lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1S(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: IYOCVWKMKBXMFB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 527.09, ALogP 5.01, HBA 5, HBD 2, PSA 76.66, QED 0.38
Compound (SMILES): COc1cccc(S(=O)(=O)NCCOc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)c1
InChIKey: WFJSSASOIKUMFW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 527.09, ALogP 5.01, HBA 5, HBD 2, PSA 76.66, QED 0.38
Compound (SMILES): O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccc(-c2ccon2)s1
InChIKey: GPDOJVVKIPKXNK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 570.14, ALogP 5.72, HBA 7, HBD 2, PSA 93.46, QED 0.25
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: MVMMZSMJVBRYGU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 522.07, ALogP 4.88, HBA 5, HBD 2, PSA 91.22, QED 0.41
Compound (SMILES): N#Cc1ccc(S(=O)(=O)NCCOc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)cc1
InChIKey: KTZSLGVKRZKGBW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 522.07, ALogP 4.88, HBA 5, HBD 2, PSA 91.22, QED 0.41
Compound (SMILES): O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccccc1Cl
InChIKey: KLGCZAQETFTCQS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 531.51, ALogP 5.66, HBA 4, HBD 2, PSA 67.43, QED 0.37
Compound (SMILES): O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1cccc(Cl)c1
InChIKey: WALPPLJUPQTGIH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 531.51, ALogP 5.66, HBA 4, HBD 2, PSA 67.43, QED 0.37
Compound (SMILES): O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccc(Cl)cc1
InChIKey: SNSSOOWZWMKUDH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 531.51, ALogP 5.66, HBA 4, HBD 2, PSA 67.43, QED 0.37
Compound (SMILES): O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)C1CC1
InChIKey: JIUABEOFJIHJDM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 461.03, ALogP 4.11, HBA 4, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccc(Cl)nc1
InChIKey: CDKYEKSHRQNZBA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 532.49, ALogP 5.05, HBA 5, HBD 2, PSA 80.32, QED 0.31
Compound (SMILES): O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1cccc2cccnc12
InChIKey: VETJCMJGXSPEPZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 548.11, ALogP 5.55, HBA 5, HBD 2, PSA 80.32, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)NCCOc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)cc1
InChIKey: SMILIPGPZKNDRB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 527.09, ALogP 5.01, HBA 5, HBD 2, PSA 76.66, QED 0.38
Compound (SMILES): O=S(=O)(Cc1ccccc1)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: MNDVVOOCQYLZKF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 511.09, ALogP 5.15, HBA 4, HBD 2, PSA 67.43, QED 0.39
Compound (SMILES): CC(C)S(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: MLTQMZHLSBOWRK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Glycine Uptake Assay: [3H]-Glycine uptake into recombinant CHO cells expressing human GlyT1: Human GlyT1c expressing recombinant hGlyT1c_5_CHO cells were plated at 20,000 cells per well in 96 well Cytostar-T scintillation microplates (Amersham Biosciences) and cultured to sub-confluency for 24 h. For glycine uptake assays the culture medium was aspirated and the cells were washed once with 100 ul HBSS (Gibco BRL, #14025-050) with 5 mM L-Alanine (Merck #1007). 80 ul HBSS buffer were added, followed by 10 ul inhibitor or vehicle (10% DMSO) and 10 ul [3H]-glycine (TRK71, Amersham Biosciences) to a final concentration of 200 nM for initiation of glycine uptake. The plates were placed in a Wallac Microbeta (PerkinElmer) and continuously counted by solid phase scintillation spectrometry during up to 3 hours. Nonspecific uptake was determined in the presence of 10 uM Org2 4598. IC50 calculations were made by four-parametric logistic nonlinear regressi on analysis (GraphPad Prism).
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 463.04, ALogP 4.36, HBA 4, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CC(F)(F)C2)NCC3)cn1
InChIKey: JIBSGMNEMKZSAA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 537.03, ALogP 3.98, HBA 6, HBD 2, PSA 85.25, QED 0.43
Compound (SMILES): O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)C1CCCNC1
InChIKey: ODFQJLPCXCOLLD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 504.1, ALogP 3.7, HBA 5, HBD 3, PSA 79.46, QED 0.48
Compound (SMILES): O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccccc1
InChIKey: GZTMLUPAAIMQIT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 497.06, ALogP 5.01, HBA 4, HBD 2, PSA 67.43, QED 0.43
Compound (SMILES): CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(F)cc3)CCC1)NCC2
InChIKey: GLTAZTRYJJNQNH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 446.59, ALogP 3.84, HBA 4, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): NC(=O)Nc1cc(-c2ccnn2-c2ccc(Cl)cc2)ccn1
InChIKey: GBLSJZNOCXSAEW-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD expressed in HEK293T cells assessed as inhibition of aldosterone-induced transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 313.75, ALogP 3.08, HBA 4, HBD 2, PSA 85.83, QED 0.78
Compound (SMILES): Cc1ccc(CCc2ccnc(NC(N)=O)c2)cc1
InChIKey: ZYQAKTAYDKFIMU-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD expressed in HEK293T cells assessed as inhibition of aldosterone-induced transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 255.32, ALogP 2.67, HBA 2, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): NC(=O)Nc1cc(CC(c2ccccc2)c2ccccc2)ccn1
InChIKey: MTJXSISNDQBYJC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD expressed in HEK293T cells assessed as inhibition of aldosterone-induced transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 317.39, ALogP 3.95, HBA 2, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): Cc1ccccc1C(C)Cc1ccnc(NC(N)=O)c1
InChIKey: CHNYTXPEPXGRKB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD expressed in HEK293T cells assessed as inhibition of aldosterone-induced transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 269.35, ALogP 3.23, HBA 2, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): Cc1cc(F)ccc1CCc1ccnc(NC(N)=O)c1
InChIKey: CXKHFDPOIKOCQS-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD expressed in HEK293T cells assessed as inhibition of aldosterone-induced transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 273.31, ALogP 2.8, HBA 2, HBD 2, PSA 68.01, QED 0.9
Compound (SMILES): CC1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)OCCO1
InChIKey: VIWFELRUSGWYMK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-FMS auto-phosphorylation (unknown origin) preincubated with enzyme followed by ATP addition measured after 45 mins by PTK green tracer based fluorescence polarization assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 378.43, ALogP 3.71, HBA 5, HBD 2, PSA 100.03, QED 0.84
Compound (SMILES): CC1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)OCCCO1
InChIKey: VAJNHEUOIQZVIF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-FMS auto-phosphorylation (unknown origin) preincubated with enzyme followed by ATP addition measured after 45 mins by PTK green tracer based fluorescence polarization assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 392.46, ALogP 4.1, HBA 5, HBD 2, PSA 100.03, QED 0.82
Compound (SMILES): O=C1N(c2ccc(OC(F)(F)F)cc2)CC[C@@]12CC[C@@H](O)[C@H](OCC(F)(F)F)C2
InChIKey: PPWLUVUZMIXMJC-IIAWOOMASA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, Mo.) as a substrate. Typically, 1.5 mM 2,3-dimercapto-1-propanol tributyrate (DMPT) in 100 mM MOPS, pH 7.2, 0.2 mg/ml fatty acid-free BSA was prepared by sonication at 4° C. to homogenous suspension. Test compounds (2 mM stock in DMSO) were diluted 3 fold in series in DMSO. Compound solutions were diluted 24 fold in 1.5 mM DMPT containing solution and 18 ul per well was added to 384-well microplates (Corning Costar). Twelve microliters per well of human HSL (15 ug/ml) was added and the reaction mixture was incubated at 37° C. for 20 minutes. Six microliters of 12 mM dithio-bis-(2-nitrobenzoic acid) (DTNB) in DMSO plus 1.2% SDS and 0.6% Triton X-100 were added and the mixture was incubated at room temperature for 15 minutes. Product production was monitored by reading absorbance at 405 nm on an Envision Reader.
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.34, ALogP 3.8, HBA 4, HBD 1, PSA 59, QED 0.74
Compound (SMILES): CCc1[nH]c(=O)c(Cc2ccc3oc4ccccc4c3c2)c2cc(OC)c(OC)cc12
InChIKey: UWMFXMIHNIGVKF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Phosphodiesterase Assay: The PDE assay is based on the homogenous time-resolved fluorescence resonance energy transfer (TR-FRET) technology (LANCE® from Perkin Elmer). This competition based assay is formatted using a cAMP specific antibody labeled with the dye, Alexa Fluor® 647, biotin-cAMP and streptavidin labeled with Europium (Eu-SA). As the complex of Eu-SA/biotin-cAMP/Alexa Fluor 647 labeled antibody is formed, an increase in signal is generated. When there is PDE activity, resulting in the degradation of the cyclic nucleotide, the complex is not formed and a decrease in signal is observed. The phosphodiesterase assay was developed using the LANCE® cAMP kit (PerkinElmer). The assay buffer contained HBSS with 5 mM HEPES, 0.1% BSA, and 1.5 mM MgCl2, pH 7.4. PDE10A (BPS Bioscience) was used at 200 pg/well (with a specific activity of 3200 μmole/min/μg with assay conditions: 10 mM Tris-HCl, pH7.4, 10 mM MgCl2, 1 mM MnCl2, 200 μM cAMP, 2.5 kU 5′ nucleotidase, 37° C., 20 min). The Biotin-cAMP tracer, supplied in 10 mmol/L Tris-HCl buffered (pH 8.0) salt solution with 1 mmol/L ethylenediaminetetraacetic acid (EDTA), 0.1% bovine serum albumin (BSA), and 0.05% sodium azide, is used at a dilution of 1/375. The assay detection mixture contained the LANCE Eu-W8044 labeled streptavidin 1/2250 (supplied in 50 mmol/L Tris-HCl buffered (pH 7.8) salt solution with 0.9% sodium chloride (NaCl), 0.1% BSA, and 0.05% sodium azide) and the Alexa Fluor® 647-anti cAMP antibody 1/200 (supplied in 50 mmol/L Tris-HCl buffered (pH 7.8) salt solution with 0.9% NaCl, 0.1% BSA, and 0.05% sodium azide). Chemical compounds were dissolved in DMSO (final concentration 2% (v/v)). In a 384-well plate, 2 μL inhibitor and 3 μL PDE were added to the well, followed by the addition of 5 μl substrate biotinylated cAMP (1:5). After 60 min incubation at room temperature, 10 μL of assay detection mixture was added to the assay plate. After 1 h at room temperature, the signal was measured on EnVision¿ (Perkin Elmer).
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 413.47, ALogP 5.6, HBA 4, HBD 1, PSA 64.46, QED 0.41
Compound (SMILES): CCc1[nH]c(=O)c(Cc2cnc3cc(OC)ccc3c2)c2cc(OC)c(OC)cc12
InChIKey: YNHQXCDMFQRWLP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Homogenous Time-Resolved Fluorescence Resonance Energy Transfer Assay: The PDE assay is based on the homogenous time-resolved fluorescence resonance energy transfer (TR-FRET) technology (LANCE from Perkin Elmer). This competition based assay is formatted using a cAMP specific antibody labeled with the dye, Alexa Fluor 647, biotin-cAMP and streptavidin labeled with Europium (Eu-SA). As the complex of Eu-SA/biotin-cAMP/Alexa Fluor 647 labeled antibody is formed, an increase in signal is generated. When there is PDE activity, resulting in the degradation of the cyclic nucleotide, the complex is not formed and a decrease in signal is observed. The phosphodiesterase assay was developed using the LANCE cAMP kit (PerkinElmer). The assay buffer contained HBSS with 5 mM HEPES, 0.1% BSA, and 1.5 mM MgCl2, pH 7.4. PDE10A (BPS Bioscience) was used at 200 pg/well (with a specific activity of 3200 pmole/min/ug with assay conditions: 10 mM Tris-HCl, pH7.4, 10 mM MgCl2, 1 mM MnCl2, 200 uM cAMP, 2.5 kU 5'nucleotidase, 37 C, 20 min).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 404.47, ALogP 4.26, HBA 5, HBD 1, PSA 73.44, QED 0.52
Compound (SMILES): CCCc1[nH]c(=O)c(Cc2cc3cc(OC)ccc3nc2NCC)c2cc(OC)c(OC)cc12
InChIKey: BTVHMQIGTGARHO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Homogenous Time-Resolved Fluorescence Resonance Energy Transfer Assay: The PDE assay is based on the homogenous time-resolved fluorescence resonance energy transfer (TR-FRET) technology (LANCE from Perkin Elmer). This competition based assay is formatted using a cAMP specific antibody labeled with the dye, Alexa Fluor 647, biotin-cAMP and streptavidin labeled with Europium (Eu-SA). As the complex of Eu-SA/biotin-cAMP/Alexa Fluor 647 labeled antibody is formed, an increase in signal is generated. When there is PDE activity, resulting in the degradation of the cyclic nucleotide, the complex is not formed and a decrease in signal is observed. The phosphodiesterase assay was developed using the LANCE cAMP kit (PerkinElmer). The assay buffer contained HBSS with 5 mM HEPES, 0.1% BSA, and 1.5 mM MgCl2, pH 7.4. PDE10A (BPS Bioscience) was used at 200 pg/well (with a specific activity of 3200 pmole/min/ug with assay conditions: 10 mM Tris-HCl, pH7.4, 10 mM MgCl2, 1 mM MnCl2, 200 uM cAMP, 2.5 kU 5'nucleotidase, 37 C, 20 min).
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 461.56, ALogP 5.08, HBA 6, HBD 2, PSA 85.47, QED 0.36
Compound (SMILES): COc1ccc2nc(NCC(F)(F)F)c(Cc3c(=O)[nH]c(C(C)C)c4cc(OC)c(OC)cc34)cc2c1
InChIKey: PUECNZWNMCIENI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Phosphodiesterase Assay: The PDE assay is based on the homogenous time-resolved fluorescence resonance energy transfer (TR-FRET) technology (LANCE® from Perkin Elmer). This competition based assay is formatted using a cAMP specific antibody labeled with the dye, Alexa Fluor® 647, biotin-cAMP and streptavidin labeled with Europium (Eu-SA). As the complex of Eu-SA/biotin-cAMP/Alexa Fluor 647 labeled antibody is formed, an increase in signal is generated. When there is PDE activity, resulting in the degradation of the cyclic nucleotide, the complex is not formed and a decrease in signal is observed. The phosphodiesterase assay was developed using the LANCE® cAMP kit (PerkinElmer). The assay buffer contained HBSS with 5 mM HEPES, 0.1% BSA, and 1.5 mM MgCl2, pH 7.4. PDE10A (BPS Bioscience) was used at 200 pg/well (with a specific activity of 3200 μmole/min/μg with assay conditions: 10 mM Tris-HCl, pH7.4, 10 mM MgCl2, 1 mM MnCl2, 200 μM cAMP, 2.5 kU 5′ nucleotidase, 37° C., 20 min). The Biotin-cAMP tracer, supplied in 10 mmol/L Tris-HCl buffered (pH 8.0) salt solution with 1 mmol/L ethylenediaminetetraacetic acid (EDTA), 0.1% bovine serum albumin (BSA), and 0.05% sodium azide, is used at a dilution of 1/375. The assay detection mixture contained the LANCE Eu-W8044 labeled streptavidin 1/2250 (supplied in 50 mmol/L Tris-HCl buffered (pH 7.8) salt solution with 0.9% sodium chloride (NaCl), 0.1% BSA, and 0.05% sodium azide) and the Alexa Fluor® 647-anti cAMP antibody 1/200 (supplied in 50 mmol/L Tris-HCl buffered (pH 7.8) salt solution with 0.9% NaCl, 0.1% BSA, and 0.05% sodium azide). Chemical compounds were dissolved in DMSO (final concentration 2% (v/v)). In a 384-well plate, 2 μL inhibitor and 3 μL PDE were added to the well, followed by the addition of 5 μl substrate biotinylated cAMP (1:5). After 60 min incubation at room temperature, 10 μL of assay detection mixture was added to the assay plate. After 1 h at room temperature, the signal was measured on EnVision¿ (Perkin Elmer).
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 515.53, ALogP 5.79, HBA 6, HBD 2, PSA 85.47, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCCCC3)cc2)c2ccccc2n1
InChIKey: XYPVMSYCSIAWKF-DEOSSOPVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Enzymatic Assay: The products are solubilized in DMSO at a concentration of 10 mM. A serial 3-fold dilution over 10 points is carried out so as to have a concentration range of from 10 uM to 0.5 nM final concentration. The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19,155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 uM. The reaction is carried out in a final volume of 10 ul (4 ul inhibitor, 4 ul substrate, 2 ul enzyme) in a low volume 384-well plate (Corning reference: 3676).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.61, ALogP 2.76, HBA 7, HBD 3, PSA 120.86, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCOCC3)cc2)c2ccccc2n1
InChIKey: KHOXRRQYROMPSZ-QHCPKHFHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Enzymatic Assay: The products are solubilized in DMSO at a concentration of 10 mM. A serial 3-fold dilution over 10 points is carried out so as to have a concentration range of from 10 uM to 0.5 nM final concentration. The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19,155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 uM. The reaction is carried out in a final volume of 10 ul (4 ul inhibitor, 4 ul substrate, 2 ul enzyme) in a low volume 384-well plate (Corning reference: 3676).
Measurement: IC50 = 3034 nM (pChEMBL 5.519999980926514)
Descriptors: MW 500.58, ALogP 1.61, HBA 8, HBD 3, PSA 130.09, QED 0.3
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncccc2-c2ncnc3[nH]cnc23)cn1
InChIKey: QLTMAUQZTRMJSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 = 1686 nM (pChEMBL 5.769999980926514)
Descriptors: MW 346.35, ALogP 2.51, HBA 7, HBD 3, PSA 121.37, QED 0.52
Compound (SMILES): Nc1ccc(Nc2ncccc2-c2ncnc3[nH]cnc23)cn1
InChIKey: DSZXUORBTVWMLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 = 17548 nM (pChEMBL 4.760000228881836)
Descriptors: MW 304.32, ALogP 2.14, HBA 7, HBD 3, PSA 118.29, QED 0.53
Compound (SMILES): c1cnc(Nc2cccc3[nH]ccc23)c(-c2ncnc3[nH]cnc23)c1
InChIKey: BIDVYSNCFCJUNQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.35, ALogP 3.64, HBA 5, HBD 3, PSA 95.17, QED 0.47
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cccc(O)c2)n1
InChIKey: MBXZJWKXDYOBEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 470.56, ALogP 1.35, HBA 10, HBD 3, PSA 150.46, QED 0.48
Compound (SMILES): Cc1cnc(Nc2cccnc2)c(-c2nc(C)nc(N)n2)c1
InChIKey: PIKPJBNKQLHAHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.33, ALogP 2.27, HBA 7, HBD 2, PSA 102.5, QED 0.76
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2ncnc(C)n2)cn1
InChIKey: AIBJRVXMBPRMLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.56, ALogP 1.47, HBA 10, HBD 1, PSA 126.33, QED 0.54
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cccc3[nH]ncc23)n1
InChIKey: UMBOQONXHZTOBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.59, ALogP 1.52, HBA 10, HBD 3, PSA 158.91, QED 0.36
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cncnc2)n1
InChIKey: CHTITNVWKXULAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.54, ALogP 0.44, HBA 11, HBD 2, PSA 156.01, QED 0.53
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc3ncoc3c2)n1
InChIKey: DPHCJRIWVMACGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.57, ALogP 1.79, HBA 11, HBD 2, PSA 156.26, QED 0.4
Compound (SMILES): Cc1cnc(Nc2cccc3[nH]ccc23)c(-c2nc(C)nc(N)n2)c1
InChIKey: MDHVWFCNNDFSSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 = 6992 nM (pChEMBL 5.159999847412109)
Descriptors: MW 331.38, ALogP 3.36, HBA 6, HBD 3, PSA 105.4, QED 0.53