lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1cc(F)cc(-c2ccc3onc(C(F)(F)c4ccc5ncccc5c4)c3n2)c1
InChIKey: ADSWDDIPASPKGY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: In Vitro Assay: A PCR product covering residues 1058-1365 of c-Met (c-Met kinase domain) is generated from Human Liver QuickClone cDNA (Invitrogen) using forward primer 5'-ATTGACGGATCCATGCTAAATCCAGAGCTGGTCCAGGCA-3' (SEQ ID NO. 1) and reverse primer 5'-ACAACAGAATTCAATACGGAGCGACACATTTTACGTT-3' (SEQ ID NO. 2). The PCR product is cloned into a modified pFastBac 1 expression vector (harboring the gene for S. japonicum glutathione S-transferase immediately upstream of the multiple cloning site) using standard molecular biological techniques. The GST-c-Met kinase domain fusion (GST-Met) gene is transposed into full-length baculovirus DNA using the BacToBac system (Invitrogen). High5 cells are infected with the recombinant baculovirus for 72 h at 27 C. The infected cells are harvested by centrifugation and the pellet is stored at -80 C. The pellet is resuspended in buffer A (50 mM HEPES, pH 8.0, 0.25 M NaCl, 10 mM 2-mercaptoethanol, 10% (w/v) glycerol, 0.5% (v/v) protease.
Measurement: Ki = 182.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 409.34, ALogP 5.86, HBA 4, HBD 0, PSA 51.81, QED 0.35
Compound (SMILES): O=C(Nc1cc(OCc2nnc3ccc(-c4ccccc4)nn23)ccn1)N1CCCC1
InChIKey: JDHYPJXQWGNLGH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: In Vitro Assay: A PCR product covering residues 1058-1365 of c-Met (c-Met kinase domain) is generated from Human Liver QuickClone cDNA (Invitrogen) using forward primer 5'-ATTGACGGATCCATGCTAAATCCAGAGCTGGTCCAGGCA-3' (SEQ ID NO. 1) and reverse primer 5'-ACAACAGAATTCAATACGGAGCGACACATTTTACGTT-3' (SEQ ID NO. 2). The PCR product is cloned into a modified pFastBac 1 expression vector (harboring the gene for S. japonicum glutathione S-transferase immediately upstream of the multiple cloning site) using standard molecular biological techniques. The GST-c-Met kinase domain fusion (GST-Met) gene is transposed into full-length baculovirus DNA using the BacToBac system (Invitrogen). High5 cells are infected with the recombinant baculovirus for 72 h at 27 C. The infected cells are harvested by centrifugation and the pellet is stored at -80 C. The pellet is resuspended in buffer A (50 mM HEPES, pH 8.0, 0.25 M NaCl, 10 mM 2-mercaptoethanol, 10% (w/v) glycerol, 0.5% (v/v) protease.
Measurement: Ki = 400.4 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.46, ALogP 3.39, HBA 7, HBD 1, PSA 97.54, QED 0.54
Compound (SMILES): Cn1cc(-c2cnc3onc(C(F)(F)c4ccc5ncccc5c4)c3c2)cn1
InChIKey: STCFVXQDUHPTDH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: In Vitro Assay: A PCR product covering residues 1058-1365 of c-Met (c-Met kinase domain) is generated from Human Liver QuickClone cDNA (Invitrogen) using forward primer 5'-ATTGACGGATCCATGCTAAATCCAGAGCTGGTCCAGGCA-3' (SEQ ID NO. 1) and reverse primer 5'-ACAACAGAATTCAATACGGAGCGACACATTTTACGTT-3' (SEQ ID NO. 2). The PCR product is cloned into a modified pFastBac 1 expression vector (harboring the gene for S. japonicum glutathione S-transferase immediately upstream of the multiple cloning site) using standard molecular biological techniques. The GST-c-Met kinase domain fusion (GST-Met) gene is transposed into full-length baculovirus DNA using the BacToBac system (Invitrogen). High5 cells are infected with the recombinant baculovirus for 72 h at 27 C. The infected cells are harvested by centrifugation and the pellet is stored at -80 C. The pellet is resuspended in buffer A (50 mM HEPES, pH 8.0, 0.25 M NaCl, 10 mM 2-mercaptoethanol, 10% (w/v) glycerol, 0.5% (v/v) protease.
Measurement: Ki = 171.6 nM (pChEMBL 6.760000228881836)
Descriptors: MW 377.35, ALogP 4.31, HBA 6, HBD 0, PSA 69.63, QED 0.47
Compound (SMILES): C[C@H](c1ccc2ncccc2c1)c1noc2ncc(-c3cnn(C)c3)cc12
InChIKey: QSTCOJRUYOXJPY-CYBMUJFWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: In Vitro Assay: A PCR product covering residues 1058-1365 of c-Met (c-Met kinase domain) is generated from Human Liver QuickClone cDNA (Invitrogen) using forward primer 5'-ATTGACGGATCCATGCTAAATCCAGAGCTGGTCCAGGCA-3' (SEQ ID NO. 1) and reverse primer 5'-ACAACAGAATTCAATACGGAGCGACACATTTTACGTT-3' (SEQ ID NO. 2). The PCR product is cloned into a modified pFastBac 1 expression vector (harboring the gene for S. japonicum glutathione S-transferase immediately upstream of the multiple cloning site) using standard molecular biological techniques. The GST-c-Met kinase domain fusion (GST-Met) gene is transposed into full-length baculovirus DNA using the BacToBac system (Invitrogen). High5 cells are infected with the recombinant baculovirus for 72 h at 27 C. The infected cells are harvested by centrifugation and the pellet is stored at -80 C. The pellet is resuspended in buffer A (50 mM HEPES, pH 8.0, 0.25 M NaCl, 10 mM 2-mercaptoethanol, 10% (w/v) glycerol, 0.5% (v/v) protease.
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 355.4, ALogP 4.32, HBA 6, HBD 0, PSA 69.63, QED 0.48
Compound (SMILES): COc1cnc2c(NCc3coc4ccc(-c5cc(F)cc(F)c5)nc34)ccnc2c1
InChIKey: CZBYGZBQDNPTNT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: In Vitro Assay: A PCR product covering residues 1058-1365 of c-Met (c-Met kinase domain) is generated from Human Liver QuickClone cDNA (Invitrogen) using forward primer 5'-ATTGACGGATCCATGCTAAATCCAGAGCTGGTCCAGGCA-3' (SEQ ID NO. 1) and reverse primer 5'-ACAACAGAATTCAATACGGAGCGACACATTTTACGTT-3' (SEQ ID NO. 2). The PCR product is cloned into a modified pFastBac 1 expression vector (harboring the gene for S. japonicum glutathione S-transferase immediately upstream of the multiple cloning site) using standard molecular biological techniques. The GST-c-Met kinase domain fusion (GST-Met) gene is transposed into full-length baculovirus DNA using the BacToBac system (Invitrogen). High5 cells are infected with the recombinant baculovirus for 72 h at 27 C. The infected cells are harvested by centrifugation and the pellet is stored at -80 C. The pellet is resuspended in buffer A (50 mM HEPES, pH 8.0, 0.25 M NaCl, 10 mM 2-mercaptoethanol, 10% (w/v) glycerol, 0.5% (v/v) protease.
Measurement: Ki = 635.1 nM (pChEMBL 6.199999809265137)
Descriptors: MW 418.4, ALogP 5.34, HBA 6, HBD 1, PSA 73.07, QED 0.42
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccco5)nn34)ccnc2c1
InChIKey: GQWWLPVCCXCECH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: In Vitro Assay: A PCR product covering residues 1058-1365 of c-Met (c-Met kinase domain) is generated from Human Liver QuickClone cDNA (Invitrogen) using forward primer 5'-ATTGACGGATCCATGCTAAATCCAGAGCTGGTCCAGGCA-3' (SEQ ID NO. 1) and reverse primer 5'-ACAACAGAATTCAATACGGAGCGACACATTTTACGTT-3' (SEQ ID NO. 2). The PCR product is cloned into a modified pFastBac 1 expression vector (harboring the gene for S. japonicum glutathione S-transferase immediately upstream of the multiple cloning site) using standard molecular biological techniques. The GST-c-Met kinase domain fusion (GST-Met) gene is transposed into full-length baculovirus DNA using the BacToBac system (Invitrogen). High5 cells are infected with the recombinant baculovirus for 72 h at 27 C. The infected cells are harvested by centrifugation and the pellet is stored at -80 C. The pellet is resuspended in buffer A (50 mM HEPES, pH 8.0, 0.25 M NaCl, 10 mM 2-mercaptoethanol, 10% (w/v) glycerol, 0.5% (v/v) protease.
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 373.37, ALogP 3.52, HBA 8, HBD 0, PSA 87.57, QED 0.47
Compound (SMILES): CCOC(=O)NC1CCc2ccc(OCCNC(=O)OC(C)(C)C)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIKey: MCLZARWFQZGAKO-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.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 537.48, ALogP 6.28, HBA 5, HBD 2, PSA 85.89, QED 0.39
Compound (SMILES): CCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)c3cn(C)cn3)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIKey: IXIUBUSABBDIMN-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 581.52, ALogP 4.47, HBA 7, HBD 2, PSA 111.55, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2ccc(Cl)c(Cl)c2)C(N)CC3)c1
InChIKey: JTNMLAUVGQINOI-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 509.46, ALogP 3.68, HBA 6, HBD 2, PSA 99.24, QED 0.45
Compound (SMILES): Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2ccc(Cl)c(Cl)c2)C(N)CC3)cn1
InChIKey: IKIWDLYEKXJCER-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 509.46, ALogP 3.68, HBA 6, HBD 2, PSA 99.24, QED 0.45
Compound (SMILES): NC1CCc2ccc(OCCNS(=O)(=O)c3cccnc3)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIKey: ZGOLJQAXMZOLCC-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 506.46, ALogP 4.35, HBA 5, HBD 2, PSA 94.31, QED 0.44
Compound (SMILES): CCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(N(C)C)CC2
InChIKey: IREXCYQKWLWLFF-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 499.5, ALogP 4.9, HBA 4, HBD 1, PSA 58.64, QED 0.47
Compound (SMILES): CCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(NC(=O)OCC)CC2
InChIKey: UQDCQBWVEAXIFK-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 543.51, ALogP 5.09, HBA 5, HBD 2, PSA 93.73, QED 0.39
Compound (SMILES): CCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(N)CC2
InChIKey: DUECEVFEHFYWQB-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 471.45, ALogP 4.3, HBA 4, HBD 2, PSA 81.42, QED 0.53
Compound (SMILES): CCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)c3cnn(C)c3)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIKey: VNWRXCKJWRNICA-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 581.52, ALogP 4.47, HBA 7, HBD 2, PSA 111.55, QED 0.34
Compound (SMILES): CCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)c3cccnc3)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIKey: BABYBRPZWIKSLM-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 578.52, ALogP 5.13, HBA 6, HBD 2, PSA 106.62, QED 0.32
Compound (SMILES): CCCS(=O)(=O)N(C)CCOc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(N)CC2
InChIKey: JEDFHGGTTPYXTM-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 485.48, ALogP 4.64, HBA 4, HBD 1, PSA 72.63, QED 0.56
Compound (SMILES): CCOC(=O)NC1CCc2ccc(OCCNS(C)(=O)=O)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIKey: RKMCSKPQRCIKAB-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 515.46, ALogP 4.31, HBA 5, HBD 2, PSA 93.73, QED 0.49
Compound (SMILES): CCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)c3ccccc3)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIKey: MCTQPVOOYIMAJT-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.
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 577.53, ALogP 5.74, HBA 5, HBD 2, PSA 93.73, QED 0.3
Compound (SMILES): CCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)c3cccs3)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIKey: XRQGFFRGXFLCEX-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.
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 583.56, ALogP 5.8, HBA 6, HBD 2, PSA 93.73, QED 0.29
Compound (SMILES): CS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(N)CC2
InChIKey: WUUAVEZVOITAFJ-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 443.4, ALogP 3.52, HBA 4, HBD 2, PSA 81.42, QED 0.64
Compound (SMILES): NC1CCc2ccc(OCCNS(=O)(=O)c3ccccc3)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIKey: RONZYVMPPULBLR-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 505.47, ALogP 4.95, HBA 4, HBD 2, PSA 81.42, QED 0.42
Compound (SMILES): NC1CCc2ccc(OCCNS(=O)(=O)c3cccs3)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIKey: DPRHDWBFUWCIKZ-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 511.5, ALogP 5.01, HBA 5, HBD 2, PSA 81.42, QED 0.42
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2ccc(Cl)c(Cl)c2)C(NC(=O)C(F)(F)F)CC3)c1
InChIKey: UTGDZOCZGBSKMT-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 605.47, ALogP 4.4, HBA 6, HBD 2, PSA 102.32, QED 0.35
Compound (SMILES): NC1CCc2ccc(OCCNS(=O)(=O)C3CCNC3)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIKey: FVELZXAKKQBPDW-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 498.48, ALogP 3.25, HBA 5, HBD 3, PSA 93.45, QED 0.49
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2ccc(Cl)c(Cl)c2)C(NC=O)CC3)c1
InChIKey: JSDWCARVVZTNCH-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 537.47, ALogP 3.47, HBA 6, HBD 2, PSA 102.32, QED 0.3
Compound (SMILES): CCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)c3cc(C)cs3)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIKey: DSWFZZGDYFLCAR-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.
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 597.59, ALogP 6.11, HBA 6, HBD 2, PSA 93.73, QED 0.28
Compound (SMILES): CCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)CCCF)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIKey: GXUICWWRATWWRF-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.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 561.5, ALogP 5.04, HBA 5, HBD 2, PSA 93.73, QED 0.35
Compound (SMILES): CCNC1CCc2ccc(OCCNS(=O)(=O)c3cn(C)cn3)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIKey: IKUNLQOHBNKFEO-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 537.51, ALogP 4.33, HBA 6, HBD 2, PSA 85.25, QED 0.38
Compound (SMILES): Cc1csc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2ccc(Cl)c(Cl)c2)C(N)CC3)c1
InChIKey: QUVIJLUFZZROBR-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 525.52, ALogP 5.32, HBA 5, HBD 2, PSA 81.42, QED 0.39
Compound (SMILES): CN(C)S(=O)(=O)NCCOc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(N)CC2
InChIKey: BROVLNRBRMEFNH-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 472.44, ALogP 3.37, HBA 4, HBD 2, PSA 84.66, QED 0.58
Compound (SMILES): CCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)CCC(F)(F)F)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIKey: WDVKQXPWTMAJFX-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.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 597.48, ALogP 5.63, HBA 5, HBD 2, PSA 93.73, QED 0.33
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2ccc(Cl)cc2)C(N)CC3)c1
InChIKey: LDNOZCUSVDKDHB-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 475.01, ALogP 3.03, HBA 6, HBD 2, PSA 99.24, QED 0.49
Compound (SMILES): Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2ccc(Cl)cc2)C(N)CC3)cn1
InChIKey: YMXKRISQYPIPLQ-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 475.01, ALogP 3.03, HBA 6, HBD 2, PSA 99.24, QED 0.49
Compound (SMILES): CCOC(=O)NC1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIKey: IYOXRIYLNPCVQS-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 526.36, ALogP 5.61, HBA 5, HBD 1, PSA 81.7, QED 0.39
Compound (SMILES): N#Cc1ccc2c(c1)C(Cc1ccc(Cl)cc1)C(N)CC2
InChIKey: NTQWVXHEHNSMKT-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 296.8, ALogP 3.81, HBA 2, HBD 1, PSA 49.81, QED 0.92
Compound (SMILES): NC1CCc2ccc(CNS(=O)(=O)CCCF)cc2C1Cc1ccccc1
InChIKey: AUDHCZPXIAUFBH-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 390.52, ALogP 3.07, HBA 3, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): CCOC(=O)NC1CCc2ccc(C#N)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIKey: OAERTTLQWFCLCB-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 403.31, ALogP 5.25, HBA 3, HBD 1, PSA 62.12, QED 0.76
Compound (SMILES): NC1CCc2ccc(OCCN3CCCS3(=O)=O)cc2C1Cc1cccc(Cl)c1
InChIKey: PLNRNWCBXKAVPU-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 434.99, ALogP 3.35, HBA 4, HBD 1, PSA 72.63, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)NC1CCc2ccc(C#N)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIKey: CBKFPRKETYGDAI-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.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 431.36, ALogP 6.03, HBA 3, HBD 1, PSA 62.12, QED 0.65
Compound (SMILES): NC1CCc2ccc(O)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIKey: XKEDXJDOLSRGSW-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 hGlyT1c5_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 Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism).
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 322.24, ALogP 4.3, HBA 2, HBD 2, PSA 46.25, QED 0.87