lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(S(=O)(=O)NCCOc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)C1
InChIKey: JNHNPCGNAQZXRG-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 624.2, ALogP 5.36, HBA 6, HBD 2, PSA 96.97, QED 0.3
Compound (SMILES): CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)N(C(C)=O)CC2
InChIKey: XLPINEONYJRWKH-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 505.08, ALogP 4.62, HBA 4, HBD 1, PSA 75.71, QED 0.51
Compound (SMILES): O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccc(Oc2ccccc2)nc1
InChIKey: RFZLDEVIOGAXDV-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 590.15, ALogP 6.19, HBA 6, HBD 2, PSA 89.55, QED 0.21
Compound (SMILES): CCCS(=O)(=O)N(CCN)CCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: RTZMOJNFHOLHID-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 506.11, ALogP 4.03, HBA 5, HBD 2, PSA 84.66, QED 0.48
Compound (SMILES): CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)NCC2
InChIKey: KQSLWPJABCHYCB-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 549.52, ALogP 4.82, HBA 5, HBD 3, PSA 87.66, QED 0.32
Compound (SMILES): O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)C1CCN(Cc2ccccc2)CC1
InChIKey: MPWIOTFPHONUMI-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 594.22, ALogP 5.61, HBA 5, HBD 2, PSA 70.67, QED 0.3
Compound (SMILES): CNCCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: NWKFACUOXCQDLQ-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 492.09, ALogP 3.56, HBA 5, HBD 3, PSA 79.46, QED 0.42
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: MBXJWZGUDVXJCA-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 594.13, ALogP 4.24, HBA 6, HBD 2, PSA 104.81, QED 0.27
Compound (SMILES): CC(=O)N1CC(S(=O)(=O)NCCOc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)C1
InChIKey: NPBHNODLATYLSX-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 518.08, ALogP 3.18, HBA 5, HBD 2, PSA 87.74, QED 0.53
Compound (SMILES): CN(C)CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: DIKJJDYLJPVLBA-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 506.11, ALogP 3.9, HBA 5, HBD 2, PSA 70.67, QED 0.45
Compound (SMILES): CCCN1CCN(S(=O)(=O)NCCOc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1
InChIKey: SPBHLSMFXORRCQ-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 547.17, ALogP 3.89, HBA 5, HBD 2, PSA 73.91, QED 0.44
Compound (SMILES): NCCCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: NMQVGLYVUIRMSR-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 492.09, ALogP 3.69, HBA 5, HBD 3, PSA 93.45, QED 0.42
Compound (SMILES): CN1CCOc2cc(S(=O)(=O)NCCOc3ccc4c(c3)C(C3(c5ccc(Cl)cc5)CCC3)NCC4)cnc21
InChIKey: GQGONHQYUORUFQ-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 569.13, ALogP 4.23, HBA 7, HBD 2, PSA 92.79, QED 0.39
Compound (SMILES): CCCNCCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: KFLPSIMSFHENAV-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 520.14, ALogP 4.34, HBA 5, HBD 3, PSA 79.46, QED 0.34
Compound (SMILES): CCNCCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: OPQOHHWHGHUXEY-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 506.11, ALogP 3.95, HBA 5, HBD 3, PSA 79.46, QED 0.38
Compound (SMILES): CC(=O)Nc1ncc(S(=O)(=O)NCCOc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)s1
InChIKey: LPALIJFBYNQMSH-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 561.13, ALogP 4.42, HBA 7, HBD 3, PSA 109.42, QED 0.33
Compound (SMILES): O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccc(N2CCOCC2)nc1
InChIKey: IMAMDSWDHGQWLD-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 583.15, ALogP 4.24, HBA 7, HBD 2, PSA 92.79, QED 0.36
Compound (SMILES): O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)C1CCNCC1
InChIKey: QAWQGDMSHQFWNF-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 504.1, ALogP 3.7, HBA 5, HBD 3, PSA 79.46, QED 0.48
Compound (SMILES): NC(=O)Nc1ccc(S(=O)(=O)NCCOc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)cc1
InChIKey: ZBVVYSUCLROUIR-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 555.1, ALogP 4.5, HBA 5, HBD 4, PSA 122.55, QED 0.29
Compound (SMILES): CCN(CC)CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: JJKBINGTQKJVAP-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 534.17, ALogP 4.68, HBA 5, HBD 2, PSA 70.67, QED 0.37
Compound (SMILES): CC(C)NCCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: QNJDZYLFPXJGRH-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 520.14, ALogP 4.34, HBA 5, HBD 3, PSA 79.46, QED 0.36
Compound (SMILES): Cc1oncc1S(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: IQEIIVJUSIRXBY-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 502.04, ALogP 4.3, HBA 6, HBD 2, PSA 93.46, QED 0.45
Compound (SMILES): O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ncn[nH]1
InChIKey: LZVMIXLKUFZXIB-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 488.01, ALogP 3.12, HBA 6, HBD 3, PSA 109, QED 0.42
Compound (SMILES): O=S(=O)(CCCN1CCCCC1)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: BYGFMUZDSHTZFM-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 546.18, ALogP 4.82, HBA 5, HBD 2, PSA 70.67, QED 0.4
Compound (SMILES): O=S(=O)(CCCN1CCOCC1)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: JHWWYSZPNIMACL-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 548.15, ALogP 3.67, HBA 6, HBD 2, PSA 79.9, QED 0.42
Compound (SMILES): CCNC(=O)NCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: QLFAJOGCCYGPSO-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 535.11, ALogP 3.27, HBA 5, HBD 4, PSA 108.56, QED 0.33
Compound (SMILES): Nc1n[nH]c(S(=O)(=O)NCCOc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)n1
InChIKey: YDMSLYDNNSQKRL-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 503.03, ALogP 2.71, HBA 7, HBD 4, PSA 135.02, QED 0.35
Compound (SMILES): O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccc2ccccc2c1
InChIKey: QVCXNSZTYPKKBM-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 547.12, ALogP 6.16, HBA 4, HBD 2, PSA 67.43, QED 0.26
Compound (SMILES): Cc1ccnc(-n2[nH]cc(-n3ccnn3)c2=O)c1
InChIKey: OCFRILXPXYIVOK-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition Assay: Hydroxylated HIF bonds specifically to the von Hippel-Lindau protein-elongin B-elongin C complex (VBC complex). This interaction occurs only if HIF is hydroxylated on a conserved prolyl radical. It is the basis for the biochemical determination of HIF prolyl hydroxylase activity. The test is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 242.24, ALogP 0.45, HBA 6, HBD 1, PSA 81.39, QED 0.71
Compound (SMILES): O=c1c(-n2ccnc2)c[nH]n1-c1cc(N2CCCCC2)ncn1
InChIKey: UECBGPSHIWJXPJ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition Assay: Hydroxylated HIF bonds specifically to the von Hippel-Lindau protein-elongin B-elongin C complex (VBC complex). This interaction occurs only if HIF is hydroxylated on a conserved prolyl radical. It is the basis for the biochemical determination of HIF prolyl hydroxylase activity. The test is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 311.35, ALogP 1.13, HBA 7, HBD 1, PSA 84.63, QED 0.78
Compound (SMILES): O=c1c(-n2cnc(C(F)(F)F)c2)c[nH]n1-c1ccc(CO)cn1
InChIKey: HMZQDVXZMGUJBE-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition Assay: Hydroxylated HIF bonds specifically to the von Hippel-Lindau protein-elongin B-elongin C complex (VBC complex). This interaction occurs only if HIF is hydroxylated on a conserved prolyl radical. It is the basis for the biochemical determination of HIF prolyl hydroxylase activity. The test is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 325.25, ALogP 1.26, HBA 6, HBD 2, PSA 88.73, QED 0.76
Compound (SMILES): O=c1c(-n2ccnn2)c[nH]n1-c1cc(C2CC2)ncn1
InChIKey: OFCRVHFAFKTUNE-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition Assay: Hydroxylated HIF bonds specifically to the von Hippel-Lindau protein-elongin B-elongin C complex (VBC complex). This interaction occurs only if HIF is hydroxylated on a conserved prolyl radical. It is the basis for the biochemical determination of HIF prolyl hydroxylase activity. The test is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 269.27, ALogP 0.41, HBA 7, HBD 1, PSA 94.28, QED 0.74
Compound (SMILES): Cc1cn(-c2c[nH]n(-c3cnccn3)c2=O)nn1
InChIKey: QLTPICLDLHXRRJ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition Assay: Hydroxylated HIF bonds specifically to the von Hippel-Lindau protein-elongin B-elongin C complex (VBC complex). This interaction occurs only if HIF is hydroxylated on a conserved prolyl radical. It is the basis for the biochemical determination of HIF prolyl hydroxylase activity. The test is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 243.23, ALogP -0.16, HBA 7, HBD 1, PSA 94.28, QED 0.67
Compound (SMILES): CC(C)c1cn(-c2c[nH]n(-c3ccc(CO)cn3)c2=O)nn1
InChIKey: CRLFGLQKSFFTDZ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition Assay: Hydroxylated HIF bonds specifically to the von Hippel-Lindau protein-elongin B-elongin C complex (VBC complex). This interaction occurs only if HIF is hydroxylated on a conserved prolyl radical. It is the basis for the biochemical determination of HIF prolyl hydroxylase activity. The test is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 300.32, ALogP 0.76, HBA 7, HBD 2, PSA 101.62, QED 0.74
Compound (SMILES): Cc1cc(-c2c[nH]n(-c3ccccn3)c2=O)on1
InChIKey: GZTJLBHUJDOXDH-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition Assay: Hydroxylated HIF bonds specifically to the von Hippel-Lindau protein-elongin B-elongin C complex (VBC complex). This interaction occurs only if HIF is hydroxylated on a conserved prolyl radical. It is the basis for the biochemical determination of HIF prolyl hydroxylase activity. The test is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 242.24, ALogP 1.52, HBA 5, HBD 1, PSA 76.71, QED 0.74
Compound (SMILES): Cc1cn(-c2c[nH]n(-c3ccccn3)c2=O)cn1
InChIKey: HDGJCJKLXAAWBY-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition Assay: Hydroxylated HIF bonds specifically to the von Hippel-Lindau protein-elongin B-elongin C complex (VBC complex). This interaction occurs only if HIF is hydroxylated on a conserved prolyl radical. It is the basis for the biochemical determination of HIF prolyl hydroxylase activity. The test is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 241.25, ALogP 1.05, HBA 5, HBD 1, PSA 68.5, QED 0.73
Compound (SMILES): CCc1cc(-n2[nH]cc(-n3cnc(C(F)(F)F)c3)c2=O)ncn1
InChIKey: SIHGUEVRZJJKQU-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition Assay: Hydroxylated HIF bonds specifically to the von Hippel-Lindau protein-elongin B-elongin C complex (VBC complex). This interaction occurs only if HIF is hydroxylated on a conserved prolyl radical. It is the basis for the biochemical determination of HIF prolyl hydroxylase activity. The test is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.27, ALogP 1.72, HBA 6, HBD 1, PSA 81.39, QED 0.8
Compound (SMILES): Cc1cc(-n2[nH]cc(-n3ccnn3)c2=O)ncc1Br
InChIKey: UFDYJEHRYNGKFP-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition Assay: Hydroxylated HIF bonds specifically to the von Hippel-Lindau protein-elongin B-elongin C complex (VBC complex). This interaction occurs only if HIF is hydroxylated on a conserved prolyl radical. It is the basis for the biochemical determination of HIF prolyl hydroxylase activity. The test is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 321.14, ALogP 1.21, HBA 6, HBD 1, PSA 81.39, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1
InChIKey: HWQQDVNGHZIALS-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition Assay: Hydroxylated HIF bonds specifically to the von Hippel-Lindau protein-elongin B-elongin C complex (VBC complex). This interaction occurs only if HIF is hydroxylated on a conserved prolyl radical. It is the basis for the biochemical determination of HIF prolyl hydroxylase activity. The test is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 328.33, ALogP 1.1, HBA 8, HBD 1, PSA 107.69, QED 0.72
Compound (SMILES): O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1
InChIKey: IJMBOKOTALXLKS-UHFFFAOYSA-N
Target: Prolyl 4-hydroxylase (SINGLE PROTEIN), Paramecium bursaria Chlorella virus 1
UniProt: Q84406
Assay: Inhibition of N-terminal His6-tagged recombinant Paramecium bursaria chlorella virus 1 CPH expressed in Escherichia coli Rosetta 2 (DE3) cells pre-incubated for 5 mins before 2OG as substrate and Fe2 as co-factor addition in presence of L-ascorbate and measured after 5 mins MALDI TOF MS analysis
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 314.31, ALogP -0.63, HBA 9, HBD 1, PSA 106.75, QED 0.69
Compound (SMILES): O=c1c(-n2ccnn2)c[nH]n1-c1cc(C(F)(F)F)ccn1
InChIKey: RLNOSYVYVVXIFD-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition Assay: Hydroxylated HIF bonds specifically to the von Hippel-Lindau protein-elongin B-elongin C complex (VBC complex). This interaction occurs only if HIF is hydroxylated on a conserved prolyl radical. It is the basis for the biochemical determination of HIF prolyl hydroxylase activity. The test is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 296.21, ALogP 1.16, HBA 6, HBD 1, PSA 81.39, QED 0.77
Compound (SMILES): CC(C)(C)COc1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1
InChIKey: FWHYJTLHEDHRHV-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition Assay: Hydroxylated HIF bonds specifically to the von Hippel-Lindau protein-elongin B-elongin C complex (VBC complex). This interaction occurs only if HIF is hydroxylated on a conserved prolyl radical. It is the basis for the biochemical determination of HIF prolyl hydroxylase activity. The test is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 314.35, ALogP 1.57, HBA 7, HBD 1, PSA 90.62, QED 0.79
Compound (SMILES): Cc1cnc(-n2[nH]cc(-n3ccnc3)c2=O)cc1C
InChIKey: ZHJHZGVKHJEUEW-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition Assay: Hydroxylated HIF bonds specifically to the von Hippel-Lindau protein-elongin B-elongin C complex (VBC complex). This interaction occurs only if HIF is hydroxylated on a conserved prolyl radical. It is the basis for the biochemical determination of HIF prolyl hydroxylase activity. The test is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 255.28, ALogP 1.36, HBA 5, HBD 1, PSA 68.5, QED 0.75
Compound (SMILES): O=c1c(-n2ccnc2)c[nH]n1-c1cc(N2CC(O)C2)ncn1
InChIKey: DYSIETSQGCIBKJ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition Assay: Hydroxylated HIF bonds specifically to the von Hippel-Lindau protein-elongin B-elongin C complex (VBC complex). This interaction occurs only if HIF is hydroxylated on a conserved prolyl radical. It is the basis for the biochemical determination of HIF prolyl hydroxylase activity. The test is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 299.29, ALogP -0.68, HBA 8, HBD 2, PSA 104.86, QED 0.66