lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CC(n2ncc(Cl)c(Cl)c2=O)CC(C)(C)C1
InChIKey: DFIVWRVLJYNACC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Radioligand Binding Assay: Plasma membranes prepared from HEK 293 EBNA cells transfected with human CB1 or CB2 cannabinoid receptors (3.7 or 3.3 .mu.mol/mg protein, receptor concentration; PerkinElmer) were used for the radioligand binding studies. The composition of incubation buffer for CB1 assay was 50 mM Tris base, 2.5 mM EDTA, 5 mM MgCl.sub.2 and 0.5 mg/ml fatty acid free BSA and for CB2 assay was 50 mM Tris base, 2.5 mM EGTA, 5 mM MgCl.sub.2 and 1 mg/ml fatty acid free BSA; pH was adjusted to 7.4 by adding 1N HCl. Plasma membranes were diluted with incubation buffer to provide a final protein concentration of 2.4 .mu.g (CB1) or 8 .mu.g (CB2) per well in non-binding surface polystyrene 96-well assay plates (Corning). Compound solutions were prepared in silanized glass tubes and dispensed using pipette tips with SUPERSLIK.TM. surface. Competition studies were performed using a final concentration of 0.72 nM [.sup.3H]-CP 55,940 (100-180 Ci/mmol, specific activity; PerkinElmer) against test compounds.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.23, ALogP 4.33, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): CNc1cnn(C2CC(C)(C)CC(C)(C)C2)c(=O)c1Cl
InChIKey: HJNDHOPNLQLLID-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assay: Plasma membranes prepared from HEK 293 EBNA cells transfected with human CB1 or CB2 cannabinoid receptors (3.7 or 3.3 .mu.mol/mg protein, receptor concentration; PerkinElmer) were used for the radioligand binding studies. The composition of incubation buffer for CB1 assay was 50 mM Tris base, 2.5 mM EDTA, 5 mM MgCl.sub.2 and 0.5 mg/ml fatty acid free BSA and for CB2 assay was 50 mM Tris base, 2.5 mM EGTA, 5 mM MgCl.sub.2 and 1 mg/ml fatty acid free BSA; pH was adjusted to 7.4 by adding 1N HCl. Plasma membranes were diluted with incubation buffer to provide a final protein concentration of 2.4 .mu.g (CB1) or 8 .mu.g (CB2) per well in non-binding surface polystyrene 96-well assay plates (Corning). Compound solutions were prepared in silanized glass tubes and dispensed using pipette tips with SUPERSLIK.TM. surface. Competition studies were performed using a final concentration of 0.72 nM [.sup.3H]-CP 55,940 (100-180 Ci/mmol, specific activity; PerkinElmer) against test compounds.
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 297.83, ALogP 3.72, HBA 4, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): CN(C)c1cnn(C2CC(C)(C)CC(C)(C)C2)c(=O)c1Cl
InChIKey: GJTFBGFCXVODMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Radioligand Binding Assay: Plasma membranes prepared from HEK 293 EBNA cells transfected with human CB1 or CB2 cannabinoid receptors (3.7 or 3.3 .mu.mol/mg protein, receptor concentration; PerkinElmer) were used for the radioligand binding studies. The composition of incubation buffer for CB1 assay was 50 mM Tris base, 2.5 mM EDTA, 5 mM MgCl.sub.2 and 0.5 mg/ml fatty acid free BSA and for CB2 assay was 50 mM Tris base, 2.5 mM EGTA, 5 mM MgCl.sub.2 and 1 mg/ml fatty acid free BSA; pH was adjusted to 7.4 by adding 1N HCl. Plasma membranes were diluted with incubation buffer to provide a final protein concentration of 2.4 .mu.g (CB1) or 8 .mu.g (CB2) per well in non-binding surface polystyrene 96-well assay plates (Corning). Compound solutions were prepared in silanized glass tubes and dispensed using pipette tips with SUPERSLIK.TM. surface. Competition studies were performed using a final concentration of 0.72 nM [.sup.3H]-CP 55,940 (100-180 Ci/mmol, specific activity; PerkinElmer) against test compounds.
Measurement: IC50 = 1023 nM (pChEMBL 5.989999771118164)
Descriptors: MW 311.86, ALogP 3.74, HBA 4, HBD 0, PSA 38.13, QED 0.83
Compound (SMILES): CCCNc1cnn(C2CC(C)(C)CC(C)(C)C2)c(=O)c1Cl
InChIKey: YMCXJOJJPKTDCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assay: Plasma membranes prepared from HEK 293 EBNA cells transfected with human CB1 or CB2 cannabinoid receptors (3.7 or 3.3 pmol/mg protein, receptor concentration; PerkinElmer) were used for the radioligand binding studies. The composition of incubation buffer for CB1 assay was 50 mM Tris base, 2.5 mM EDTA, 5 mM MgCl2 and 0.5 mg/ml fatty acid free BSA and for CB2 assay was 50 mM Tris base, 2.5 mM EGTA, 5 mM MgCl2 and 1 mg/ml fatty acid free BSA; pH was adjusted to 7.4 by adding 1N HCl. Plasma membranes were diluted with incubation buffer to provide a final protein concentration of 2.4 μg (CB1) or 8 μg (CB2) per well in non-binding surface polystyrene 96-well assay plates (Corning). Compound solutions were prepared in silanized glass tubes and dispensed using pipette tips with SUPERSLIK¿ surface. Competition studies were performed using a final concentration of 0.72 nM [3H]-CP 55,940 (100-180 Ci/mmol, specific activity; PerkinElmer) against test compounds. Non-specific binding was determined using 10 uM of unlabeled CP 55,940. Incubations were performed in 96-well assay plates at a final volume of 200 ul for 90 min (CB1) or 60 min (CB2) at room temperature. Binding reactions were terminated by the addition of ice-cold incubation buffer and rapid filtration through a glass fiber filter using a cell harvester (Inotech). This was followed by 8 additional washes. The glass fiber filter (0.26 mm thickness, 1-1.5 um retention; Inotech) was presoaked in cold incubation buffer containing 0.05% polyethylenimine. The filters were oven-dried at 50° C. for 60 min and counting performed using a Beckman Coulter LS 6500 Multi-Purpose Scintillation Counter (Beckman-Coulter). Binding was determined in duplicate for at least 4 separate experiments.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 325.88, ALogP 4.5, HBA 4, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): CNc1cnn(C2CC(C)(C)CC(C)(C)C2)c(=O)c1
InChIKey: RUTICLNESJNANB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assay: Plasma membranes prepared from HEK 293 EBNA cells transfected with human CB1 or CB2 cannabinoid receptors (3.7 or 3.3 .mu.mol/mg protein, receptor concentration; PerkinElmer) were used for the radioligand binding studies. The composition of incubation buffer for CB1 assay was 50 mM Tris base, 2.5 mM EDTA, 5 mM MgCl.sub.2 and 0.5 mg/ml fatty acid free BSA and for CB2 assay was 50 mM Tris base, 2.5 mM EGTA, 5 mM MgCl.sub.2 and 1 mg/ml fatty acid free BSA; pH was adjusted to 7.4 by adding 1N HCl. Plasma membranes were diluted with incubation buffer to provide a final protein concentration of 2.4 .mu.g (CB1) or 8 .mu.g (CB2) per well in non-binding surface polystyrene 96-well assay plates (Corning). Compound solutions were prepared in silanized glass tubes and dispensed using pipette tips with SUPERSLIK.TM. surface. Competition studies were performed using a final concentration of 0.72 nM [.sup.3H]-CP 55,940 (100-180 Ci/mmol, specific activity; PerkinElmer) against test compounds.
Measurement: IC50 = 2089 nM (pChEMBL 5.679999828338623)
Descriptors: MW 263.38, ALogP 3.06, HBA 4, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): CN(C)c1cnn(C2CC(C)(C)CC(C)(C)C2)c(=O)c1
InChIKey: RRGCPYXJKNQKLO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Radioligand Binding Assay: Plasma membranes prepared from HEK 293 EBNA cells transfected with human CB1 or CB2 cannabinoid receptors (3.7 or 3.3 .mu.mol/mg protein, receptor concentration; PerkinElmer) were used for the radioligand binding studies. The composition of incubation buffer for CB1 assay was 50 mM Tris base, 2.5 mM EDTA, 5 mM MgCl.sub.2 and 0.5 mg/ml fatty acid free BSA and for CB2 assay was 50 mM Tris base, 2.5 mM EGTA, 5 mM MgCl.sub.2 and 1 mg/ml fatty acid free BSA; pH was adjusted to 7.4 by adding 1N HCl. Plasma membranes were diluted with incubation buffer to provide a final protein concentration of 2.4 .mu.g (CB1) or 8 .mu.g (CB2) per well in non-binding surface polystyrene 96-well assay plates (Corning). Compound solutions were prepared in silanized glass tubes and dispensed using pipette tips with SUPERSLIK.TM. surface. Competition studies were performed using a final concentration of 0.72 nM [.sup.3H]-CP 55,940 (100-180 Ci/mmol, specific activity; PerkinElmer) against test compounds.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.41, ALogP 3.09, HBA 4, HBD 0, PSA 38.13, QED 0.83
Compound (SMILES): CCCNc1cnn(C2CC(C)(C)CC(C)(C)C2)c(=O)c1
InChIKey: FIDJJNCJJRGHEV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Radioligand Binding Assay: Plasma membranes prepared from HEK 293 EBNA cells transfected with human CB1 or CB2 cannabinoid receptors (3.7 or 3.3 .mu.mol/mg protein, receptor concentration; PerkinElmer) were used for the radioligand binding studies. The composition of incubation buffer for CB1 assay was 50 mM Tris base, 2.5 mM EDTA, 5 mM MgCl.sub.2 and 0.5 mg/ml fatty acid free BSA and for CB2 assay was 50 mM Tris base, 2.5 mM EGTA, 5 mM MgCl.sub.2 and 1 mg/ml fatty acid free BSA; pH was adjusted to 7.4 by adding 1N HCl. Plasma membranes were diluted with incubation buffer to provide a final protein concentration of 2.4 .mu.g (CB1) or 8 .mu.g (CB2) per well in non-binding surface polystyrene 96-well assay plates (Corning). Compound solutions were prepared in silanized glass tubes and dispensed using pipette tips with SUPERSLIK.TM. surface. Competition studies were performed using a final concentration of 0.72 nM [.sup.3H]-CP 55,940 (100-180 Ci/mmol, specific activity; PerkinElmer) against test compounds.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.44, ALogP 3.84, HBA 4, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): CC1(C)CC(n2ncc(NCCN3CCOCC3)c(Cl)c2=O)CC(C)(C)C1
InChIKey: IPKZJDRFHYSXPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Radioligand Binding Assay: Plasma membranes prepared from HEK 293 EBNA cells transfected with human CB1 or CB2 cannabinoid receptors (3.7 or 3.3 .mu.mol/mg protein, receptor concentration; PerkinElmer) were used for the radioligand binding studies. The composition of incubation buffer for CB1 assay was 50 mM Tris base, 2.5 mM EDTA, 5 mM MgCl.sub.2 and 0.5 mg/ml fatty acid free BSA and for CB2 assay was 50 mM Tris base, 2.5 mM EGTA, 5 mM MgCl.sub.2 and 1 mg/ml fatty acid free BSA; pH was adjusted to 7.4 by adding 1N HCl. Plasma membranes were diluted with incubation buffer to provide a final protein concentration of 2.4 .mu.g (CB1) or 8 .mu.g (CB2) per well in non-binding surface polystyrene 96-well assay plates (Corning). Compound solutions were prepared in silanized glass tubes and dispensed using pipette tips with SUPERSLIK.TM. surface. Competition studies were performed using a final concentration of 0.72 nM [.sup.3H]-CP 55,940 (100-180 Ci/mmol, specific activity; PerkinElmer) against test compounds.
Measurement: IC50 = 3981 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.96, ALogP 3.42, HBA 6, HBD 1, PSA 59.39, QED 0.83
Compound (SMILES): CN(C)CCNc1cnn(C2CC(C)(C)CC(C)(C)C2)c(=O)c1Cl
InChIKey: SOELXNYHIMOSBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assay: Plasma membranes prepared from HEK 293 EBNA cells transfected with human CB1 or CB2 cannabinoid receptors (3.7 or 3.3 .mu.mol/mg protein, receptor concentration; PerkinElmer) were used for the radioligand binding studies. The composition of incubation buffer for CB1 assay was 50 mM Tris base, 2.5 mM EDTA, 5 mM MgCl.sub.2 and 0.5 mg/ml fatty acid free BSA and for CB2 assay was 50 mM Tris base, 2.5 mM EGTA, 5 mM MgCl.sub.2 and 1 mg/ml fatty acid free BSA; pH was adjusted to 7.4 by adding 1N HCl. Plasma membranes were diluted with incubation buffer to provide a final protein concentration of 2.4 .mu.g (CB1) or 8 .mu.g (CB2) per well in non-binding surface polystyrene 96-well assay plates (Corning). Compound solutions were prepared in silanized glass tubes and dispensed using pipette tips with SUPERSLIK.TM. surface. Competition studies were performed using a final concentration of 0.72 nM [.sup.3H]-CP 55,940 (100-180 Ci/mmol, specific activity; PerkinElmer) against test compounds.
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 354.93, ALogP 3.65, HBA 5, HBD 1, PSA 50.16, QED 0.88
Compound (SMILES): CCCNc1cnn(C2CC(C)(C)CC(C)(C)C2)c(=O)c1Br
InChIKey: VJPAJSIYCZSRFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assay: Plasma membranes prepared from HEK 293 EBNA cells transfected with human CB1 or CB2 cannabinoid receptors (3.7 or 3.3 .mu.mol/mg protein, receptor concentration; PerkinElmer) were used for the radioligand binding studies. The composition of incubation buffer for CB1 assay was 50 mM Tris base, 2.5 mM EDTA, 5 mM MgCl.sub.2 and 0.5 mg/ml fatty acid free BSA and for CB2 assay was 50 mM Tris base, 2.5 mM EGTA, 5 mM MgCl.sub.2 and 1 mg/ml fatty acid free BSA; pH was adjusted to 7.4 by adding 1N HCl. Plasma membranes were diluted with incubation buffer to provide a final protein concentration of 2.4 .mu.g (CB1) or 8 .mu.g (CB2) per well in non-binding surface polystyrene 96-well assay plates (Corning). Compound solutions were prepared in silanized glass tubes and dispensed using pipette tips with SUPERSLIK.TM. surface. Competition studies were performed using a final concentration of 0.72 nM [.sup.3H]-CP 55,940 (100-180 Ci/mmol, specific activity; PerkinElmer) against test compounds.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 370.34, ALogP 4.61, HBA 4, HBD 1, PSA 46.92, QED 0.84
Compound (SMILES): CC1(C)CC(n2ncc(NCCN3CCOCC3)c(Br)c2=O)CC(C)(C)C1
InChIKey: LFSXWIRCSGJIBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Radioligand Binding Assay: Plasma membranes prepared from HEK 293 EBNA cells transfected with human CB1 or CB2 cannabinoid receptors (3.7 or 3.3 .mu.mol/mg protein, receptor concentration; PerkinElmer) were used for the radioligand binding studies. The composition of incubation buffer for CB1 assay was 50 mM Tris base, 2.5 mM EDTA, 5 mM MgCl.sub.2 and 0.5 mg/ml fatty acid free BSA and for CB2 assay was 50 mM Tris base, 2.5 mM EGTA, 5 mM MgCl.sub.2 and 1 mg/ml fatty acid free BSA; pH was adjusted to 7.4 by adding 1N HCl. Plasma membranes were diluted with incubation buffer to provide a final protein concentration of 2.4 .mu.g (CB1) or 8 .mu.g (CB2) per well in non-binding surface polystyrene 96-well assay plates (Corning). Compound solutions were prepared in silanized glass tubes and dispensed using pipette tips with SUPERSLIK.TM. surface. Competition studies were performed using a final concentration of 0.72 nM [.sup.3H]-CP 55,940 (100-180 Ci/mmol, specific activity; PerkinElmer) against test compounds.
Measurement: IC50 = 1862 nM (pChEMBL 5.730000019073486)
Descriptors: MW 441.41, ALogP 3.53, HBA 6, HBD 1, PSA 59.39, QED 0.76
Compound (SMILES): CCCNc1cnn(-c2cc(C)cc(C)c2)c(=O)c1Cl
InChIKey: ROXDXSMZIJVCTQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Radioligand Binding Assay: Plasma membranes prepared from HEK 293 EBNA cells transfected with human CB1 or CB2 cannabinoid receptors (3.7 or 3.3 .mu.mol/mg protein, receptor concentration; PerkinElmer) were used for the radioligand binding studies. The composition of incubation buffer for CB1 assay was 50 mM Tris base, 2.5 mM EDTA, 5 mM MgCl.sub.2 and 0.5 mg/ml fatty acid free BSA and for CB2 assay was 50 mM Tris base, 2.5 mM EGTA, 5 mM MgCl.sub.2 and 1 mg/ml fatty acid free BSA; pH was adjusted to 7.4 by adding 1N HCl. Plasma membranes were diluted with incubation buffer to provide a final protein concentration of 2.4 .mu.g (CB1) or 8 .mu.g (CB2) per well in non-binding surface polystyrene 96-well assay plates (Corning). Compound solutions were prepared in silanized glass tubes and dispensed using pipette tips with SUPERSLIK.TM. surface. Competition studies were performed using a final concentration of 0.72 nM [.sup.3H]-CP 55,940 (100-180 Ci/mmol, specific activity; PerkinElmer) against test compounds.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.78, ALogP 3.32, HBA 4, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): Cc1cc(C)cc(-n2ncc(NCCN3CCOCC3)c(Cl)c2=O)c1
InChIKey: NIHVVAYWHTUYRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assay: Plasma membranes prepared from HEK 293 EBNA cells transfected with human CB1 or CB2 cannabinoid receptors (3.7 or 3.3 .mu.mol/mg protein, receptor concentration; PerkinElmer) were used for the radioligand binding studies. The composition of incubation buffer for CB1 assay was 50 mM Tris base, 2.5 mM EDTA, 5 mM MgCl.sub.2 and 0.5 mg/ml fatty acid free BSA and for CB2 assay was 50 mM Tris base, 2.5 mM EGTA, 5 mM MgCl.sub.2 and 1 mg/ml fatty acid free BSA; pH was adjusted to 7.4 by adding 1N HCl. Plasma membranes were diluted with incubation buffer to provide a final protein concentration of 2.4 .mu.g (CB1) or 8 .mu.g (CB2) per well in non-binding surface polystyrene 96-well assay plates (Corning). Compound solutions were prepared in silanized glass tubes and dispensed using pipette tips with SUPERSLIK.TM. surface. Competition studies were performed using a final concentration of 0.72 nM [.sup.3H]-CP 55,940 (100-180 Ci/mmol, specific activity; PerkinElmer) against test compounds.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.86, ALogP 2.25, HBA 6, HBD 1, PSA 59.39, QED 0.88
Compound (SMILES): CCCNc1cnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1Cl
InChIKey: LKHROGMZUBZXNT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Radioligand Binding Assay: Plasma membranes prepared from HEK 293 EBNA cells transfected with human CB1 or CB2 cannabinoid receptors (3.7 or 3.3 .mu.mol/mg protein, receptor concentration; PerkinElmer) were used for the radioligand binding studies. The composition of incubation buffer for CB1 assay was 50 mM Tris base, 2.5 mM EDTA, 5 mM MgCl.sub.2 and 0.5 mg/ml fatty acid free BSA and for CB2 assay was 50 mM Tris base, 2.5 mM EGTA, 5 mM MgCl.sub.2 and 1 mg/ml fatty acid free BSA; pH was adjusted to 7.4 by adding 1N HCl. Plasma membranes were diluted with incubation buffer to provide a final protein concentration of 2.4 .mu.g (CB1) or 8 .mu.g (CB2) per well in non-binding surface polystyrene 96-well assay plates (Corning). Compound solutions were prepared in silanized glass tubes and dispensed using pipette tips with SUPERSLIK.TM. surface. Competition studies were performed using a final concentration of 0.72 nM [.sup.3H]-CP 55,940 (100-180 Ci/mmol, specific activity; PerkinElmer) against test compounds.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.72, ALogP 4.75, HBA 4, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): CCCNc1cnn(-c2cc(Cl)cc(Cl)c2)c(=O)c1Cl
InChIKey: XGTFHIJGWDETSN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Radioligand Binding Assay: Plasma membranes prepared from HEK 293 EBNA cells transfected with human CB1 or CB2 cannabinoid receptors (3.7 or 3.3 .mu.mol/mg protein, receptor concentration; PerkinElmer) were used for the radioligand binding studies. The composition of incubation buffer for CB1 assay was 50 mM Tris base, 2.5 mM EDTA, 5 mM MgCl.sub.2 and 0.5 mg/ml fatty acid free BSA and for CB2 assay was 50 mM Tris base, 2.5 mM EGTA, 5 mM MgCl.sub.2 and 1 mg/ml fatty acid free BSA; pH was adjusted to 7.4 by adding 1N HCl. Plasma membranes were diluted with incubation buffer to provide a final protein concentration of 2.4 .mu.g (CB1) or 8 .mu.g (CB2) per well in non-binding surface polystyrene 96-well assay plates (Corning). Compound solutions were prepared in silanized glass tubes and dispensed using pipette tips with SUPERSLIK.TM. surface. Competition studies were performed using a final concentration of 0.72 nM [.sup.3H]-CP 55,940 (100-180 Ci/mmol, specific activity; PerkinElmer) against test compounds.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.62, ALogP 4.01, HBA 4, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): CN(C)CCN(C)c1cnn(C2CC(C)(C)CC(C)(C)C2)c(=O)c1Cl
InChIKey: VTKUBMALEHEFPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assay: Plasma membranes prepared from HEK 293 EBNA cells transfected with human CB1 or CB2 cannabinoid receptors (3.7 or 3.3 .mu.mol/mg protein, receptor concentration; PerkinElmer) were used for the radioligand binding studies. The composition of incubation buffer for CB1 assay was 50 mM Tris base, 2.5 mM EDTA, 5 mM MgCl.sub.2 and 0.5 mg/ml fatty acid free BSA and for CB2 assay was 50 mM Tris base, 2.5 mM EGTA, 5 mM MgCl.sub.2 and 1 mg/ml fatty acid free BSA; pH was adjusted to 7.4 by adding 1N HCl. Plasma membranes were diluted with incubation buffer to provide a final protein concentration of 2.4 .mu.g (CB1) or 8 .mu.g (CB2) per well in non-binding surface polystyrene 96-well assay plates (Corning). Compound solutions were prepared in silanized glass tubes and dispensed using pipette tips with SUPERSLIK.TM. surface. Competition studies were performed using a final concentration of 0.72 nM [.sup.3H]-CP 55,940 (100-180 Ci/mmol, specific activity; PerkinElmer) against test compounds.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 368.95, ALogP 3.67, HBA 5, HBD 0, PSA 41.37, QED 0.79
Compound (SMILES): CCCn1ncc2c(=O)n(C3CC(C)(C)CC(C)(C)C3)ncc21
InChIKey: YVVLAXVBAYWESH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Radioligand Binding Assay: Plasma membranes prepared from HEK 293 EBNA cells transfected with human CB1 or CB2 cannabinoid receptors (3.7 or 3.3 .mu.mol/mg protein, receptor concentration; PerkinElmer) were used for the radioligand binding studies. The composition of incubation buffer for CB1 assay was 50 mM Tris base, 2.5 mM EDTA, 5 mM MgCl.sub.2 and 0.5 mg/ml fatty acid free BSA and for CB2 assay was 50 mM Tris base, 2.5 mM EGTA, 5 mM MgCl.sub.2 and 1 mg/ml fatty acid free BSA; pH was adjusted to 7.4 by adding 1N HCl. Plasma membranes were diluted with incubation buffer to provide a final protein concentration of 2.4 .mu.g (CB1) or 8 .mu.g (CB2) per well in non-binding surface polystyrene 96-well assay plates (Corning). Compound solutions were prepared in silanized glass tubes and dispensed using pipette tips with SUPERSLIK.TM. surface. Competition studies were performed using a final concentration of 0.72 nM [.sup.3H]-CP 55,940 (100-180 Ci/mmol, specific activity; PerkinElmer) against test compounds.
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 316.45, ALogP 3.78, HBA 5, HBD 0, PSA 52.71, QED 0.87
Compound (SMILES): CCCn1cc2c(=O)n(C3CC(C)(C)CC(C)(C)C3)ncc2n1
InChIKey: AVRJCVJBBAXEGT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Radioligand Binding Assay: Plasma membranes prepared from HEK 293 EBNA cells transfected with human CB1 or CB2 cannabinoid receptors (3.7 or 3.3 .mu.mol/mg protein, receptor concentration; PerkinElmer) were used for the radioligand binding studies. The composition of incubation buffer for CB1 assay was 50 mM Tris base, 2.5 mM EDTA, 5 mM MgCl.sub.2 and 0.5 mg/ml fatty acid free BSA and for CB2 assay was 50 mM Tris base, 2.5 mM EGTA, 5 mM MgCl.sub.2 and 1 mg/ml fatty acid free BSA; pH was adjusted to 7.4 by adding 1N HCl. Plasma membranes were diluted with incubation buffer to provide a final protein concentration of 2.4 .mu.g (CB1) or 8 .mu.g (CB2) per well in non-binding surface polystyrene 96-well assay plates (Corning). Compound solutions were prepared in silanized glass tubes and dispensed using pipette tips with SUPERSLIK.TM. surface. Competition studies were performed using a final concentration of 0.72 nM [.sup.3H]-CP 55,940 (100-180 Ci/mmol, specific activity; PerkinElmer) against test compounds.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.45, ALogP 3.78, HBA 5, HBD 0, PSA 52.71, QED 0.87
Compound (SMILES): CC1(C)CC(n2ncc3c(cnn3CCN3CCOCC3)c2=O)CC(C)(C)C1
InChIKey: ZDVSUHLCUSNROB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assay: Plasma membranes prepared from HEK 293 EBNA cells transfected with human CB1 or CB2 cannabinoid receptors (3.7 or 3.3 .mu.mol/mg protein, receptor concentration; PerkinElmer) were used for the radioligand binding studies. The composition of incubation buffer for CB1 assay was 50 mM Tris base, 2.5 mM EDTA, 5 mM MgCl.sub.2 and 0.5 mg/ml fatty acid free BSA and for CB2 assay was 50 mM Tris base, 2.5 mM EGTA, 5 mM MgCl.sub.2 and 1 mg/ml fatty acid free BSA; pH was adjusted to 7.4 by adding 1N HCl. Plasma membranes were diluted with incubation buffer to provide a final protein concentration of 2.4 .mu.g (CB1) or 8 .mu.g (CB2) per well in non-binding surface polystyrene 96-well assay plates (Corning). Compound solutions were prepared in silanized glass tubes and dispensed using pipette tips with SUPERSLIK.TM. surface. Competition studies were performed using a final concentration of 0.72 nM [.sup.3H]-CP 55,940 (100-180 Ci/mmol, specific activity; PerkinElmer) against test compounds.
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 387.53, ALogP 2.7, HBA 7, HBD 0, PSA 65.18, QED 0.81
Compound (SMILES): CC1(C)CC(n2ncc3nn(CCN4CCOCC4)cc3c2=O)CC(C)(C)C1
InChIKey: QOXMHGXEHCEFOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assay: Plasma membranes prepared from HEK 293 EBNA cells transfected with human CB1 or CB2 cannabinoid receptors (3.7 or 3.3 .mu.mol/mg protein, receptor concentration; PerkinElmer) were used for the radioligand binding studies. The composition of incubation buffer for CB1 assay was 50 mM Tris base, 2.5 mM EDTA, 5 mM MgCl.sub.2 and 0.5 mg/ml fatty acid free BSA and for CB2 assay was 50 mM Tris base, 2.5 mM EGTA, 5 mM MgCl.sub.2 and 1 mg/ml fatty acid free BSA; pH was adjusted to 7.4 by adding 1N HCl. Plasma membranes were diluted with incubation buffer to provide a final protein concentration of 2.4 .mu.g (CB1) or 8 .mu.g (CB2) per well in non-binding surface polystyrene 96-well assay plates (Corning). Compound solutions were prepared in silanized glass tubes and dispensed using pipette tips with SUPERSLIK.TM. surface. Competition studies were performed using a final concentration of 0.72 nM [.sup.3H]-CP 55,940 (100-180 Ci/mmol, specific activity; PerkinElmer) against test compounds.
Measurement: IC50 = 1514 nM (pChEMBL 5.820000171661377)
Descriptors: MW 387.53, ALogP 2.7, HBA 7, HBD 0, PSA 65.18, QED 0.81
Compound (SMILES): CN(C)CCn1ncc2c(=O)n(C3CC(C)(C)CC(C)(C)C3)ncc21
InChIKey: OZZTZWGBPZSXLU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Radioligand Binding Assay: Plasma membranes prepared from HEK 293 EBNA cells transfected with human CB1 or CB2 cannabinoid receptors (3.7 or 3.3 .mu.mol/mg protein, receptor concentration; PerkinElmer) were used for the radioligand binding studies. The composition of incubation buffer for CB1 assay was 50 mM Tris base, 2.5 mM EDTA, 5 mM MgCl.sub.2 and 0.5 mg/ml fatty acid free BSA and for CB2 assay was 50 mM Tris base, 2.5 mM EGTA, 5 mM MgCl.sub.2 and 1 mg/ml fatty acid free BSA; pH was adjusted to 7.4 by adding 1N HCl. Plasma membranes were diluted with incubation buffer to provide a final protein concentration of 2.4 .mu.g (CB1) or 8 .mu.g (CB2) per well in non-binding surface polystyrene 96-well assay plates (Corning). Compound solutions were prepared in silanized glass tubes and dispensed using pipette tips with SUPERSLIK.TM. surface. Competition studies were performed using a final concentration of 0.72 nM [.sup.3H]-CP 55,940 (100-180 Ci/mmol, specific activity; PerkinElmer) against test compounds.
Measurement: IC50 = 3981 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.49, ALogP 2.93, HBA 6, HBD 0, PSA 55.95, QED 0.85
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(-n3c(C)nc4ccccc43)nc12
InChIKey: RDHAGMMMWKWDCK-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 395.47, ALogP 4.9, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(-n3cnc4ccccc43)nc12
InChIKey: ASENDNABGSGXNC-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 381.44, ALogP 4.59, HBA 6, HBD 1, PSA 64.86, QED 0.48
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(-n3c(OC)nc4ccccc43)nc12
InChIKey: QRDCUJXACWQPHP-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 411.47, ALogP 4.6, HBA 7, HBD 1, PSA 74.09, QED 0.44
Compound (SMILES): COCCOc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12
InChIKey: UGNDZOQENAWXAW-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 440.51, ALogP 4.19, HBA 8, HBD 2, PSA 100.11, QED 0.35
Compound (SMILES): COc1nc2ccccc2n1-c1nc(NCc2ccccc2)c2ncsc2n1
InChIKey: PAZFYALTXJPKOL-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 388.46, ALogP 4.05, HBA 8, HBD 1, PSA 77.75, QED 0.49
Compound (SMILES): CNc1nc2ccccc2n1-c1nc(NCc2ccccc2)c2cccc(OC)c2n1
InChIKey: WWOFVMGCECLNNT-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 410.48, ALogP 4.63, HBA 7, HBD 2, PSA 76.89, QED 0.42
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(-n3c(N(C)C)nc4ccccc43)nc12
InChIKey: CXHNHFJPJJUENV-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 424.51, ALogP 4.66, HBA 7, HBD 1, PSA 68.1, QED 0.43
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(-n3c(NC(C)=O)nc4ccccc43)nc12
InChIKey: QSQCYDWVZCCMJY-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 438.49, ALogP 4.55, HBA 7, HBD 2, PSA 93.96, QED 0.4
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(-n3c(=O)[nH]c4ccccc43)nc12
InChIKey: NTSTWZGGDWDVKV-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 1068 nM (pChEMBL 5.96999979019165)
Descriptors: MW 397.44, ALogP 3.88, HBA 6, HBD 2, PSA 84.83, QED 0.47
Compound (SMILES): COc1nc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIKey: HVVDVXJCOGZSOS-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 386.46, ALogP 3.08, HBA 7, HBD 2, PSA 76.89, QED 0.55
Compound (SMILES): Cc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIKey: KEXDPSXGMWVJRT-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 ATPase in human A549 cells assessed as accumulation of K48 poly-ubiquitinated proteins incubated for 6 hrs by immunofluorescence assay
Measurement: IC50 = 15320 nM (pChEMBL 4.820000171661377)
Descriptors: MW 369.47, ALogP 3.99, HBA 5, HBD 2, PSA 54.77, QED 0.57
Compound (SMILES): Cc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: VDNCBZCZOBNUHZ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 368.48, ALogP 5.22, HBA 4, HBD 1, PSA 42.74, QED 0.54
Compound (SMILES): CCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: AKYWUJXGCGINKQ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 382.51, ALogP 5.47, HBA 4, HBD 1, PSA 42.74, QED 0.5
Compound (SMILES): NCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: MTAFCKBNFZHBAS-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 383.5, ALogP 4.37, HBA 5, HBD 2, PSA 68.76, QED 0.54
Compound (SMILES): COCCOc1cccc2c(NCc3ccccc3)nc(-n3c(OC)nc4ccccc43)nc12
InChIKey: LIEWCJHWKCVHDV-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 455.52, ALogP 4.61, HBA 8, HBD 1, PSA 83.32, QED 0.32
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(NCc2ccccc2)c2cccc(OC)c2n1
InChIKey: JLNUJNCLVHLCSZ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 409.49, ALogP 5.15, HBA 6, HBD 1, PSA 64.86, QED 0.42
Compound (SMILES): COc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: OXGXATQSXZRKSZ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 384.48, ALogP 4.92, HBA 5, HBD 1, PSA 51.97, QED 0.53
Compound (SMILES): OCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: ZPCSRBDGCVTOBE-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 384.48, ALogP 4.4, HBA 5, HBD 2, PSA 62.97, QED 0.54
Compound (SMILES): COCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: FJBXWIXSOMBRKC-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 398.51, ALogP 5.06, HBA 5, HBD 1, PSA 51.97, QED 0.49
Compound (SMILES): O=c1[nH]c2cc(-c3nnn[nH]3)ccc2c2ccccc12
InChIKey: AKNIDSUYOQTONF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Chemiluminescent PARP Assay: PARP assays are conducted using a chemiluminescent PARP assay kit (Trevigen). Briefly, reactions are performed in Histone-coated strip wells, by adding 10 microliters test compound dissolved in 1x PARP Buffer (prepared by mixing 20x PARP buffer diluted with high-purity water) and 15 microliters diluted PARP-HSA enzyme (diluted in 1x PARP buffer, 0.1 unit per well) to 25 microliters PARP cocktail (prepared from 10x PARP cocktail and 10x activated DNA, both 2.5 microliters per well and 20 microliters per well of 1x PARP buffer). The reactions are incubated at ambient temperature for 60 minutes, then the liquid was removed. After washing the wells four times with PBS (200 ul), 50 microliters of STREP-HRP (Horseradish Peroxidase) solution (diluted 500-fold in 1x Strep-Diluent) was added and the reactions were allowed to incubate for 30 minutes at ambient temperature.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 263.26, ALogP 1.86, HBA 4, HBD 2, PSA 87.32, QED 0.51
Compound (SMILES): O=C(O)c1ccc2c(c1)[nH]c(=O)c1ccncc12
InChIKey: FNBQKJSMQWRTEK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of ARC-1504 binding to CK2alpha (unknown origin) (1 to 335 residues) measured after 15 mins by fluorescence anisotropic method
Measurement: Kd = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 240.22, ALogP 1.77, HBA 3, HBD 2, PSA 83.05, QED 0.63
Compound (SMILES): COC(=O)c1ccc2c(c1)[nH]c(=O)c1ccncc12
InChIKey: OKXJYDKHLBHDPH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Chemiluminescent PARP Assay: PARP assays are conducted using a chemiluminescent PARP assay kit (Trevigen). Briefly, reactions are performed in Histone-coated strip wells, by adding 10 microliters test compound dissolved in 1x PARP Buffer (prepared by mixing 20x PARP buffer diluted with high-purity water) and 15 microliters diluted PARP-HSA enzyme (diluted in 1x PARP buffer, 0.1 unit per well) to 25 microliters PARP cocktail (prepared from 10x PARP cocktail and 10x activated DNA, both 2.5 microliters per well and 20 microliters per well of 1x PARP buffer). The reactions are incubated at ambient temperature for 60 minutes, then the liquid was removed. After washing the wells four times with PBS (200 ul), 50 microliters of STREP-HRP (Horseradish Peroxidase) solution (diluted 500-fold in 1x Strep-Diluent) was added and the reactions were allowed to incubate for 30 minutes at ambient temperature.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 254.25, ALogP 1.86, HBA 4, HBD 1, PSA 72.05, QED 0.53
Compound (SMILES): COc1cc([S+]([O-])c2ccccc2)cc2c3c(oc12)CCNC3
InChIKey: YWYGTUVVTYHDMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 327.4, ALogP 3.25, HBA 4, HBD 1, PSA 57.46, QED 0.75
Compound (SMILES): CNC(=O)C(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CN3CCCOCC3)cc2)cc1
InChIKey: USBYDKRVSGLOHB-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition Assay: To assay the activity of E. coli LpxC enzyme, LpxC was reacted with its substrate UDP-3-O-(R-3-hydroxytetradecanoyl)-N-acetylglucosamine and the amount of the reaction product was determined by quantifying the amino groups present in it.Specifically, 12.5 ng of E. coli LpxC enzyme (as acquired by preparing chromosomal DNA from E. coli, subjecting the DNA to PCR (polymerase chain reaction) using LpxC specific primers to acquire E. coli LpxC genes, incorporating the genes into a vector, and expressing the same with E. coli) was mixed with 20 .mu.mol/L of UDP-3-O-(R-3-hydroxytetradecanoyl)-N-acetylglucosamine (Wako Pure Chemical Industries, Ltd.) and the mixture was incubated at room temperature for 120 minutes. The reaction was performed in 40 mmol/L of 2-morpholinoethanesulfonic acid buffer solution (pH 6.5) supplemented with 0.02% Bridge 35 and 80 .mu.mol/L of dithiothreitol. To terminate the reaction, 0.2 mol/L of borax was added to the reaction mixture.
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 478.55, ALogP 1, HBA 6, HBD 3, PSA 111.21, QED 0.25
Compound (SMILES): CCOc1ccc(-c2ccc(C(=O)N(C)C(C(=O)NC)C(=O)NO)cc2)cc1
InChIKey: LKRPEVQIEJVUJR-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition Assay: To assay the activity of E. coli LpxC enzyme, LpxC was reacted with its substrate UDP-3-O-(R-3-hydroxytetradecanoyl)-N-acetylglucosamine and the amount of the reaction product was determined by quantifying the amino groups present in it.Specifically, 12.5 ng of E. coli LpxC enzyme (as acquired by preparing chromosomal DNA from E. coli, subjecting the DNA to PCR (polymerase chain reaction) using LpxC specific primers to acquire E. coli LpxC genes, incorporating the genes into a vector, and expressing the same with E. coli) was mixed with 20 .mu.mol/L of UDP-3-O-(R-3-hydroxytetradecanoyl)-N-acetylglucosamine (Wako Pure Chemical Industries, Ltd.) and the mixture was incubated at room temperature for 120 minutes. The reaction was performed in 40 mmol/L of 2-morpholinoethanesulfonic acid buffer solution (pH 6.5) supplemented with 0.02% Bridge 35 and 80 .mu.mol/L of dithiothreitol. To terminate the reaction, 0.2 mol/L of borax was added to the reaction mixture.
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 385.42, ALogP 1.44, HBA 5, HBD 3, PSA 107.97, QED 0.38
Compound (SMILES): CNC(=O)C(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CNC3CC3)cc2)cc1
InChIKey: CJFVJVNKNBLJTL-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition Assay: To assay the activity of E. coli LpxC enzyme, LpxC was reacted with its substrate UDP-3-O-(R-3-hydroxytetradecanoyl)-N-acetylglucosamine and the amount of the reaction product was determined by quantifying the amino groups present in it.Specifically, 12.5 ng of E. coli LpxC enzyme (as acquired by preparing chromosomal DNA from E. coli, subjecting the DNA to PCR (polymerase chain reaction) using LpxC specific primers to acquire E. coli LpxC genes, incorporating the genes into a vector, and expressing the same with E. coli) was mixed with 20 .mu.mol/L of UDP-3-O-(R-3-hydroxytetradecanoyl)-N-acetylglucosamine (Wako Pure Chemical Industries, Ltd.) and the mixture was incubated at room temperature for 120 minutes. The reaction was performed in 40 mmol/L of 2-morpholinoethanesulfonic acid buffer solution (pH 6.5) supplemented with 0.02% Bridge 35 and 80 .mu.mol/L of dithiothreitol. To terminate the reaction, 0.2 mol/L of borax was added to the reaction mixture.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 434.5, ALogP 1.03, HBA 5, HBD 4, PSA 110.77, QED 0.23