lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)CCc1c(C)c2c(OCCOC)cc(O)c(C=O)c2oc1=O
InChIKey: LPHJXGTWAKQUGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: IRE-1alpha Assay: A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) obtained from a 500 ml baculovirus-infected insect cell culture can be used to measure IRE-1α activity in vitro. Five μl of a reaction mixture comprising 1× reaction buffer (5× reaction buffer is 100 mM Hepes pH 7.5, 250 mM KOAc, 2.5 mM MgCl2), 3 mM DTT, and 0.4% polyethylene glycol water is added to each well of 384 well plates. Twenty-five nanoliters of a 1 mM test compound solution are added to test wells. Three μl of a 128 ng/ml IRE-1α preparation are added to each test well and to positive control wells (final concentration 5.82 ng/well). Negative control wells contain only reaction mixture and test compound. After spinning the plates at 1200 rpm for 30 seconds, 3 μl of an IRE-1α human mini-XBP-1 mRNA stem-loop substrate 5'-CAGUCCGCAGCACUG-3' (SEQ ID NO:1), labeled with the fluorescent dye Cy5 at the 5' end and Black Hole Quencher 2 (BH2) at the 3' end, are added to each well of a control plate. The plates are again spun at 1200 rpm for 30 seconds. Final concentrations for the assay are: 63 nM IRE-1α substrate, 5.82 ng IRE-1α protein, and 2.5 μM test compound. The plates are covered with lids and incubated for one hour at 30° C. The plates are then transferred to an ACQUEST™ microplate reader. Data is analyzed using data analysis software, and the percent activity of IRE-1α is calculated.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 377.39, ALogP 1.71, HBA 7, HBD 2, PSA 115.07, QED 0.39
Compound (SMILES): COCCOc1cc(O)c(C=O)c2oc(=O)c(CCC(=O)NCCN3CCOCC3)c(C)c12
InChIKey: PHLWLTRICAOXSK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: IRE-1alpha Assay: A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) obtained from a 500 ml baculovirus-infected insect cell culture can be used to measure IRE-1α activity in vitro. Five μl of a reaction mixture comprising 1× reaction buffer (5× reaction buffer is 100 mM Hepes pH 7.5, 250 mM KOAc, 2.5 mM MgCl2), 3 mM DTT, and 0.4% polyethylene glycol water is added to each well of 384 well plates. Twenty-five nanoliters of a 1 mM test compound solution are added to test wells. Three μl of a 128 ng/ml IRE-1α preparation are added to each test well and to positive control wells (final concentration 5.82 ng/well). Negative control wells contain only reaction mixture and test compound. After spinning the plates at 1200 rpm for 30 seconds, 3 μl of an IRE-1α human mini-XBP-1 mRNA stem-loop substrate 5'-CAGUCCGCAGCACUG-3' (SEQ ID NO:1), labeled with the fluorescent dye Cy5 at the 5' end and Black Hole Quencher 2 (BH2) at the 3' end, are added to each well of a control plate. The plates are again spun at 1200 rpm for 30 seconds. Final concentrations for the assay are: 63 nM IRE-1α substrate, 5.82 ng IRE-1α protein, and 2.5 μM test compound. The plates are covered with lids and incubated for one hour at 30° C. The plates are then transferred to an ACQUEST™ microplate reader. Data is analyzed using data analysis software, and the percent activity of IRE-1α is calculated.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.5, ALogP 1.03, HBA 9, HBD 2, PSA 127.54, QED 0.29
Compound (SMILES): COCCOc1cc(O)c(C=O)c2oc(=O)c(CCC(=O)NCCN(C)C)c(C)c12
InChIKey: LGDYGXNAFLFDEC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition Assay: A fusion protein comprising glutathione S transferase (GST) and human IRE-1alpha (GST-IRE-1alpha) obtained from a 500 ml baculovirus-infected insect cell culture can be used to measure IRE-1alpha activity in vitro. Five ul of a reaction mixture comprising IX reaction buffer (5x reaction buffer is 100 mM Hepes pH 7.5, 250 mM KOAc, 2.5 mM MgCl2), 3 mM DTT, and 0.4% polyethylene glycol water is added to each well of 384 well plates. Twenty-five nanoliters of a 1 mM test compound solution are added to test wells. Three ul of a 128 ng/ml IRE-1alpha preparation are added to each test well and to positive control wells (final concentration 5.82 ng/well). Negative control wells contain only reaction mixture and test compound.After spinning the plates at 1200 rpm for 30 seconds, 3 ul of an IRE-1alpha human mini-XBP-1 mRNA stem-loop substrate 5'-CAGUCCGCAGCACUG-3' (SEQ ID NO:1), labeled with the fluorescent dye Cy5 at the 5' end and Black Hole Quencher 2.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 420.46, ALogP 1.26, HBA 8, HBD 2, PSA 118.31, QED 0.32
Compound (SMILES): COCCNC(=O)Cc1c(C)c2cc(OC)c(O)c(C=O)c2oc1=O
InChIKey: BDCMTVHBCWUFLG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: IRE-1alpha Assay: A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) obtained from a 500 ml baculovirus-infected insect cell culture can be used to measure IRE-1α activity in vitro. Five μl of a reaction mixture comprising 1× reaction buffer (5× reaction buffer is 100 mM Hepes pH 7.5, 250 mM KOAc, 2.5 mM MgCl2), 3 mM DTT, and 0.4% polyethylene glycol water is added to each well of 384 well plates. Twenty-five nanoliters of a 1 mM test compound solution are added to test wells. Three μl of a 128 ng/ml IRE-1α preparation are added to each test well and to positive control wells (final concentration 5.82 ng/well). Negative control wells contain only reaction mixture and test compound. After spinning the plates at 1200 rpm for 30 seconds, 3 μl of an IRE-1α human mini-XBP-1 mRNA stem-loop substrate 5'-CAGUCCGCAGCACUG-3' (SEQ ID NO:1), labeled with the fluorescent dye Cy5 at the 5' end and Black Hole Quencher 2 (BH2) at the 3' end, are added to each well of a control plate. The plates are again spun at 1200 rpm for 30 seconds. Final concentrations for the assay are: 63 nM IRE-1α substrate, 5.82 ng IRE-1α protein, and 2.5 μM test compound. The plates are covered with lids and incubated for one hour at 30° C. The plates are then transferred to an ACQUEST™ microplate reader. Data is analyzed using data analysis software, and the percent activity of IRE-1α is calculated.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 349.34, ALogP 0.93, HBA 7, HBD 2, PSA 115.07, QED 0.43
Compound (SMILES): COc1cc2c(C)c(CC(=O)N3CCOCC3)c(=O)oc2c(C=O)c1O
InChIKey: IFDGMRMUJYGWQQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQY0
Assay: Inhibition of mouse IRE1 assessed as reduction in XBP1 splicing using 5'-Alexa Fluor 647-CAUGUCCGCAGCGCAUG-BHQ1-3' as substrate preincubated for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 361.35, ALogP 1.03, HBA 7, HBD 1, PSA 106.28, QED 0.64
Compound (SMILES): COc1cc2c(C)c(CC(=O)N3CCN(C)CC3)c(=O)oc2c(C=O)c1O
InChIKey: IVYWKPSFCMBFBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: IRE-1alpha Assay: A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) obtained from a 500 ml baculovirus-infected insect cell culture can be used to measure IRE-1α activity in vitro. Five μl of a reaction mixture comprising 1× reaction buffer (5× reaction buffer is 100 mM Hepes pH 7.5, 250 mM KOAc, 2.5 mM MgCl2), 3 mM DTT, and 0.4% polyethylene glycol water is added to each well of 384 well plates. Twenty-five nanoliters of a 1 mM test compound solution are added to test wells. Three μl of a 128 ng/ml IRE-1α preparation are added to each test well and to positive control wells (final concentration 5.82 ng/well). Negative control wells contain only reaction mixture and test compound. After spinning the plates at 1200 rpm for 30 seconds, 3 μl of an IRE-1α human mini-XBP-1 mRNA stem-loop substrate 5'-CAGUCCGCAGCACUG-3' (SEQ ID NO:1), labeled with the fluorescent dye Cy5 at the 5' end and Black Hole Quencher 2 (BH2) at the 3' end, are added to each well of a control plate. The plates are again spun at 1200 rpm for 30 seconds. Final concentrations for the assay are: 63 nM IRE-1α substrate, 5.82 ng IRE-1α protein, and 2.5 μM test compound. The plates are covered with lids and incubated for one hour at 30° C. The plates are then transferred to an ACQUEST™ microplate reader. Data is analyzed using data analysis software, and the percent activity of IRE-1α is calculated.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 374.39, ALogP 0.94, HBA 7, HBD 1, PSA 100.29, QED 0.63
Compound (SMILES): CCNC(=O)Cc1c(C)c2cc(OC)c(O)c(C=O)c2oc1=O
InChIKey: LYHAJVJLJXODJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: IRE-1alpha Assay: A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) obtained from a 500 ml baculovirus-infected insect cell culture can be used to measure IRE-1α activity in vitro. Five μl of a reaction mixture comprising 1× reaction buffer (5× reaction buffer is 100 mM Hepes pH 7.5, 250 mM KOAc, 2.5 mM MgCl2), 3 mM DTT, and 0.4% polyethylene glycol water is added to each well of 384 well plates. Twenty-five nanoliters of a 1 mM test compound solution are added to test wells. Three μl of a 128 ng/ml IRE-1α preparation are added to each test well and to positive control wells (final concentration 5.82 ng/well). Negative control wells contain only reaction mixture and test compound. After spinning the plates at 1200 rpm for 30 seconds, 3 μl of an IRE-1α human mini-XBP-1 mRNA stem-loop substrate 5'-CAGUCCGCAGCACUG-3' (SEQ ID NO:1), labeled with the fluorescent dye Cy5 at the 5' end and Black Hole Quencher 2 (BH2) at the 3' end, are added to each well of a control plate. The plates are again spun at 1200 rpm for 30 seconds. Final concentrations for the assay are: 63 nM IRE-1α substrate, 5.82 ng IRE-1α protein, and 2.5 μM test compound. The plates are covered with lids and incubated for one hour at 30° C. The plates are then transferred to an ACQUEST™ microplate reader. Data is analyzed using data analysis software, and the percent activity of IRE-1α is calculated.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 319.31, ALogP 1.31, HBA 6, HBD 2, PSA 105.84, QED 0.64
Compound (SMILES): COc1cc2c(C)c(CC(=O)NCCN(C)C)c(=O)oc2c(C=O)c1O
InChIKey: HPYJOSAFPDUGBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: IRE-1alpha Assay: A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) obtained from a 500 ml baculovirus-infected insect cell culture can be used to measure IRE-1α activity in vitro. Five μl of a reaction mixture comprising 1× reaction buffer (5× reaction buffer is 100 mM Hepes pH 7.5, 250 mM KOAc, 2.5 mM MgCl2), 3 mM DTT, and 0.4% polyethylene glycol water is added to each well of 384 well plates. Twenty-five nanoliters of a 1 mM test compound solution are added to test wells. Three μl of a 128 ng/ml IRE-1α preparation are added to each test well and to positive control wells (final concentration 5.82 ng/well). Negative control wells contain only reaction mixture and test compound. After spinning the plates at 1200 rpm for 30 seconds, 3 μl of an IRE-1α human mini-XBP-1 mRNA stem-loop substrate 5'-CAGUCCGCAGCACUG-3' (SEQ ID NO:1), labeled with the fluorescent dye Cy5 at the 5' end and Black Hole Quencher 2 (BH2) at the 3' end, are added to each well of a control plate. The plates are again spun at 1200 rpm for 30 seconds. Final concentrations for the assay are: 63 nM IRE-1α substrate, 5.82 ng IRE-1α protein, and 2.5 μM test compound. The plates are covered with lids and incubated for one hour at 30° C. The plates are then transferred to an ACQUEST™ microplate reader. Data is analyzed using data analysis software, and the percent activity of IRE-1α is calculated.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 362.38, ALogP 0.85, HBA 7, HBD 2, PSA 109.08, QED 0.55
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: 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 < 100 nM (pChEMBL 7)
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: 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 < 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: 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 < 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: 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 < 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: 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 < 100 nM (pChEMBL 7)
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: 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 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: 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 < 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: 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 < 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: 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 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: 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 < 100 nM (pChEMBL 7)
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: 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 515.46, ALogP 4.31, HBA 5, HBD 2, PSA 93.73, QED 0.49
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: 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 < 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: 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 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: 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 < 1000 nM (pChEMBL 6)
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: 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 < 10 nM (pChEMBL 8)
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: 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 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: 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 < 10 nM (pChEMBL 8)
Descriptors: MW 537.47, ALogP 3.47, HBA 6, HBD 2, PSA 102.32, QED 0.3
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: 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 537.51, 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: 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 < 100 nM (pChEMBL 7)
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: 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 < 100 nM (pChEMBL 7)
Descriptors: MW 472.44, ALogP 3.37, HBA 4, HBD 2, PSA 84.66, QED 0.58
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: 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 < 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: 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 < 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: 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 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: 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 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: 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 < 100 nM (pChEMBL 7)
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: 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 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: 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 < 1000 nM (pChEMBL 6)
Descriptors: MW 434.99, ALogP 3.35, HBA 4, HBD 1, PSA 72.63, QED 0.76
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: 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 322.24, ALogP 4.3, HBA 2, HBD 2, PSA 46.25, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)NC1CCc2ccc(OC(F)F)cc2C1Cc1ccc(Cl)cc1
InChIKey: XQDWXUDIDYCQIB-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 437.91, ALogP 6.11, HBA 3, HBD 1, PSA 47.56, QED 0.61
Compound (SMILES): O=C(NC1CCc2ccc(O)cc2C1Cc1ccc(Cl)cc1)OCc1ccccc1
InChIKey: VPUSKBZBCKVJSQ-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 421.92, ALogP 5.61, HBA 3, HBD 2, PSA 58.56, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)NC1CCc2ccc(CN)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIKey: NIWMRCBQHHQCIN-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 435.4, ALogP 5.62, HBA 3, HBD 2, PSA 64.35, QED 0.66
Compound (SMILES): CCCS(=O)(=O)NCc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(N)CC2
InChIKey: DZHMUTRXZUQXJQ-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 441.42, ALogP 4.42, HBA 3, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): NC1CCc2ccc(CNS(=O)(=O)CCCF)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIKey: CINNACCGNBWZDC-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 459.41, ALogP 4.37, HBA 3, HBD 2, PSA 72.19, QED 0.62
Compound (SMILES): CCCS(=O)(=O)NCc1ccc2c(c1)C(Cc1ccccc1)C(N)CC2
InChIKey: LAJRMLHKDHAMOJ-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 < 100 nM (pChEMBL 7)
Descriptors: MW 372.53, ALogP 3.12, HBA 3, HBD 2, PSA 72.19, QED 0.78
Compound (SMILES): NC1CCc2ccc(CNS(=O)(=O)C3CCC3)cc2C1Cc1ccccc1
InChIKey: JYTFEYCQTQEXGG-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 < 100 nM (pChEMBL 7)
Descriptors: MW 384.55, ALogP 3.26, HBA 3, HBD 2, PSA 72.19, QED 0.8
Compound (SMILES): NC1CCc2ccc(CNS(=O)(=O)CC3CC3)cc2C1Cc1ccccc1
InChIKey: BRUPJZUTAXTMBB-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 < 100 nM (pChEMBL 7)
Descriptors: MW 384.55, ALogP 3.12, HBA 3, HBD 2, PSA 72.19, QED 0.77
Compound (SMILES): CCCS(=O)(=O)N(C)Cc1ccc2c(c1)C(Cc1ccccc1)C(N)CC2
InChIKey: GGRCQDDVIQCLOA-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 < 100 nM (pChEMBL 7)
Descriptors: MW 386.56, ALogP 3.46, HBA 3, HBD 1, PSA 63.4, QED 0.79
Compound (SMILES): CCOC(=O)NC1CCc2ccc(OCCNC(=O)OC(C)(C)C)cc2C1Cc1cccc(Cl)c1
InChIKey: KFPSDCWBFNMETG-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 < 1000 nM (pChEMBL 6)
Descriptors: MW 503.04, ALogP 5.63, HBA 5, HBD 2, PSA 85.89, QED 0.46
Compound (SMILES): Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cccc(Cl)c2)C(N)CC3)cn1
InChIKey: IZVQIBQFDXNXHX-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 < 10 nM (pChEMBL 8)
Descriptors: MW 475.01, ALogP 3.03, HBA 6, HBD 2, PSA 99.24, QED 0.49
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cccc(Cl)c2)C(N)CC3)c1
InChIKey: YSXFBOGHEAWZKG-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 < 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(OCCNS(=O)(=O)c3sc(C)nc3C)cc2C1Cc1cccc(Cl)c1
InChIKey: FJGOMCDEKDTUKN-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 578.16, ALogP 5.16, HBA 7, HBD 2, PSA 106.62, QED 0.32
Compound (SMILES): CCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)c3cccs3)cc2C1Cc1cccc(Cl)c1
InChIKey: VOYNOXORQINFJI-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 < 1000 nM (pChEMBL 6)
Descriptors: MW 549.11, ALogP 5.15, HBA 6, HBD 2, PSA 93.73, QED 0.34
Compound (SMILES): CCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)c3cnc(C)s3)cc2C1Cc1cccc(Cl)c1
InChIKey: JIOUTSFXQKPYDT-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 564.13, ALogP 4.85, HBA 7, HBD 2, PSA 106.62, QED 0.34
Compound (SMILES): CCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)c3cc(C)cs3)cc2C1Cc1cccc(Cl)c1
InChIKey: DKLHBHMQVGOHQW-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 563.14, ALogP 5.45, HBA 6, HBD 2, PSA 93.73, QED 0.32
Compound (SMILES): CCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1cccc(Cl)c1)C(N)CC2
InChIKey: HDGHIKMXIKEDJC-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 < 10 nM (pChEMBL 8)
Descriptors: MW 437.01, ALogP 3.65, HBA 4, HBD 2, PSA 81.42, QED 0.59
Compound (SMILES): NC1CCc2ccc(OCCNS(=O)(=O)c3cccs3)cc2C1Cc1cccc(Cl)c1
InChIKey: GAPKQZHBJWOWGS-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 < 100 nM (pChEMBL 7)
Descriptors: MW 477.05, ALogP 4.36, HBA 5, HBD 2, PSA 81.42, QED 0.47
Compound (SMILES): Cc1nc(C)c(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cccc(Cl)c2)C(N)CC3)s1
InChIKey: HTDBTSXFIVYBHE-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 < 1000 nM (pChEMBL 6)
Descriptors: MW 506.09, ALogP 4.37, HBA 6, HBD 2, PSA 94.31, QED 0.44
Compound (SMILES): Cc1ncc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cccc(Cl)c2)C(N)CC3)[nH]1
InChIKey: XGVWQSKYDGYOQS-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 < 1000 nM (pChEMBL 6)
Descriptors: MW 475.01, ALogP 3.33, HBA 5, HBD 3, PSA 110.1, QED 0.43
Compound (SMILES): NC1CCc2ccc(OCCNS(=O)(=O)c3ccc(Cl)s3)cc2C1Cc1cccc(Cl)c1
InChIKey: AYHOCUNWSMDBOV-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 < 1000 nM (pChEMBL 6)
Descriptors: MW 511.5, ALogP 5.01, HBA 5, HBD 2, PSA 81.42, QED 0.42
Compound (SMILES): CCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)c3cc(C)sc3C)cc2C1Cc1cccc(Cl)c1
InChIKey: AWPSSYWKQJZGES-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 577.17, ALogP 5.76, HBA 6, HBD 2, PSA 93.73, QED 0.3
Compound (SMILES): CCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)c3cccs3)cc2C1Cc1ccc(Cl)cc1Cl
InChIKey: DDMZLHLLAGGIKH-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 583.56, ALogP 5.8, HBA 6, HBD 2, PSA 93.73, QED 0.29
Compound (SMILES): CCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)CC)cc2C1Cc1cccc(Cl)c1
InChIKey: FWAWHSQIWVHPGT-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 495.04, ALogP 4.05, HBA 5, HBD 2, PSA 93.73, QED 0.49
Compound (SMILES): CCn1cc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cccc(Cl)c2)C(N)CC3)cn1
InChIKey: AVCXXDBETBMQFK-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 < 100 nM (pChEMBL 7)
Descriptors: MW 489.04, ALogP 3.51, HBA 6, HBD 2, PSA 99.24, QED 0.45
Compound (SMILES): Cc1csc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cccc(Cl)c2)C(N)CC3)c1
InChIKey: GWGQYCWBAVMCOL-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 < 100 nM (pChEMBL 7)
Descriptors: MW 491.08, ALogP 4.67, HBA 5, HBD 2, PSA 81.42, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cccc(Cl)c2)C(N)CC3)s1
InChIKey: AOZSMPRYQYZXQG-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 < 1000 nM (pChEMBL 6)
Descriptors: MW 491.08, ALogP 4.67, HBA 5, HBD 2, PSA 81.42, QED 0.45
Compound (SMILES): Cc1cc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cccc(Cl)c2)C(N)CC3)c(C)s1
InChIKey: HWSNUWHWSPTKSI-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 < 1000 nM (pChEMBL 6)
Descriptors: MW 505.11, ALogP 4.98, HBA 5, HBD 2, PSA 81.42, QED 0.42
Compound (SMILES): CCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1cccc(Cl)c1)C(N)CC2
InChIKey: AAOLYDYTKBHYAX-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 < 100 nM (pChEMBL 7)
Descriptors: MW 422.98, ALogP 3.26, HBA 4, HBD 2, PSA 81.42, QED 0.64
Compound (SMILES): Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2ccc(Cl)cc2Cl)C(N)CC3)cn1
InChIKey: FWTHODINAQNFPK-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 < 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)c3cccs3)cc2C1Cc1ccc(Cl)cc1Cl
InChIKey: CEZKXCISFFAHCY-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 511.5, ALogP 5.01, HBA 5, HBD 2, PSA 81.42, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2ccc(Cl)cc2Cl)C(N)CC3)s1
InChIKey: IDVJVUGYGZHXPO-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 < 1000 nM (pChEMBL 6)
Descriptors: MW 525.52, ALogP 5.32, HBA 5, HBD 2, PSA 81.42, QED 0.39
Compound (SMILES): CCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1ccc(Cl)cc1Cl)C(NC(=O)OCC)CC2
InChIKey: HCQPZYSCOYOVFD-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 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)cc1Cl)C(N)CC2
InChIKey: YSKWESXKUHQVCF-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 < 1000 nM (pChEMBL 6)
Descriptors: MW 471.45, ALogP 4.3, HBA 4, HBD 2, PSA 81.42, QED 0.53
Compound (SMILES): CCCS(=O)(=O)N(C)CCOc1ccc2c(c1)C(Cc1ccc(Cl)cc1)C(N)CC2
InChIKey: PTNNMRLJKAATPS-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 < 100 nM (pChEMBL 7)
Descriptors: MW 451.03, ALogP 3.99, HBA 4, HBD 1, PSA 72.63, QED 0.63
Compound (SMILES): CCCS(=O)(=O)N(C)CCOc1ccc2c(c1)C(Cc1cccc(Cl)c1)C(NC(=O)OCC)CC2
InChIKey: SEMIYAVYWMYDNZ-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 523.1, ALogP 4.78, HBA 5, HBD 1, PSA 84.94, QED 0.46
Compound (SMILES): CCCS(=O)(=O)N(C)CCOc1ccc2c(c1)C(Cc1cccc(Cl)c1)C(N)CC2
InChIKey: SOEMZILKVSBZJJ-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 < 100 nM (pChEMBL 7)
Descriptors: MW 451.03, ALogP 3.99, HBA 4, HBD 1, PSA 72.63, QED 0.63
Compound (SMILES): CCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)c3cn(C)cn3)cc2C1Cc1cccc(Cl)c1
InChIKey: RXIFNSWHALHAPP-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 < 1000 nM (pChEMBL 6)
Descriptors: MW 547.08, ALogP 3.82, HBA 7, HBD 2, PSA 111.55, QED 0.37
Compound (SMILES): CCCS(=O)(=O)OC[C@H]1CCCN1S(=O)(=O)CCC
InChIKey: SGDCOBUEGYCZFV-LLVKDONJSA-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 < 100 nM (pChEMBL 7)
Descriptors: MW 313.44, ALogP 0.95, HBA 5, HBD 0, PSA 80.75, QED 0.62
Compound (SMILES): CCCS(=O)(=O)N1CC(Oc2ccc3c(c2)C(Cc2cccc(Cl)c2)C(N)CC3)C1
InChIKey: ZEHJDLQFSGUSOK-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 < 1000 nM (pChEMBL 6)
Descriptors: MW 449.02, ALogP 3.74, HBA 4, HBD 1, PSA 72.63, QED 0.7
Compound (SMILES): CCS(=O)(=O)CCCOc1ccc2c(c1)C(Cc1cccc(Cl)c1)C(N)CC2
InChIKey: NUKKBDWDURQAMW-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 421.99, ALogP 4.14, HBA 4, HBD 1, PSA 69.39, QED 0.65
Compound (SMILES): NC1CCc2ccc(OCCNS(=O)(=O)CCC(F)(F)F)cc2C1Cc1ccccc1
InChIKey: XSCRFCULFYNJDN-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 456.53, ALogP 3.54, HBA 4, HBD 2, PSA 81.42, QED 0.57