lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2cn(-c3cccc4c(-c5ccc(C(N)=O)c(NC(C)(C)C)c5)nccc34)cn2)cn1
InChIKey: VHYUHPIVACZXLZ-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 465.56, ALogP 4.8, HBA 7, HBD 2, PSA 103.65, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc(C(N)=O)c(NC(C)(C)C)c2)c2cccc(-n3cnc(-c4cnn(C)c4)c3)c2n1
InChIKey: BSPKMMVQCJYWOU-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.59, ALogP 5.11, HBA 7, HBD 2, PSA 103.65, QED 0.36
Compound (SMILES): COCCNc1cc(-c2nc(C)cc3c(-n4cnc(-c5cnn(C)c5)c4)cccc23)ccc1C(N)=O
InChIKey: CMEXSYQPRAWSDT-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 481.56, ALogP 3.95, HBA 8, HBD 2, PSA 112.88, QED 0.32
Compound (SMILES): Cc1ccc(-c2cn(-c3cccc4c(-c5ccc(C(N)=O)c(NC(C)(C)C)c5)cc(C(F)(F)F)nc34)cn2)cn1
InChIKey: ZSHGJUGFNDEURE-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 544.58, ALogP 6.79, HBA 6, HBD 2, PSA 98.72, QED 0.25
Compound (SMILES): Cc1ccc(-c2cn(-c3cccc4c(-c5ccc(C(N)=O)cc5C)cc(C(F)(F)F)nc34)cn2)cn1
InChIKey: LEAOKZFACYRACQ-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 487.49, ALogP 5.88, HBA 5, HBD 1, PSA 86.69, QED 0.34
Compound (SMILES): Cc1cc(-c2ccc(C(N)=O)c(N)c2)c2cccc(-n3cnc(-c4cnn(C)c4)c3)c2n1
InChIKey: UBJFBGSHGQBQNY-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 423.48, ALogP 3.48, HBA 7, HBD 2, PSA 117.64, QED 0.43
Compound (SMILES): Cc1cc(-c2ccc(C(N)=O)cc2C)c2cccc(-n3cnc(-c4cnn(C)c4)c3)c2n1
InChIKey: XAFXANMVFAPYEK-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 422.49, ALogP 4.2, HBA 6, HBD 1, PSA 91.62, QED 0.47
Compound (SMILES): CCc1cc(-c2ccc(C(N)=O)c(NC(C)(C)C)c2)c2cccc(-n3cnc(-c4cnn(C)c4)c3)c2n1
InChIKey: CRWLGCZGFZBTLW-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 493.62, ALogP 5.36, HBA 7, HBD 2, PSA 103.65, QED 0.33
Compound (SMILES): CCc1cc(-c2ccc(C(N)=O)c(N)c2)c2cccc(-n3cnc(-c4cnn(C)c4)c3)c2n1
InChIKey: BTDUQRCWFLOBIF-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 437.51, ALogP 3.73, HBA 7, HBD 2, PSA 117.64, QED 0.41
Compound (SMILES): Cn1cc(-c2cn(-c3cccc4c(-c5ccc(C(N)=O)c(NC(C)(C)C)c5)cc(C5CC5)nc34)cn2)cn1
InChIKey: WHTGQHZESDTNLZ-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 505.63, ALogP 5.67, HBA 7, HBD 2, PSA 103.65, QED 0.31
Compound (SMILES): Cn1cc(-c2cn(-c3cccc4c(-c5ccc(C(N)=O)c(N)c5)cc(C5CC5)nc34)cn2)cn1
InChIKey: XSEMRSSPNPVXTD-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 449.52, ALogP 4.05, HBA 7, HBD 2, PSA 117.64, QED 0.39
Compound (SMILES): CC(C)(C)Nc1cc(-c2cc(C(F)(F)F)nc3c(-n4cnc(-c5ccccc5)c4)cccc23)ccc1C(N)=O
InChIKey: HUHJCJQZJROQFJ-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 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 529.57, ALogP 7.08, HBA 5, HBD 2, PSA 85.83, QED 0.25
Compound (SMILES): NC(=O)c1ccc(-c2cc(C(F)(F)F)nc3c(-n4cnc(-c5ccccc5)c4)cccc23)cc1N
InChIKey: RAQMIOMWTDEDHO-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 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 473.46, ALogP 5.45, HBA 5, HBD 2, PSA 99.82, QED 0.34
Compound (SMILES): CC(C)OCCNc1cc(-c2cc(C(F)(F)F)nc3c(-n4cnc(-c5ccccc5)c4)cccc23)ccc1C(N)=O
InChIKey: RJTXKXUAJDHTRZ-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 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 559.59, ALogP 6.71, HBA 6, HBD 2, PSA 95.06, QED 0.2
Compound (SMILES): NC(=O)c1ccc(-c2cc(C(F)(F)F)nc3c(-c4cnc5ccccc5c4)cccc23)cc1N
InChIKey: FUFPXHICMSVTTI-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 458.44, ALogP 5.82, HBA 4, HBD 2, PSA 94.89, QED 0.33
Compound (SMILES): CC(C)OCCNc1cc(-c2cc(C(F)(F)F)nc3c(-c4cnc5ccccc5c4)cccc23)ccc1C(N)=O
InChIKey: ODIGTGLPHFVDJX-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 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 544.58, ALogP 7.07, HBA 5, HBD 2, PSA 90.13, QED 0.2
Compound (SMILES): CC(C)c1cc(-c2ccc(C(N)=O)c(NC(C)(C)C)c2)c2cccc(-n3cnc(-c4cnn(C)c4)c3)c2n1
InChIKey: LWGLHEASBNBDPY-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 507.64, ALogP 5.92, HBA 7, HBD 2, PSA 103.65, QED 0.3
Compound (SMILES): CC(C)c1cc(-c2ccc(C(N)=O)c(N)c2)c2cccc(-n3cnc(-c4cnn(C)c4)c3)c2n1
InChIKey: RPPWPEAQPPQJMZ-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 451.53, ALogP 4.29, HBA 7, HBD 2, PSA 117.64, QED 0.39
Compound (SMILES): NC(=O)c1ccc(-c2nc(C(F)(F)F)nc3c(-c4cnc5ccccc5c4)cccc23)cc1NC1CCC(O)CC1
InChIKey: NYVPJABYVISEHY-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 557.58, ALogP 6.35, HBA 6, HBD 3, PSA 114.02, QED 0.23
Compound (SMILES): NC(=O)c1ccc(-c2nc(C3CC3)nc3c(-c4cnc5ccccc5c4)cccc23)cc1NC1CCC(O)CC1
InChIKey: QPABQAUQSDQLEN-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 529.64, ALogP 6.2, HBA 6, HBD 3, PSA 114.02, QED 0.24
Compound (SMILES): NC(=O)c1ccc(-c2ccnc3c(-c4cnc5ccccc5c4)cccc23)cc1NC1CCC(O)CC1
InChIKey: YIVWGFSEBIRQAJ-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 488.59, ALogP 5.93, HBA 5, HBD 3, PSA 101.13, QED 0.28
Compound (SMILES): Cc1ccc(-c2cn(-c3cccc4c(-c5ccc(C(N)=O)c(N)c5)cc(C(F)(F)F)nc34)cn2)cn1
InChIKey: JEHCVYIWASHNRF-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 488.47, ALogP 5.16, HBA 6, HBD 2, PSA 112.71, QED 0.34
Compound (SMILES): CCNc1cc(-c2cccc3c(-n4cnc(-c5cnn(C)c5)c4)ccnc23)ccc1C(N)=O
InChIKey: XCLQMKUAWAIEPT-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 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 437.51, ALogP 4.02, HBA 7, HBD 2, PSA 103.65, QED 0.42
Compound (SMILES): CCc1cc(-c2ccc(C(N)=O)c(N)c2)c2cccc(-c3cnc4ccccc4c3)c2n1
InChIKey: HYNJOWSERSUBLU-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 418.5, ALogP 5.36, HBA 4, HBD 2, PSA 94.89, QED 0.38
Compound (SMILES): CC(C)c1cc(-c2ccc(C(N)=O)c(N)c2)c2cccc(-c3cnc4ccccc4c3)c2n1
InChIKey: UHDODIMFYAVDTK-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 432.53, ALogP 5.92, HBA 4, HBD 2, PSA 94.89, QED 0.34
Compound (SMILES): CCc1cc(-c2ccc(C(N)=O)c(N)c2)c2cccc(-n3cnc(-c4cccnc4)c3)c2n1
InChIKey: WERLZJSJTSMZOR-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 434.5, ALogP 4.39, HBA 6, HBD 2, PSA 112.71, QED 0.4
Compound (SMILES): CC(C)c1cc(-c2ccc(C(N)=O)c(N)c2)c2cccc(-n3cnc(-c4cccnc4)c3)c2n1
InChIKey: OWMUBESFOMTHRV-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 448.53, ALogP 4.95, HBA 6, HBD 2, PSA 112.71, QED 0.37
Compound (SMILES): CCc1cc(-c2ccc(C(N)=O)c(N)c2)c2cccc(-n3cnc(-c4ccc(C)nc4)c3)c2n1
InChIKey: LLAKTJDJWYDZIA-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 448.53, ALogP 4.7, HBA 6, HBD 2, PSA 112.71, QED 0.38
Compound (SMILES): Cc1ccc(-c2cn(-c3cccc4c(-c5ccc(C(N)=O)c(N)c5)cc(C(C)C)nc34)cn2)cn1
InChIKey: HGWAVUNZHYQSGA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.56, ALogP 5.26, HBA 6, HBD 2, PSA 112.71, QED 0.35
Compound (SMILES): CC(C)(C)Nc1cc(-c2nccc3c(-c4cnc5ccccc5c4)cccc23)ccc1C(N)=O
InChIKey: YHZMMCGYHFAFEJ-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 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 446.55, ALogP 6.43, HBA 4, HBD 2, PSA 80.9, QED 0.33
Compound (SMILES): CC(C)(C)Nc1cc(-c2nccc3c(-n4cnc(-c5cccnc5)c4)cccc23)ccc1C(N)=O
InChIKey: VOHPZHIGJGZVBS-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 462.56, ALogP 5.46, HBA 6, HBD 2, PSA 98.72, QED 0.36
Compound (SMILES): Cn1cc(-c2cn(-c3cccc4c(-c5ccc(C(N)=O)c(N)c5)nccc34)cn2)cn1
InChIKey: ZVRGZHAONTYKGK-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 409.45, ALogP 3.17, HBA 7, HBD 2, PSA 117.64, QED 0.44
Compound (SMILES): CC(C)c1cc(-c2ccc(C(N)=O)c(N)c2)c2cccc(-n3cnc(-c4ccc[n+]([O-])c4)c3)c2n1
InChIKey: HQZAANSGLSMEOW-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 464.53, ALogP 4.19, HBA 6, HBD 2, PSA 126.76, QED 0.23
Compound (SMILES): Cn1cc(-c2cn(-c3cccc4c(-c5ccc(C(N)=O)c(NC(C)(C)C)c5)ccnc34)cn2)cn1
InChIKey: JVWLCIIBEVQMKB-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 465.56, ALogP 4.8, HBA 7, HBD 2, PSA 103.65, QED 0.39
Compound (SMILES): CC(C)(C)Nc1cc(-c2ccnc3c(-n4cnc(-c5cccnc5)c4)cccc23)ccc1C(N)=O
InChIKey: SMKMBURYRXMLAI-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 462.56, ALogP 5.46, HBA 6, HBD 2, PSA 98.72, QED 0.36
Compound (SMILES): Cn1cc(-c2cn(-c3cccc4c(-c5ccc(C(N)=O)c(N)c5)ccnc34)cn2)cn1
InChIKey: XXAVQZMHXSKTGI-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 409.45, ALogP 3.17, HBA 7, HBD 2, PSA 117.64, QED 0.44
Compound (SMILES): NC(=O)c1ccc(-c2ccnc3c(-n4cnc(-c5cccnc5)c4)cccc23)cc1N
InChIKey: UVHMQOYZICELAQ-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 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 406.45, ALogP 3.83, HBA 6, HBD 2, PSA 112.71, QED 0.44
Compound (SMILES): NC(=O)c1ccc(-c2cccc3c(-c4cnc5ccccc5c4)nccc23)cc1NC1CCC(O)CC1
InChIKey: DPNOIIZCZUCJHX-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.59, ALogP 5.93, HBA 5, HBD 3, PSA 101.13, QED 0.28
Compound (SMILES): NC(=O)c1ccc(-c2cccc3c(-c4cnc5ccccc5c4)ncnc23)cc1NC1CCC(O)CC1
InChIKey: YCTRYRARKXIOGZ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.58, ALogP 5.33, HBA 6, HBD 3, PSA 114.02, QED 0.31