lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=Cc1c(O)ccc2nc(-c3ccc(C(=O)NCCN4CCOCC4)cc3)ccc12
InChIKey: CHMPDEPVUCSVSP-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 405.45, ALogP 2.48, HBA 6, HBD 2, PSA 91.76, QED 0.61
Compound (SMILES): O=Cc1c(O)ccc2nc(-c3cccc(C(=O)NCCN4CCOCC4)c3)ccc12
InChIKey: WQMBVXNRHWLOBH-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 < 100 nM (pChEMBL 7)
Descriptors: MW 405.45, ALogP 2.48, HBA 6, HBD 2, PSA 91.76, QED 0.61
Compound (SMILES): CC1CCN(C(=O)c2ccc(-c3ccc4c(C=O)c(O)ccc4n3)cc2)CC1
InChIKey: RILSBZPNOPMVSY-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 < 100 nM (pChEMBL 7)
Descriptors: MW 374.44, ALogP 4.29, HBA 4, HBD 1, PSA 70.5, QED 0.69
Compound (SMILES): O=Cc1c(O)ccc2nc(-c3ccc(C(=O)N4CCCC4)cc3)ccc12
InChIKey: DKESEVYNAJVWSI-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 < 100 nM (pChEMBL 7)
Descriptors: MW 346.39, ALogP 3.66, HBA 4, HBD 1, PSA 70.5, QED 0.73
Compound (SMILES): O=Cc1c(O)ccc2nc(-c3cccc(C(=O)N4CCCC4)c3)ccc12
InChIKey: PWENXWKVQOHRHQ-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 < 100 nM (pChEMBL 7)
Descriptors: MW 346.39, ALogP 3.66, HBA 4, HBD 1, PSA 70.5, QED 0.73
Compound (SMILES): O=Cc1c(O)ccc2nc(N3CCC(NC(=O)CN4CCOCC4)C3)ccc12
InChIKey: DGBJROJOPHSKNU-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 < 100 nM (pChEMBL 7)
Descriptors: MW 384.44, ALogP 0.78, HBA 7, HBD 2, PSA 95, QED 0.74
Compound (SMILES): CC(=O)NC1CCN(c2ccc3c(C=O)c(O)ccc3n2)C1
InChIKey: MCDOCTQKBWDNBQ-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 < 100 nM (pChEMBL 7)
Descriptors: MW 299.33, ALogP 1.47, HBA 5, HBD 2, PSA 82.53, QED 0.84
Compound (SMILES): CN1CCN(C(=O)c2cccc(-c3nc4ccc(O)c(C=O)c4s3)c2)CC1
InChIKey: OMBCPYUBSRTKNV-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 381.46, ALogP 2.87, HBA 6, HBD 1, PSA 73.74, QED 0.71
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3nc4ccc(O)c(C=O)c4s3)cc2)CC1
InChIKey: MARORYYSQQMIOF-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 381.46, ALogP 2.87, HBA 6, HBD 1, PSA 73.74, QED 0.71
Compound (SMILES): CN1CCN(C2CCN(c3nc4ccc(O)c(C=O)c4s3)C2)CC1
InChIKey: FKIFGYYVOWKXND-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 < 100 nM (pChEMBL 7)
Descriptors: MW 346.46, ALogP 1.64, HBA 7, HBD 1, PSA 59.91, QED 0.85
Compound (SMILES): CC(C)N1CCN(c2nc3ccc(O)c(C=O)c3s2)CC1
InChIKey: CHDQUZORSAMHLS-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 < 100 nM (pChEMBL 7)
Descriptors: MW 305.4, ALogP 2.34, HBA 6, HBD 1, PSA 56.67, QED 0.88
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3nc4ccc(O)c(C=O)c4s3)s2)CC1
InChIKey: DARUOOSZSMRULM-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 < 100 nM (pChEMBL 7)
Descriptors: MW 387.49, ALogP 2.93, HBA 7, HBD 1, PSA 73.74, QED 0.7
Compound (SMILES): CC1CCN(C(=O)c2ccc(-c3nc4ccc(O)c(C=O)c4s3)cc2)CC1
InChIKey: OPQAIYCKOILEEO-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 < 100 nM (pChEMBL 7)
Descriptors: MW 380.47, ALogP 4.35, HBA 5, HBD 1, PSA 70.5, QED 0.69
Compound (SMILES): O=Cc1c(O)ccc2nc(-c3ccc(C(=O)O)cc3)[nH]c12
InChIKey: GWLNBOMJSKUDIB-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 282.25, ALogP 2.45, HBA 4, HBD 3, PSA 103.28, QED 0.64
Compound (SMILES): COC(=O)c1ccc(-c2nc3ccc(O)c(C=O)c3[nH]2)cc1
InChIKey: DSEQJBXRSFLVFF-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 296.28, ALogP 2.53, HBA 5, HBD 2, PSA 92.28, QED 0.57
Compound (SMILES): O=Cc1c(O)ccc2nc(-c3ccc(C(=O)NCCN4CCOCC4)cc3)[nH]c12
InChIKey: UJGYHPVHERRSPE-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 < 100 nM (pChEMBL 7)
Descriptors: MW 394.43, ALogP 1.81, HBA 6, HBD 3, PSA 107.55, QED 0.55
Compound (SMILES): O=Cc1c(O)ccc2nc(-c3ccc(C(=O)N4CCOCC4)cc3)[nH]c12
InChIKey: QBOWLMZDORQDOV-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 < 100 nM (pChEMBL 7)
Descriptors: MW 351.36, ALogP 2.22, HBA 5, HBD 2, PSA 95.52, QED 0.71
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3nc4ccc(O)c(C=O)c4[nH]3)cc2)CC1
InChIKey: FXYVORVQTLDYCF-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 < 100 nM (pChEMBL 7)
Descriptors: MW 364.41, ALogP 2.14, HBA 5, HBD 2, PSA 89.53, QED 0.7
Compound (SMILES): O=Cc1c(O)ccc2nc(SCC(=O)O)[nH]c12
InChIKey: IIHOEIMBOPGXNP-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 < 100 nM (pChEMBL 7)
Descriptors: MW 252.25, ALogP 1.26, HBA 5, HBD 3, PSA 103.28, QED 0.56
Compound (SMILES): O=Cc1c(O)ccc2nc(-c3cccc(C(=O)O)c3)[nH]c12
InChIKey: JTPXNWBLUPWENT-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 < 100 nM (pChEMBL 7)
Descriptors: MW 282.25, ALogP 2.45, HBA 4, HBD 3, PSA 103.28, QED 0.64
Compound (SMILES): COC(=O)c1cccc(-c2nc3ccc(O)c(C=O)c3[nH]2)c1
InChIKey: BIUQCJSEUFUHCC-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 < 100 nM (pChEMBL 7)
Descriptors: MW 296.28, ALogP 2.53, HBA 5, HBD 2, PSA 92.28, QED 0.57
Compound (SMILES): Cc1c(-c2ccc(C(=O)N3CCOCC3)cc2)c(=O)oc2c(C=O)c(O)c(Cl)cc12
InChIKey: PBSVVZPAPIKLTK-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 427.84, ALogP 3.41, HBA 6, HBD 1, PSA 97.05, QED 0.51
Compound (SMILES): CCOC(=O)c1sc(-c2cc3ccc(O)c(C=O)c3oc2=O)nc1C
InChIKey: IUIQFAVUZQWKGW-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 < 100 nM (pChEMBL 7)
Descriptors: MW 359.36, ALogP 2.92, HBA 8, HBD 1, PSA 106.7, QED 0.43
Compound (SMILES): Cc1c(CCC(=O)N2CCOCC2)c(=O)oc2c(C=O)c(O)ccc12
InChIKey: LAMHZWZMNKTODL-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 < 100 nM (pChEMBL 7)
Descriptors: MW 345.35, ALogP 1.41, HBA 6, HBD 1, PSA 97.05, QED 0.66
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C=O)c(O)ccc12
InChIKey: CVNURXAXRUUSEQ-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 < 100 nM (pChEMBL 7)
Descriptors: MW 262.22, ALogP 1.25, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc(-c2cc3ccc(O)c(C=O)c3oc2=O)s1
InChIKey: WHMVBNUSSLIFHV-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 345.33, ALogP 2.61, HBA 8, HBD 1, PSA 106.7, QED 0.44
Compound (SMILES): CN1CCN(C(=O)c2cnc(-c3cc4ccc(O)c(C=O)c4oc3=O)s2)CC1
InChIKey: HYMVETFIXACDCR-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 < 100 nM (pChEMBL 7)
Descriptors: MW 399.43, ALogP 1.82, HBA 8, HBD 1, PSA 103.95, QED 0.53
Compound (SMILES): Cc1nc(-c2cc3ccc(O)c(C=O)c3oc2=O)sc1C(=O)N1CCN(C)CC1
InChIKey: UUCQHCUQOUCHSC-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 < 100 nM (pChEMBL 7)
Descriptors: MW 413.46, ALogP 2.13, HBA 8, HBD 1, PSA 103.95, QED 0.52
Compound (SMILES): Cc1nc(-c2cc3ccc(O)c(C=O)c3oc2=O)sc1C(=O)NCCN1CCOCC1
InChIKey: YTOFWKSMOVVHMK-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 < 100 nM (pChEMBL 7)
Descriptors: MW 443.48, ALogP 1.81, HBA 9, HBD 2, PSA 121.97, QED 0.44
Compound (SMILES): Cc1nc(-c2c(C)c3ccc(O)c(C=O)c3oc2=O)sc1C(=O)N1CCN(C)CC1
InChIKey: VKOJOFPGUXSZBC-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 427.48, ALogP 2.44, HBA 8, HBD 1, PSA 103.95, QED 0.51
Compound (SMILES): COc1cc2c(C)c(-c3ccc(C(=O)N4CCN(C)CC4)cc3)c(=O)oc2c(C=O)c1O
InChIKey: VRZUBYZPHLEMBP-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 < 100 nM (pChEMBL 7)
Descriptors: MW 436.46, ALogP 2.68, HBA 7, HBD 1, PSA 100.29, QED 0.5
Compound (SMILES): Cc1c(/C=C/C(=O)N2CCN(C)CC2)c(=O)oc2c(C=O)c(O)ccc12
InChIKey: UMDSEXSKFXFAKD-GQCTYLIASA-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 < 100 nM (pChEMBL 7)
Descriptors: MW 356.38, ALogP 1.41, HBA 6, HBD 1, PSA 91.06, QED 0.51
Compound (SMILES): COc1cc2c(C)c(-c3ccc(N4CCN(C)CC4)nc3)c(=O)oc2c(C=O)c1O
InChIKey: MFIVUCSGGPGGDT-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 < 100 nM (pChEMBL 7)
Descriptors: MW 409.44, ALogP 2.44, HBA 8, HBD 1, PSA 96.11, QED 0.52
Compound (SMILES): COc1cc2c(C)c(-c3ccc(N4CCOCC4)nc3)c(=O)oc2c(C=O)c1O
InChIKey: HHXKYMZCBTZLPD-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 396.4, ALogP 2.53, HBA 8, HBD 1, PSA 102.1, QED 0.53
Compound (SMILES): COc1cc2c(C)c(-c3ccc(N(C)C)nc3)c(=O)oc2c(C=O)c1O
InChIKey: UAASNUAPNLVMCH-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 354.36, ALogP 2.76, HBA 7, HBD 1, PSA 92.87, QED 0.57
Compound (SMILES): CCc1cc2c(C)c(-c3ccc(C(=O)NCCN4CCOCC4)cc3)c(=O)oc2c(C=O)c1O
InChIKey: YGXLKZMINCQHRU-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 464.52, ALogP 2.91, HBA 7, HBD 2, PSA 109.08, QED 0.41