS-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding Assay: The binding assay was performed by a filtration method in a 384 well format. Membranes at a final protein concentration of 6 μg/well were incubated with 125I-glucagon at 0.3 nM and in the presence of compound for 2 hours at room temperature in a total reaction volume of 40 μL per well. Assay buffer consisted of 50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2 and 0.2% BSA. 30 μL of the reaction was then transferred to PEI treated filter plates and followed by filter aspiration. Plates were then washed 5x and allowed to dry at room temperature overnight. The next day the bottom of the plate was covered with seal tape and scintillant was added. Total counts retained by the filters were quantified with a Top Count instrument.
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 509.58, ALogP 6.4, HBA 4, HBD 3, PSA 91.32, QED 0.23
Compound (SMILES): CC(C)c1ccc(CNc2ccc(-c3ccc(F)cc3)cc2)c(-c2ccc(C(=O)NCCC(=O)O)nc2)c1
InChIKey: BVLJTJFMGNCIOA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding Assay: The binding assay was performed by a filtration method in a 384 well format. Membranes at a final protein concentration of 6 μg/well were incubated with 125I-glucagon at 0.3 nM and in the presence of compound for 2 hours at room temperature in a total reaction volume of 40 μL per well. Assay buffer consisted of 50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2 and 0.2% BSA. 30 μL of the reaction was then transferred to PEI treated filter plates and followed by filter aspiration. Plates were then washed 5x and allowed to dry at room temperature overnight. The next day the bottom of the plate was covered with seal tape and scintillant was added. Total counts retained by the filters were quantified with a Top Count instrument.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 511.6, ALogP 6.49, HBA 4, HBD 3, PSA 91.32, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(NCc3ccc(Cl)cc3-c3ccc(C(=O)NCCC(=O)O)nc3)cc2Cl)cc1
InChIKey: TUCDJGBCMZNKNF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding Assay: The binding assay was performed by a filtration method in a 384 well format. Membranes at a final protein concentration of 6 μg/well were incubated with 125I-glucagon at 0.3 nM and in the presence of compound for 2 hours at room temperature in a total reaction volume of 40 μL per well. Assay buffer consisted of 50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2 and 0.2% BSA. 30 μL of the reaction was then transferred to PEI treated filter plates and followed by filter aspiration. Plates were then washed 5x and allowed to dry at room temperature overnight. The next day the bottom of the plate was covered with seal tape and scintillant was added. Total counts retained by the filters were quantified with a Top Count instrument.
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 576.52, ALogP 7.84, HBA 4, HBD 3, PSA 91.32, QED 0.19
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)c(Cl)c2)cn1
InChIKey: GZNBYZZOSKBOQA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding Assay: The binding assay was performed by a filtration method in a 384 well format. Membranes at a final protein concentration of 6 μg/well were incubated with 125I-glucagon at 0.3 nM and in the presence of compound for 2 hours at room temperature in a total reaction volume of 40 μL per well. Assay buffer consisted of 50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2 and 0.2% BSA. 30 μL of the reaction was then transferred to PEI treated filter plates and followed by filter aspiration. Plates were then washed 5x and allowed to dry at room temperature overnight. The next day the bottom of the plate was covered with seal tape and scintillant was added. Total counts retained by the filters were quantified with a Top Count instrument.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 622.86, ALogP 8.21, HBA 4, HBD 3, PSA 91.32, QED 0.18
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3cccc(C(F)(F)F)c3)c(Cl)c2)cn1
InChIKey: GQTPFUGJTODNEB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding Assay: The binding assay was performed by a filtration method in a 384 well format. Membranes at a final protein concentration of 6 μg/well were incubated with 125I-glucagon at 0.3 nM and in the presence of compound for 2 hours at room temperature in a total reaction volume of 40 μL per well. Assay buffer consisted of 50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2 and 0.2% BSA. 30 μL of the reaction was then transferred to PEI treated filter plates and followed by filter aspiration. Plates were then washed 5x and allowed to dry at room temperature overnight. The next day the bottom of the plate was covered with seal tape and scintillant was added. Total counts retained by the filters were quantified with a Top Count instrument.
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 588.41, ALogP 7.56, HBA 4, HBD 3, PSA 91.32, QED 0.19
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(F)c(Cl)c3)c(Cl)c2)cn1
InChIKey: OVSFTDOOXINGTE-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding Assay: The binding assay was performed by a filtration method in a 384 well format. Membranes at a final protein concentration of 6 μg/well were incubated with 125I-glucagon at 0.3 nM and in the presence of compound for 2 hours at room temperature in a total reaction volume of 40 μL per well. Assay buffer consisted of 50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2 and 0.2% BSA. 30 μL of the reaction was then transferred to PEI treated filter plates and followed by filter aspiration. Plates were then washed 5x and allowed to dry at room temperature overnight. The next day the bottom of the plate was covered with seal tape and scintillant was added. Total counts retained by the filters were quantified with a Top Count instrument.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 572.85, ALogP 7.33, HBA 4, HBD 3, PSA 91.32, QED 0.2
Compound (SMILES): Cc1ccc(-c2ccc(NCc3ccc(Cl)cc3-c3ccc(C(=O)NCCC(=O)O)nc3)cc2Cl)cc1
InChIKey: IYSDZVYKAKREQY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding Assay: The binding assay was performed by a filtration method in a 384 well format. Membranes at a final protein concentration of 6 μg/well were incubated with 125I-glucagon at 0.3 nM and in the presence of compound for 2 hours at room temperature in a total reaction volume of 40 μL per well. Assay buffer consisted of 50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2 and 0.2% BSA. 30 μL of the reaction was then transferred to PEI treated filter plates and followed by filter aspiration. Plates were then washed 5x and allowed to dry at room temperature overnight. The next day the bottom of the plate was covered with seal tape and scintillant was added. Total counts retained by the filters were quantified with a Top Count instrument.
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 534.44, ALogP 6.85, HBA 4, HBD 3, PSA 91.32, QED 0.22
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(-c2cc(-c3ccccc3)ccc2CNc2ccc(-c3ccc(Cl)cc3Cl)cc2)cn1
InChIKey: BXMNNNWWYHFDLI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding Assay: The binding assay was performed by a filtration method in a 384 well format. Membranes at a final protein concentration of 6 μg/well were incubated with 125I-glucagon at 0.3 nM and in the presence of compound for 2 hours at room temperature in a total reaction volume of 40 μL per well. Assay buffer consisted of 50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2 and 0.2% BSA. 30 μL of the reaction was then transferred to PEI treated filter plates and followed by filter aspiration. Plates were then washed 5x and allowed to dry at room temperature overnight. The next day the bottom of the plate was covered with seal tape and scintillant was added. Total counts retained by the filters were quantified with a Top Count instrument.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 596.51, ALogP 8.21, HBA 4, HBD 3, PSA 91.32, QED 0.15
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(-c2cc(C3=CCCCC3)ccc2CNc2ccc(-c3ccc(F)cc3)cc2)cn1
InChIKey: ZBGUZLNWMIQAEZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding Assay: The binding assay was performed by a filtration method in a 384 well format. Membranes at a final protein concentration of 6 μg/well were incubated with 125I-glucagon at 0.3 nM and in the presence of compound for 2 hours at room temperature in a total reaction volume of 40 μL per well. Assay buffer consisted of 50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2 and 0.2% BSA. 30 μL of the reaction was then transferred to PEI treated filter plates and followed by filter aspiration. Plates were then washed 5x and allowed to dry at room temperature overnight. The next day the bottom of the plate was covered with seal tape and scintillant was added. Total counts retained by the filters were quantified with a Top Count instrument.
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 549.65, ALogP 7.33, HBA 4, HBD 3, PSA 91.32, QED 0.19
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(-c2cc(C3CCCCC3)ccc2CNc2ccc(-c3ccc(F)cc3)cc2)cn1
InChIKey: MFBMLBIWKOKQBG-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding Assay: The binding assay was performed by a filtration method in a 384 well format. Membranes at a final protein concentration of 6 μg/well were incubated with 125I-glucagon at 0.3 nM and in the presence of compound for 2 hours at room temperature in a total reaction volume of 40 μL per well. Assay buffer consisted of 50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2 and 0.2% BSA. 30 μL of the reaction was then transferred to PEI treated filter plates and followed by filter aspiration. Plates were then washed 5x and allowed to dry at room temperature overnight. The next day the bottom of the plate was covered with seal tape and scintillant was added. Total counts retained by the filters were quantified with a Top Count instrument.
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 551.66, ALogP 7.42, HBA 4, HBD 3, PSA 91.32, QED 0.19
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(-c2cc(C3=CCCCC3)ccc2CNc2ccc(-c3ccc(Cl)cc3Cl)cc2)cn1
InChIKey: BPWXCNBTKOIBLL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding Assay: The binding assay was performed by a filtration method in a 384 well format. Membranes at a final protein concentration of 6 μg/well were incubated with 125I-glucagon at 0.3 nM and in the presence of compound for 2 hours at room temperature in a total reaction volume of 40 μL per well. Assay buffer consisted of 50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2 and 0.2% BSA. 30 μL of the reaction was then transferred to PEI treated filter plates and followed by filter aspiration. Plates were then washed 5x and allowed to dry at room temperature overnight. The next day the bottom of the plate was covered with seal tape and scintillant was added. Total counts retained by the filters were quantified with a Top Count instrument.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 600.55, ALogP 8.5, HBA 4, HBD 3, PSA 91.32, QED 0.17
Compound (SMILES): C[C@H](O)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1)C(C)(C)C
InChIKey: XEGREMXEJOEPFK-IPFHOXPHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In Vitro Assay: This example provides a representative in vitro assay for determining KSP activity in vitro. Purified microtubules obtained from bovine brain were purchased from Cytoskeleton Inc. (Denver, Colo., USA). The motor domain of human KSP (Eg 5, KNSL1) was cloned, expressed, and purified to greater than 95% homogeneity. Biomol Green was purchased from Affinity Research Products Ltd. (Matford Court, Exeter, Devon, United Kingdom). Microtubules and KSP motor protein (i.e., the KSP motor domain) were diluted in assay buffer (20 mM Tris-HCl (pH 7.5), 1 mM MgCl2, 10 mM DTT and 0.25 mg/mL BSA) to a final concentration of 35 μg/mL microtubules and 45 nM KSP. The microtubule/KSP mixture was then pre-incubated at 37 C. for 10 min to promote the binding of KSP to microtubules.
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 545.67, ALogP 5.53, HBA 5, HBD 2, PSA 65.46, QED 0.39
Compound (SMILES): CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1)N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@@H]1CCCO1
InChIKey: DLZSFWQZJYELDJ-QIBSBUDHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In Vitro Assay: This example provides a representative in vitro assay for determining KSP activity in vitro. Purified microtubules obtained from bovine brain were purchased from Cytoskeleton Inc. (Denver, Colo., USA). The motor domain of human KSP (Eg 5, KNSL1) was cloned, expressed, and purified to greater than 95% homogeneity. Biomol Green was purchased from Affinity Research Products Ltd. (Matford Court, Exeter, Devon, United Kingdom). Microtubules and KSP motor protein (i.e., the KSP motor domain) were diluted in assay buffer (20 mM Tris-HCl (pH 7.5), 1 mM MgCl2, 10 mM DTT and 0.25 mg/mL BSA) to a final concentration of 35 μg/mL microtubules and 45 nM KSP. The microtubule/KSP mixture was then pre-incubated at 37 C. for 10 min to promote the binding of KSP to microtubules.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 571.71, ALogP 6.33, HBA 5, HBD 1, PSA 54.46, QED 0.34
Compound (SMILES): C[C@H](O)C(=O)N(CC[C@H](N)CF)[C@@H](c1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1)C(C)(C)C
InChIKey: NRLJADWXSYTZGP-SZUKKWSHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In Vitro Assay: This example provides a representative in vitro assay for determining KSP activity in vitro. Purified microtubules obtained from bovine brain were purchased from Cytoskeleton Inc. (Denver, Colo., USA). The motor domain of human KSP (Eg 5, KNSL1) was cloned, expressed, and purified to greater than 95% homogeneity. Biomol Green was purchased from Affinity Research Products Ltd. (Matford Court, Exeter, Devon, United Kingdom). Microtubules and KSP motor protein (i.e., the KSP motor domain) were diluted in assay buffer (20 mM Tris-HCl (pH 7.5), 1 mM MgCl2, 10 mM DTT and 0.25 mg/mL BSA) to a final concentration of 35 μg/mL microtubules and 45 nM KSP. The microtubule/KSP mixture was then pre-incubated at 37 C. for 10 min to promote the binding of KSP to microtubules.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 533.66, ALogP 5.66, HBA 5, HBD 2, PSA 79.45, QED 0.35
Compound (SMILES): C[C@H](O)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)oc1Cc1ccccc1)C(C)(C)C
InChIKey: PBKOVUPJUCCOOS-IPFHOXPHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In Vitro Assay: This example provides a representative in vitro assay for determining KSP activity in vitro. Purified microtubules obtained from bovine brain were purchased from Cytoskeleton Inc. (Denver, Colo., USA). The motor domain of human KSP (Eg 5, KNSL1) was cloned, expressed, and purified to greater than 95% homogeneity. Biomol Green was purchased from Affinity Research Products Ltd. (Matford Court, Exeter, Devon, United Kingdom). Microtubules and KSP motor protein (i.e., the KSP motor domain) were diluted in assay buffer (20 mM Tris-HCl (pH 7.5), 1 mM MgCl2, 10 mM DTT and 0.25 mg/mL BSA) to a final concentration of 35 μg/mL microtubules and 45 nM KSP. The microtubule/KSP mixture was then pre-incubated at 37 C. for 10 min to promote the binding of KSP to microtubules.
Measurement: IC50 = 7.18 nM (pChEMBL 8.140000343322754)
Descriptors: MW 529.6, ALogP 5.06, HBA 5, HBD 2, PSA 78.6, QED 0.43
Compound (SMILES): C[C@H](O)C(=O)N(CC[C@H](N)CF)[C@@H](c1nc(-c2cc(F)ccc2F)oc1Cc1ccccc1)C(C)(C)C
InChIKey: QBRBRGZPDHLDGV-SZUKKWSHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In Vitro Assay: This example provides a representative in vitro assay for determining KSP activity in vitro. Purified microtubules obtained from bovine brain were purchased from Cytoskeleton Inc. (Denver, Colo., USA). The motor domain of human KSP (Eg 5, KNSL1) was cloned, expressed, and purified to greater than 95% homogeneity. Biomol Green was purchased from Affinity Research Products Ltd. (Matford Court, Exeter, Devon, United Kingdom). Microtubules and KSP motor protein (i.e., the KSP motor domain) were diluted in assay buffer (20 mM Tris-HCl (pH 7.5), 1 mM MgCl2, 10 mM DTT and 0.25 mg/mL BSA) to a final concentration of 35 μg/mL microtubules and 45 nM KSP. The microtubule/KSP mixture was then pre-incubated at 37 C. for 10 min to promote the binding of KSP to microtubules.
Measurement: IC50 = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 517.59, ALogP 5.19, HBA 5, HBD 2, PSA 92.59, QED 0.39