lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(CCO)c2)cc2ncccc12)[C@H]1CNC(=O)C1
InChIKey: AMTJDVNGOJVQTM-UKRRQHHQSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; either 0.2% BSA or 0.2% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase.MethodThe test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 366.42, ALogP 1.99, HBA 6, HBD 2, PSA 89.27, QED 0.7
Compound (SMILES): CC(=O)OCCn1cc(-c2cc(O[C@H](C)[C@H]3CNC(=O)C3)c3cccnc3c2)cn1
InChIKey: JANHARLSHSZPFC-RHSMWYFYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; either 0.2% BSA or 0.2% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase.MethodThe test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 408.46, ALogP 2.56, HBA 7, HBD 1, PSA 95.34, QED 0.6
Compound (SMILES): C[C@@H](Oc1cc(-c2ccc(C(F)F)nc2)cc2ncccc12)[C@H]1CNC(=O)C1
InChIKey: KCMATVIEFKVWOM-IUODEOHRSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; either 0.2% BSA or 0.2% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase.MethodThe test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 383.4, ALogP 4.14, HBA 4, HBD 1, PSA 64.11, QED 0.72
Compound (SMILES): CCNc1cc(-c2nccc3c(-n4cnc(-c5cnn(C)c5)c4)cccc23)ccc1C(N)=O
InChIKey: WYIVQGVKKTYFCG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 437.51, ALogP 4.02, HBA 7, HBD 2, PSA 103.65, QED 0.42
Compound (SMILES): NC(=O)c1ccc(-c2nccc3c(-c4cncc(N)c4)cccc23)cc1NC1CCC(O)CC1
InChIKey: WAVCCNXJCGIORT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 453.55, ALogP 4.36, HBA 6, HBD 4, PSA 127.15, QED 0.36
Compound (SMILES): CCNc1cc(-c2cc(C(F)(F)F)nc3c(-n4cnc(-c5cnn(C)c5)c4)cccc23)ccc1C(N)=O
InChIKey: KPRZTVLAQJITGD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 505.5, ALogP 5.04, HBA 7, HBD 2, PSA 103.65, QED 0.34
Compound (SMILES): Cn1cc(-c2cn(-c3cccc4c(-c5ccc(C(N)=O)c(N)c5)nc(C(F)(F)F)nc34)cn2)cn1
InChIKey: LFSFXECXGVBSLN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 478.44, ALogP 3.58, HBA 8, HBD 2, PSA 130.53, QED 0.38
Compound (SMILES): CC(C)(C)Nc1cc(-c2cc(C(F)(F)F)nc3c(-c4cnc5ccccc5c4)cccc23)ccc1C(N)=O
InChIKey: ZMWYOXFRYYHINF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 514.55, ALogP 7.45, HBA 4, HBD 2, PSA 80.9, QED 0.26
Compound (SMILES): NC(=O)c1ccc(-c2nccc3c(-c4cnc5ccccc5c4)cccc23)cc1NC1CCC(O)CC1
InChIKey: OTRZYGWFYVXQGT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 488.59, ALogP 5.93, HBA 5, HBD 3, PSA 101.13, QED 0.28
Compound (SMILES): Cc1cc2c(-c3cnc4ccccc4c3)cccc2c(-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)n1
InChIKey: DKHAAKIALVRNOW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 502.62, ALogP 6.24, HBA 5, HBD 3, PSA 101.13, QED 0.26
Compound (SMILES): Cc1cc2c(-c3cnc4ccccc4c3)cccc2c(-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)[n+]1[O-]
InChIKey: UIWINDCTKDSADB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 518.62, ALogP 5.48, HBA 5, HBD 3, PSA 115.18, QED 0.21
Compound (SMILES): Cc1ccc2ncc(-c3cccc4c(-c5ccc(C(N)=O)c(NC6CCC(O)CC6)c5)nccc34)cc2c1
InChIKey: XPAJGELWIRJNTJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 502.62, ALogP 6.24, HBA 5, HBD 3, PSA 101.13, QED 0.26
Compound (SMILES): Cc1ccc2cc(-c3cccc4c(-c5ccc(C(N)=O)c(NC6CCC(O)CC6)c5)nccc34)cnc2c1
InChIKey: GHAFOARXIMCLHU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 502.62, ALogP 6.24, HBA 5, HBD 3, PSA 101.13, QED 0.26
Compound (SMILES): NC(=O)c1ccc(-c2nccc3c(-c4cnc5nc[nH]c5c4)cccc23)cc1NC1CCC(O)CC1
InChIKey: PONIXAVFNKQQJM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 478.56, ALogP 4.65, HBA 6, HBD 4, PSA 129.81, QED 0.29
Compound (SMILES): NC(=O)c1ccc(-c2nccc3c(-c4cnc5nccnc5c4)cccc23)cc1NC1CCC(O)CC1
InChIKey: YKOFXEGNKZSUHG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 490.57, ALogP 4.72, HBA 7, HBD 3, PSA 126.91, QED 0.33
Compound (SMILES): NC(=O)c1ccc(-c2nccc3c(-c4cnc5[nH]ccc5c4)cccc23)cc1NC1CCC(O)CC1
InChIKey: SJALSQINEPGKFJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 477.57, ALogP 5.26, HBA 5, HBD 4, PSA 116.92, QED 0.28
Compound (SMILES): NC(=O)c1ccc(-c2nccc3c(-c4cccnc4)cccc23)cc1NC1CCC(O)CC1
InChIKey: LUXRLAQDJGRWSH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 438.53, ALogP 4.78, HBA 5, HBD 3, PSA 101.13, QED 0.42
Compound (SMILES): NC(=O)c1ccc(-c2nccc3c(-c4cncc(CO)c4)cccc23)cc1NC1CCC(O)CC1
InChIKey: ILBVWEFJKFFTQM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 468.56, ALogP 4.27, HBA 6, HBD 4, PSA 121.36, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)NCCc1cncc(-c2cccc3c(-c4ccc(C(N)=O)c(NC5CCC(O)CC5)c4)nccc23)c1
InChIKey: ITZHHUREOXWNCE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 581.72, ALogP 5.85, HBA 7, HBD 4, PSA 139.46, QED 0.2
Compound (SMILES): COc1cncc(-c2cccc3c(-c4ccc(C(N)=O)c(NC5CCC(O)CC5)c4)nccc23)c1
InChIKey: RDIRFFHAYUPGNC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 468.56, ALogP 4.79, HBA 6, HBD 3, PSA 110.36, QED 0.38
Compound (SMILES): NC(=O)c1ccc(-c2nccc3c(-n4cnc(-c5ccncc5)c4)cccc23)cc1NC1CCC(O)CC1
InChIKey: AEUFJHSKOGRQQX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 504.59, ALogP 4.96, HBA 7, HBD 3, PSA 118.95, QED 0.3
Compound (SMILES): CC(=O)Nc1cncc(-c2cccc3c(-c4ccc(C(N)=O)c(NC5CCC(O)CC5)c4)nccc23)c1
InChIKey: HRNMEDIKSIGDJO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 495.58, ALogP 4.74, HBA 6, HBD 4, PSA 130.23, QED 0.31
Compound (SMILES): NC(=O)c1ccc(-c2nccc3c(-c4cncc(NC(=O)CO)c4)cccc23)cc1NC1CCC(O)CC1
InChIKey: CNAVLQRGURYBLU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 511.58, ALogP 3.71, HBA 7, HBD 5, PSA 150.46, QED 0.25
Compound (SMILES): NC(=O)c1ccc(-c2nc(CN3CCOCC3)cc3c(-c4cnc5ccccc5c4)cccc23)cc1NC1CCC(O)CC1
InChIKey: PHIKMEYCPXIXMK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 587.72, ALogP 5.76, HBA 7, HBD 3, PSA 113.6, QED 0.22
Compound (SMILES): NC(=O)c1ccc(-c2nccc3c(-n4cnc(-c5cccnc5)c4)cccc23)cc1NC1CCC(O)CC1
InChIKey: QIWBDCQMEVCAAD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 504.59, ALogP 4.96, HBA 7, HBD 3, PSA 118.95, QED 0.3
Compound (SMILES): NCC(=O)OC1CCC(Nc2cc(-c3nccc4c(-c5cnc6ccccc6c5)cccc34)ccc2C(N)=O)CC1
InChIKey: ASGXGJAAAOIZHR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 545.64, ALogP 5.44, HBA 7, HBD 3, PSA 133.22, QED 0.23
Compound (SMILES): CNc1cncc(-c2cccc3c(-c4ccc(C(N)=O)c(NC5CCC(O)CC5)c4)nccc23)c1
InChIKey: KGZBVNXAAYIYRI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 467.57, ALogP 4.82, HBA 6, HBD 4, PSA 113.16, QED 0.32
Compound (SMILES): CCCNc1cncc(-c2cccc3c(-c4ccc(C(N)=O)c(NC5CCC(O)CC5)c4)nccc23)c1
InChIKey: KXTGUJHCNYAORF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 495.63, ALogP 5.6, HBA 6, HBD 4, PSA 113.16, QED 0.25
Compound (SMILES): CN(CCO)CNC(=O)c1ccc(-c2nccc3c(-c4cnc5ccccc5c4)cccc23)cc1NC1CCC(O)CC1
InChIKey: SHNRQYGLEQIEQR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 575.71, ALogP 5.44, HBA 7, HBD 4, PSA 110.61, QED 0.17
Compound (SMILES): CN(C)CNC(=O)c1ccc(-c2nccc3c(-c4cnc5ccccc5c4)cccc23)cc1NC1CCC(O)CC1
InChIKey: KOOIWZMPFXLUDT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 545.69, ALogP 6.08, HBA 6, HBD 3, PSA 90.38, QED 0.21
Compound (SMILES): NC(=O)c1ccc(-c2nccc3c(-c4cnc5cc[nH]c5c4)cccc23)cc1NC1CCC(O)CC1
InChIKey: RWVRZPSTTNVRDP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 477.57, ALogP 5.26, HBA 5, HBD 4, PSA 116.92, QED 0.28
Compound (SMILES): Cc1nc2ncc(-c3cccc4c(-c5ccc(C(N)=O)c(NC6CCC(O)CC6)c5)nccc34)cc2[nH]1
InChIKey: AOCBVDVKSKSUJC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 492.58, ALogP 4.96, HBA 6, HBD 4, PSA 129.81, QED 0.27
Compound (SMILES): CCc1nc2ncc(-c3cccc4c(-c5ccc(C(N)=O)c(NC6CCC(O)CC6)c5)nccc34)cc2[nH]1
InChIKey: VLIACZLGOUUQGV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 506.61, ALogP 5.22, HBA 6, HBD 4, PSA 129.81, QED 0.25
Compound (SMILES): NC(=O)c1ccc(-c2nccc3c(-c4cncnc4)cccc23)cc1NC1CCC(O)CC1
InChIKey: CDBMWCPPGNGSGX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 439.52, ALogP 4.17, HBA 6, HBD 3, PSA 114.02, QED 0.43
Compound (SMILES): NC(=O)c1ccc(-c2nccc3c(-c4cnc5cc(C=O)ccc5c4)cccc23)cc1NC1CCC(O)CC1
InChIKey: NBAKDEUZEIQKOU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 516.6, ALogP 5.74, HBA 6, HBD 3, PSA 118.2, QED 0.25
Compound (SMILES): Cn1cc(-c2cn(-c3cccc4c(-c5ccc(C(N)=O)c(NC6CCC(O)CC6)c5)nccc34)cn2)cn1
InChIKey: SLPDOVRTRSBKIR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 507.6, ALogP 4.3, HBA 8, HBD 3, PSA 123.88, QED 0.31
Compound (SMILES): NC(=O)c1ccc(-c2nccc3c(-c4cnc5ccc(CN6CCOCC6)cc5c4)cccc23)cc1NC1CCC(O)CC1
InChIKey: QKMLSRDRDJPSSZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 587.72, ALogP 5.76, HBA 7, HBD 3, PSA 113.6, QED 0.22
Compound (SMILES): CC(C)Cn1cc(-c2cn(-c3cccc4c(-c5ccc(C(N)=O)c(NC6CCC(O)CC6)c5)nccc34)cn2)cn1
InChIKey: AXRAABVNMCWBRR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 549.68, ALogP 5.42, HBA 8, HBD 3, PSA 123.88, QED 0.24
Compound (SMILES): CC(C)n1cc(-c2cn(-c3cccc4c(-c5ccc(C(N)=O)c(NC6CCC(O)CC6)c5)nccc34)cn2)cn1
InChIKey: BPVOCZLGXDRXRC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: AlphaScreen Competitive Assay: HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.).
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 535.65, ALogP 5.35, HBA 8, HBD 3, PSA 123.88, QED 0.26