lovingscience/chembl-v37-raw-activities huggingface dataset:
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 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 = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 368.95, ALogP 3.67, HBA 5, HBD 0, PSA 41.37, QED 0.79
Compound (SMILES): CCN(CC)CCNc1cnn(C2CC(C)(C)CC(C)(C)C2)c(=O)c1Cl
InChIKey: WNMFDPVDFOGTSU-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 = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 382.98, ALogP 4.43, HBA 5, HBD 1, PSA 50.16, QED 0.76
Compound (SMILES): CCCn1ncc2c(=O)n(C3CC(C)(C)CC(C)(C)C3)ncc21
InChIKey: YVVLAXVBAYWESH-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 = 17 nM (pChEMBL 7.769999980926514)
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 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 = 240 nM (pChEMBL 6.619999885559082)
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 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 = 219 nM (pChEMBL 6.659999847412109)
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 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 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 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 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 345.49, ALogP 2.93, HBA 6, HBD 0, PSA 55.95, QED 0.85
Compound (SMILES): CN(C)CCn1cc2c(=O)n(C3CC(C)(C)CC(C)(C)C3)ncc2n1
InChIKey: CAUYBKWMKASDIQ-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 = 2042 nM (pChEMBL 5.690000057220459)
Descriptors: MW 345.49, ALogP 2.93, HBA 6, HBD 0, PSA 55.95, QED 0.85
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(-n3c(C)nc(C)c3C)nc12
InChIKey: CXXFPHFYOIBUAH-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 < 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 373.46, ALogP 4.36, HBA 6, HBD 1, PSA 64.86, QED 0.56
Compound (SMILES): CCC1=NC(C)=C(C)C1c1nc(NCc2ccccc2)c2cccc(OC)c2n1
InChIKey: QZESRAUNWUPZTF-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 < 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 386.5, ALogP 5.49, HBA 5, HBD 1, PSA 59.4, QED 0.61
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(Cc3ccccc3)nc12
InChIKey: SXUYUHJBLUDGEK-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 355.44, ALogP 4.84, HBA 4, HBD 1, PSA 47.04, QED 0.54
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(CCc3ccccc3)nc12
InChIKey: WOPOHSOCASJJIG-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 < 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 369.47, ALogP 5.04, HBA 4, HBD 1, PSA 47.04, QED 0.5
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(CCC(C)C)nc12
InChIKey: KJGONNOBKNZEPH-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 4.84, HBA 4, HBD 1, PSA 47.04, QED 0.67
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(N3CCOc4ccccc43)nc12
InChIKey: IYXHYFRAECMMNU-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 398.47, ALogP 4.78, HBA 6, HBD 1, PSA 59.51, QED 0.52
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4cccc(F)c43)nc12
InChIKey: FELVYEBDDUWJPP-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 414.44, ALogP 4.31, HBA 7, HBD 2, PSA 90.88, QED 0.45
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: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
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: 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 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: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 411.47, ALogP 4.6, HBA 7, HBD 1, PSA 74.09, QED 0.44
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(Nc3ccccn3)nc12
InChIKey: VWKXSSSJRHVRRJ-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 357.42, ALogP 4.39, HBA 6, HBD 2, PSA 71.96, QED 0.53
Compound (SMILES): COc1cccc2c(NCc3nccs3)nc(-n3c(N)nc4ccccc43)nc12
InChIKey: JTSRRCFWWWDEDQ-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 < 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 403.47, ALogP 3.63, HBA 9, HBD 2, PSA 103.77, QED 0.46
Compound (SMILES): NCCOc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12
InChIKey: UEBVBXVCYOKIBR-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 425.5, ALogP 3.5, HBA 8, HBD 3, PSA 116.9, QED 0.37
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: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 440.51, ALogP 4.19, HBA 8, HBD 2, PSA 100.11, QED 0.35
Compound (SMILES): NC(=O)COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12
InChIKey: MMAACNMLSNUPDF-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 439.48, ALogP 3.03, HBA 8, HBD 3, PSA 133.97, QED 0.35
Compound (SMILES): COCc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12
InChIKey: KPCBAEXWWIODOK-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 4.31, HBA 7, HBD 2, PSA 90.88, QED 0.43
Compound (SMILES): Cc1cc2ccccc2n1-c1nc(NCc2ccccc2)c2cccc(CN)c2n1
InChIKey: JTWIIEUDMGYZGQ-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 393.49, ALogP 4.95, HBA 5, HBD 2, PSA 68.76, QED 0.44
Compound (SMILES): CN(C)Cc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12
InChIKey: PHHQAAHILAJBIP-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 < 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 423.52, ALogP 4.22, HBA 7, HBD 2, PSA 84.89, QED 0.43
Compound (SMILES): Nc1nc2ccccc2n1C1S/C(=N\Cc2ccccc2)c2ccsc2S1
InChIKey: PHZOXBONAJOQSG-XLNRJJMWSA-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 408.58, ALogP 5.62, HBA 7, HBD 1, PSA 56.2, QED 0.48
Compound (SMILES): COc1nc2ccccc2n1-c1nc(NCc2ccccc2)c2ncsc2n1
InChIKey: PAZFYALTXJPKOL-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 388.46, ALogP 4.05, HBA 8, HBD 1, PSA 77.75, QED 0.49
Compound (SMILES): Nc1nc2ccccc2n1-c1nc(NCc2ccccc2)c2nc[nH]c2n1
InChIKey: ZLYAMDXCAPIWOC-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 356.39, ALogP 2.89, HBA 7, HBD 3, PSA 110.33, QED 0.46
Compound (SMILES): Nc1nc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCC2
InChIKey: HOIRFYNVUGXAON-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 356.43, ALogP 3.5, HBA 6, HBD 2, PSA 81.65, QED 0.58
Compound (SMILES): COCc1nc(-n2c(N)nc3ccccc32)nc(NCc2ccccc2)c1C
InChIKey: NXHCDVKZTYIDIG-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 374.45, ALogP 3.46, HBA 7, HBD 2, PSA 90.88, QED 0.54
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(Nc3ncc[nH]3)nc12
InChIKey: GDXSKHHXHWOTIQ-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 3.72, HBA 6, HBD 3, PSA 87.75, 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: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
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: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
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: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
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(-c3c(N)[nH]c4ccccc34)nc12
InChIKey: FPTBEFHICZBYNN-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 4.98, HBA 5, HBD 3, PSA 88.85, QED 0.39
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(N3c4ccccc4CC3C)nc12
InChIKey: IMIUGVHXVCKIKK-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 396.49, ALogP 5.33, HBA 5, HBD 1, PSA 50.28, QED 0.49
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(N(C(N)=O)c3ccccc3)nc12
InChIKey: ULSGAQDCLYWERB-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 399.45, ALogP 4.47, HBA 5, HBD 2, PSA 93.37, QED 0.5
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(N3C(=O)Cc4ccccc43)nc12
InChIKey: XXQFIGYHDRPISU-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 396.45, ALogP 4.47, HBA 5, HBD 1, PSA 67.35, QED 0.54
Compound (SMILES): COc1cccc2c(NCc3ccco3)nc(-n3c(N)nc4ccccc43)nc12
InChIKey: IXBRYKVDDJSYJI-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 386.42, ALogP 3.76, HBA 8, HBD 2, PSA 104.02, QED 0.47
Compound (SMILES): COc1cccc2c(NCc3ccoc3)nc(-n3c(N)nc4ccccc43)nc12
InChIKey: HGEHUNNMOUWAEB-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 386.42, ALogP 3.76, HBA 8, HBD 2, PSA 104.02, QED 0.47
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: 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 397.44, ALogP 3.88, HBA 6, HBD 2, PSA 84.83, QED 0.47
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(-n3c(=O)n(C)c4ccccc43)nc12
InChIKey: SBTIKEAPAOHDFP-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 411.47, ALogP 3.89, HBA 7, HBD 1, PSA 73.97, QED 0.47
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(-n3c(CN)nc4sccc43)nc12
InChIKey: GBTXJLJWIWLIJX-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 416.51, ALogP 4.11, HBA 8, HBD 2, PSA 90.88, QED 0.43
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(-n3c(C)cc4ccccc43)nc12
InChIKey: CVWJCWDWYCCYHZ-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 394.48, ALogP 5.5, HBA 5, HBD 1, PSA 51.97, QED 0.43
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(C(C)c3ccccc3)nc12
InChIKey: KSGXSQYGCWPDRN-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 369.47, ALogP 5.4, HBA 4, HBD 1, PSA 47.04, QED 0.49
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(C3NCc4ccccc43)nc12
InChIKey: XZDGFXILSGYRDZ-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 382.47, ALogP 4.44, HBA 5, HBD 2, PSA 59.07, QED 0.53
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(C3CNc4ccccc43)nc12
InChIKey: VURNJBUQWDHKKZ-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 382.47, ALogP 4.81, HBA 5, HBD 2, PSA 59.07, QED 0.52
Compound (SMILES): COC1=Nc2ccccc2C1c1nc(NCc2ccc(F)cc2)c2cccc(OC)c2n1
InChIKey: RXQBJFQORYTZEI-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 428.47, ALogP 5.21, HBA 6, HBD 1, PSA 68.63, 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: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 3134 nM (pChEMBL 5.5)
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 human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 369.47, ALogP 3.99, HBA 5, HBD 2, PSA 54.77, QED 0.57
Compound (SMILES): Cc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCNC2
InChIKey: DJRBBIRHKSLYKC-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 369.47, ALogP 3.99, HBA 5, HBD 2, PSA 54.77, QED 0.57
Compound (SMILES): COc1nc2ccccc2n1-c1nc(NCc2ccccc2)c2c(n1)C(=O)NCC2
InChIKey: MECBMEZFWLHAFN-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 400.44, ALogP 2.72, HBA 7, HBD 2, PSA 93.96, QED 0.54
Compound (SMILES): Cc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNC2
InChIKey: XKJUTNKFMMBKTJ-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 355.45, ALogP 3.94, HBA 5, HBD 2, PSA 54.77, QED 0.58
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(C3c4ccccc4CN3C)nc12
InChIKey: BHWMMFLDSCQBHS-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 396.49, ALogP 4.79, HBA 5, HBD 1, PSA 50.28, QED 0.53
Compound (SMILES): CCc1cc2ccccc2n1-c1nc(NCc2ccccc2)c2cccc(OC)c2n1
InChIKey: WGQNSJLZSUZAOU-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 408.51, ALogP 5.76, HBA 5, HBD 1, PSA 51.97, QED 0.39
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(-n3c(OC)cc4ccccc43)nc12
InChIKey: LWZBQYKZUQLPFN-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 5.2, HBA 6, HBD 1, PSA 61.2, QED 0.42
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(-n3c(CN)cc4ccccc43)nc12
InChIKey: OBXWKKVRXSCBDV-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 409.49, ALogP 4.65, HBA 6, HBD 2, PSA 77.99, QED 0.43
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(-n3ccc4ccccc43)nc12
InChIKey: HSPOOHDZHUOUKO-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 380.45, ALogP 5.19, HBA 5, HBD 1, PSA 51.97, QED 0.46
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(-n3cc(C)c4ccccc43)nc12
InChIKey: CEXSJGNIXDVHGL-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 5.5, HBA 5, HBD 1, PSA 51.97, QED 0.43
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(-c3c(C)oc4ccccc34)nc12
InChIKey: FYCPCORDRMRSNR-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 395.46, ALogP 5.97, HBA 5, HBD 1, PSA 60.18, QED 0.4