lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Nc2ccc(F)c([C@@]3(C)N=C(N)N(C)C(=O)C3(C)C)c2)cc1C#N
InChIKey: UHPCFZPNNHTWSB-JOCHJYFZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Fluorescent-Peptide Cleavage Assay: BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 in Complex with a Hydroxyethylamine Transition-state Inhibitor, Journal of Molecular Biology 2006, 355, 249-261. The pro-enzyme was stored at 4 C. at a concentration of 70 ug/ml.A fluorescent peptide with the amino acid sequence WS EVNLD AEFRC-MR121 was synthesised and a stock solution of 1.5 mM in DMSO prepared and stored at -20 C. MR121 is a fluorophore with an excitation wavelength of 630 nm and emission wavelength of 695 nm. The MR121 fluorescence is quenched by the N-terminal tryptophan until the peptide is cleaved by BACE2.Assays were all made in a Corning 384-well black polystyrene non-binding surface microtitre plate with clear flat bottom and using a Plate:Vision (Perkin Elmer) fluorescence reader. To perform the assay an 80 nM solution of BACE2 was prepared in assay buffer.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 393.47, ALogP 3.78, HBA 5, HBD 2, PSA 94.51, QED 0.83
Compound (SMILES): COc1ccc(Nc2ccc(F)c(C3(C)N=C(N)N(C)C(=O)C3(C)C)c2)cn1
InChIKey: FCFZJECWFCAWSP-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Fluorescent-Peptide Cleavage Assay: BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 in Complex with a Hydroxyethylamine Transition-state Inhibitor, Journal of Molecular Biology 2006, 355, 249-261. The pro-enzyme was stored at 4 C. at a concentration of 70 ug/ml.A fluorescent peptide with the amino acid sequence WS EVNLD AEFRC-MR121 was synthesised and a stock solution of 1.5 mM in DMSO prepared and stored at -20 C. MR121 is a fluorophore with an excitation wavelength of 630 nm and emission wavelength of 695 nm. The MR121 fluorescence is quenched by the N-terminal tryptophan until the peptide is cleaved by BACE2.Assays were all made in a Corning 384-well black polystyrene non-binding surface microtitre plate with clear flat bottom and using a Plate:Vision (Perkin Elmer) fluorescence reader. To perform the assay an 80 nM solution of BACE2 was prepared in assay buffer.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 385.44, ALogP 3, HBA 6, HBD 2, PSA 92.84, QED 0.84
Compound (SMILES): Cc1ccc(Nc2ccc(F)c([C@@]3(C)N=C(N)N(C)C(=O)C3(C)C)c2)cn1
InChIKey: JMTUUCQFHFIXQP-HXUWFJFHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Fluorescent-Peptide Cleavage Assay: BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 in Complex with a Hydroxyethylamine Transition-state Inhibitor, Journal of Molecular Biology 2006, 355, 249-261. The pro-enzyme was stored at 4 C. at a concentration of 70 ug/ml.A fluorescent peptide with the amino acid sequence WS EVNLD AEFRC-MR121 was synthesised and a stock solution of 1.5 mM in DMSO prepared and stored at -20 C. MR121 is a fluorophore with an excitation wavelength of 630 nm and emission wavelength of 695 nm. The MR121 fluorescence is quenched by the N-terminal tryptophan until the peptide is cleaved by BACE2.Assays were all made in a Corning 384-well black polystyrene non-binding surface microtitre plate with clear flat bottom and using a Plate:Vision (Perkin Elmer) fluorescence reader. To perform the assay an 80 nM solution of BACE2 was prepared in assay buffer.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 369.44, ALogP 3.3, HBA 5, HBD 2, PSA 83.61, QED 0.87
Compound (SMILES): CN1C(=O)C(C)(C)C(C)(c2cc(Nc3ccc(OCC(F)(F)F)nc3)ccc2F)N=C1N
InChIKey: NXPOBAAAVKDOEM-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Fluorescent-Peptide Cleavage Assay: BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 in Complex with a Hydroxyethylamine Transition-state Inhibitor, Journal of Molecular Biology 2006, 355, 249-261. The pro-enzyme was stored at 4 C. at a concentration of 70 ug/ml.A fluorescent peptide with the amino acid sequence WS EVNLD AEFRC-MR121 was synthesised and a stock solution of 1.5 mM in DMSO prepared and stored at -20 C. MR121 is a fluorophore with an excitation wavelength of 630 nm and emission wavelength of 695 nm. The MR121 fluorescence is quenched by the N-terminal tryptophan until the peptide is cleaved by BACE2.Assays were all made in a Corning 384-well black polystyrene non-binding surface microtitre plate with clear flat bottom and using a Plate:Vision (Perkin Elmer) fluorescence reader. To perform the assay an 80 nM solution of BACE2 was prepared in assay buffer.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 453.44, ALogP 3.93, HBA 6, HBD 2, PSA 92.84, QED 0.67
Compound (SMILES): CN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3ccc(C(F)(F)F)nc3)ccc2F)N=C1N
InChIKey: KUJOFLZJLRFNEG-LJQANCHMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Fluorescent-Peptide Cleavage Assay: BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 in Complex with a Hydroxyethylamine Transition-state Inhibitor, Journal of Molecular Biology 2006, 355, 249-261. The pro-enzyme was stored at 4 C. at a concentration of 70 ug/ml.A fluorescent peptide with the amino acid sequence WS EVNLD AEFRC-MR121 was synthesised and a stock solution of 1.5 mM in DMSO prepared and stored at -20 C. MR121 is a fluorophore with an excitation wavelength of 630 nm and emission wavelength of 695 nm. The MR121 fluorescence is quenched by the N-terminal tryptophan until the peptide is cleaved by BACE2.Assays were all made in a Corning 384-well black polystyrene non-binding surface microtitre plate with clear flat bottom and using a Plate:Vision (Perkin Elmer) fluorescence reader. To perform the assay an 80 nM solution of BACE2 was prepared in assay buffer.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 423.41, ALogP 4.01, HBA 5, HBD 2, PSA 83.61, QED 0.73
Compound (SMILES): CN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3cncc(F)c3)ccc2F)N=C1N
InChIKey: UXZQTODWYSJNTM-LJQANCHMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Fluorescent-Peptide Cleavage Assay: BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 in Complex with a Hydroxyethylamine Transition-state Inhibitor, Journal of Molecular Biology 2006, 355, 249-261. The pro-enzyme was stored at 4 C. at a concentration of 70 ug/ml.A fluorescent peptide with the amino acid sequence WS EVNLD AEFRC-MR121 was synthesised and a stock solution of 1.5 mM in DMSO prepared and stored at -20 C. MR121 is a fluorophore with an excitation wavelength of 630 nm and emission wavelength of 695 nm. The MR121 fluorescence is quenched by the N-terminal tryptophan until the peptide is cleaved by BACE2.Assays were all made in a Corning 384-well black polystyrene non-binding surface microtitre plate with clear flat bottom and using a Plate:Vision (Perkin Elmer) fluorescence reader. To perform the assay an 80 nM solution of BACE2 was prepared in assay buffer.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.41, ALogP 3.13, HBA 5, HBD 2, PSA 83.61, QED 0.87
Compound (SMILES): CN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3cncc(C(F)(F)F)c3)ccc2F)N=C1N
InChIKey: XVHKCMUPKSKCMO-LJQANCHMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Fluorescent-Peptide Cleavage Assay: BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 in Complex with a Hydroxyethylamine Transition-state Inhibitor, Journal of Molecular Biology 2006, 355, 249-261. The pro-enzyme was stored at 4 C. at a concentration of 70 ug/ml.A fluorescent peptide with the amino acid sequence WS EVNLD AEFRC-MR121 was synthesised and a stock solution of 1.5 mM in DMSO prepared and stored at -20 C. MR121 is a fluorophore with an excitation wavelength of 630 nm and emission wavelength of 695 nm. The MR121 fluorescence is quenched by the N-terminal tryptophan until the peptide is cleaved by BACE2.Assays were all made in a Corning 384-well black polystyrene non-binding surface microtitre plate with clear flat bottom and using a Plate:Vision (Perkin Elmer) fluorescence reader. To perform the assay an 80 nM solution of BACE2 was prepared in assay buffer.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 423.41, ALogP 4.01, HBA 5, HBD 2, PSA 83.61, QED 0.73
Compound (SMILES): CN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3ccc(Cl)nc3)ccc2F)N=C1N
InChIKey: RTRKUSOLOVUGEL-LJQANCHMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Fluorescent-Peptide Cleavage Assay: BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 in Complex with a Hydroxyethylamine Transition-state Inhibitor, Journal of Molecular Biology 2006, 355, 249-261. The pro-enzyme was stored at 4 C. at a concentration of 70 ug/ml.A fluorescent peptide with the amino acid sequence WS EVNLD AEFRC-MR121 was synthesised and a stock solution of 1.5 mM in DMSO prepared and stored at -20 C. MR121 is a fluorophore with an excitation wavelength of 630 nm and emission wavelength of 695 nm. The MR121 fluorescence is quenched by the N-terminal tryptophan until the peptide is cleaved by BACE2.Assays were all made in a Corning 384-well black polystyrene non-binding surface microtitre plate with clear flat bottom and using a Plate:Vision (Perkin Elmer) fluorescence reader. To perform the assay an 80 nM solution of BACE2 was prepared in assay buffer.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 389.86, ALogP 3.65, HBA 5, HBD 2, PSA 83.61, QED 0.78
Compound (SMILES): COc1ccc(Cl)cc1Nc1ccc(F)c([C@@]2(C)N=C(N)N(C)C(=O)C2(C)C)c1
InChIKey: BXEJTNMVGGAFEN-OAQYLSRUSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Fluorescent-Peptide Cleavage Assay: BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 in Complex with a Hydroxyethylamine Transition-state Inhibitor, Journal of Molecular Biology 2006, 355, 249-261. The pro-enzyme was stored at 4 C. at a concentration of 70 ug/ml.A fluorescent peptide with the amino acid sequence WS EVNLD AEFRC-MR121 was synthesised and a stock solution of 1.5 mM in DMSO prepared and stored at -20 C. MR121 is a fluorophore with an excitation wavelength of 630 nm and emission wavelength of 695 nm. The MR121 fluorescence is quenched by the N-terminal tryptophan until the peptide is cleaved by BACE2.Assays were all made in a Corning 384-well black polystyrene non-binding surface microtitre plate with clear flat bottom and using a Plate:Vision (Perkin Elmer) fluorescence reader. To perform the assay an 80 nM solution of BACE2 was prepared in assay buffer.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 418.9, ALogP 4.26, HBA 5, HBD 2, PSA 79.95, QED 0.78
Compound (SMILES): CC(C)C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)N(C)C(=O)C2(C)C)c1
InChIKey: OEUSFIMFURPYBJ-GOSISDBHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Fluorescent-Peptide Cleavage Assay: BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 in Complex with a Hydroxyethylamine Transition-state Inhibitor, Journal of Molecular Biology 2006, 355, 249-261. The pro-enzyme was stored at 4 C. at a concentration of 70 ug/ml.A fluorescent peptide with the amino acid sequence WS EVNLD AEFRC-MR121 was synthesised and a stock solution of 1.5 mM in DMSO prepared and stored at -20 C. MR121 is a fluorophore with an excitation wavelength of 630 nm and emission wavelength of 695 nm. The MR121 fluorescence is quenched by the N-terminal tryptophan until the peptide is cleaved by BACE2.Assays were all made in a Corning 384-well black polystyrene non-binding surface microtitre plate with clear flat bottom and using a Plate:Vision (Perkin Elmer) fluorescence reader. To perform the assay an 80 nM solution of BACE2 was prepared in assay buffer.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 348.42, ALogP 2.45, HBA 4, HBD 2, PSA 87.79, QED 0.88
Compound (SMILES): CN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3ccc(C#N)cc3)ccc2F)N=C1N
InChIKey: RGDDXRTUMSIBKJ-OAQYLSRUSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Fluorescent-Peptide Cleavage Assay: BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 in Complex with a Hydroxyethylamine Transition-state Inhibitor, Journal of Molecular Biology 2006, 355, 249-261. The pro-enzyme was stored at 4 C. at a concentration of 70 ug/ml.A fluorescent peptide with the amino acid sequence WS EVNLD AEFRC-MR121 was synthesised and a stock solution of 1.5 mM in DMSO prepared and stored at -20 C. MR121 is a fluorophore with an excitation wavelength of 630 nm and emission wavelength of 695 nm. The MR121 fluorescence is quenched by the N-terminal tryptophan until the peptide is cleaved by BACE2.Assays were all made in a Corning 384-well black polystyrene non-binding surface microtitre plate with clear flat bottom and using a Plate:Vision (Perkin Elmer) fluorescence reader. To perform the assay an 80 nM solution of BACE2 was prepared in assay buffer.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.44, ALogP 3.47, HBA 5, HBD 2, PSA 94.51, QED 0.85
Compound (SMILES): COc1cc(Cl)c(C)cc1Nc1ccc(F)c([C@@]2(C)N=C(N)N(C)C(=O)C2(C)C)c1
InChIKey: XAVGSXNEPBAWAX-JOCHJYFZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Fluorescent-Peptide Cleavage Assay: BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 in Complex with a Hydroxyethylamine Transition-state Inhibitor, Journal of Molecular Biology 2006, 355, 249-261. The pro-enzyme was stored at 4 C. at a concentration of 70 ug/ml.A fluorescent peptide with the amino acid sequence WS EVNLD AEFRC-MR121 was synthesised and a stock solution of 1.5 mM in DMSO prepared and stored at -20 C. MR121 is a fluorophore with an excitation wavelength of 630 nm and emission wavelength of 695 nm. The MR121 fluorescence is quenched by the N-terminal tryptophan until the peptide is cleaved by BACE2.Assays were all made in a Corning 384-well black polystyrene non-binding surface microtitre plate with clear flat bottom and using a Plate:Vision (Perkin Elmer) fluorescence reader. To perform the assay an 80 nM solution of BACE2 was prepared in assay buffer.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 432.93, ALogP 4.57, HBA 5, HBD 2, PSA 79.95, QED 0.74
Compound (SMILES): COc1ccc2c3c(c(=O)[nH]c2c1)CCCN3
InChIKey: NNOBVRPXQLFDNS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 230.27, ALogP 1.89, HBA 3, HBD 2, PSA 54.12, QED 0.79
Compound (SMILES): COc1cccc2[nH]c(=O)c3c(c12)NCCC3
InChIKey: UWPMJIPMSAQFME-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 230.27, ALogP 1.89, HBA 3, HBD 2, PSA 54.12, QED 0.79
Compound (SMILES): COc1ccc2[nH]c(=O)c3c(c2c1)NCCC3
InChIKey: XXFQGGDXBNNVSL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 230.27, ALogP 1.89, HBA 3, HBD 2, PSA 54.12, QED 0.79
Compound (SMILES): CCCN1CCCc2c1c1cc(OC)ccc1[nH]c2=O
InChIKey: ZRJVGESWICDHPM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 272.35, ALogP 2.7, HBA 3, HBD 1, PSA 45.33, QED 0.93
Compound (SMILES): CN1CCCc2c1c1ccccc1[nH]c2=O
InChIKey: CQWBMSNUTHRZOD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 214.27, ALogP 1.91, HBA 2, HBD 1, PSA 36.1, QED 0.73
Compound (SMILES): COc1ccc2[nH]c(=O)c3c(c2c1)N(C)CCC3
InChIKey: IGOMFNJWAJTPLT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 244.29, ALogP 1.92, HBA 3, HBD 1, PSA 45.33, QED 0.83
Compound (SMILES): CCN1CCCc2c1c1cc(OC)ccc1[nH]c2=O
InChIKey: WXJLMWCVIOSJGF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 258.32, ALogP 2.31, HBA 3, HBD 1, PSA 45.33, QED 0.9
Compound (SMILES): CN1CCCc2c1c1cc(O)ccc1[nH]c2=O
InChIKey: WFMDVJUFWFYUFP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 230.27, ALogP 1.62, HBA 3, HBD 2, PSA 56.33, QED 0.72
Compound (SMILES): CCCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1
InChIKey: OXIYXPYEFWVJFF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 341.46, ALogP 3.14, HBA 4, HBD 2, PSA 57.36, QED 0.9
Compound (SMILES): CN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1
InChIKey: IDGSHPDSJNSHRD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 313.4, ALogP 2.36, HBA 4, HBD 2, PSA 57.36, QED 0.89
Compound (SMILES): CN1CCCc2c1c1cc(OC3CCNCC3)ccc1[nH]c2=O
InChIKey: PRXOOQHIBYMXDR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 313.4, ALogP 2.04, HBA 4, HBD 2, PSA 57.36, QED 0.89
Compound (SMILES): CN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)N(C)CCC4)CC1
InChIKey: IJFZEAADSRFONR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 327.43, ALogP 2.38, HBA 4, HBD 1, PSA 48.57, QED 0.92
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc2[nH]c(=O)c3cccnc3c2c1
InChIKey: IHPMJAXYCKDTBU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 350.42, ALogP 2.29, HBA 4, HBD 2, PSA 78.09, QED 0.71
Compound (SMILES): CN(C)CCOc1ccc2[nH]c(=O)c3c(c2c1)NCCC3
InChIKey: JPRMBAKUKSZNBZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 287.36, ALogP 1.83, HBA 4, HBD 2, PSA 57.36, QED 0.9
Compound (SMILES): O=c1[nH]c2ccc(OCCN3CCCCC3)cc2c2c1CCCN2
InChIKey: CIDDJBBSMNIHTL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 327.43, ALogP 2.75, HBA 4, HBD 2, PSA 57.36, QED 0.91
Compound (SMILES): COCCOc1ccc2[nH]c(=O)c3c(c2c1)NCCC3
InChIKey: AFNBYONKPPLVQR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 274.32, ALogP 1.91, HBA 4, HBD 2, PSA 63.35, QED 0.84
Compound (SMILES): O=c1[nH]c2ccc(OCCN3CCNCC3)cc2c2c1CCCN2
InChIKey: GMAAFIJLIVNHME-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 328.42, ALogP 1.17, HBA 5, HBD 3, PSA 69.39, QED 0.79
Compound (SMILES): CCOc1ccc2[nH]c(=O)c3c(c2c1)NCCC3
InChIKey: KBTGZHKNGKUQBB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 244.29, ALogP 2.28, HBA 3, HBD 2, PSA 54.12, QED 0.85
Compound (SMILES): O=c1[nH]c2ccc(OCCCN3CCCCC3)cc2c2c1CCCN2
InChIKey: UWZPTOKPKNIDRJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 341.46, ALogP 3.14, HBA 4, HBD 2, PSA 57.36, QED 0.82
Compound (SMILES): NCCOc1ccc2[nH]c(=O)c3c(c2c1)NCCC3
InChIKey: YGPJZZNYKQMCCY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 259.31, ALogP 1.22, HBA 4, HBD 3, PSA 80.14, QED 0.77
Compound (SMILES): O=c1[nH]c2ccc(OCCN3CCC(c4ccccc4)CC3)cc2c2c1CCCN2
InChIKey: YOXMATWWWZISQA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 403.53, ALogP 4.14, HBA 4, HBD 2, PSA 57.36, QED 0.67
Compound (SMILES): O=c1[nH]c2ccc(OCCO)cc2c2c1CCCN2
InChIKey: QYIXCAWFLXIUNG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 260.29, ALogP 1.26, HBA 4, HBD 3, PSA 74.35, QED 0.78
Compound (SMILES): O=c1[nH]c2ccc(OCCc3ccccc3)cc2c2c1CCCN2
InChIKey: JCQQERNLVSQDNE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 320.39, ALogP 3.51, HBA 3, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): CCN(CC)CCOc1ccc2[nH]c(=O)c3c(c2c1)NCCC3
InChIKey: SXKKKNCESMZULV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 315.42, ALogP 2.61, HBA 4, HBD 2, PSA 57.36, QED 0.86
Compound (SMILES): O=c1[nH]c2ccc(OCCN3CCOCC3)cc2c2c1CCCN2
InChIKey: BFRFHSWHHGYXEC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 329.4, ALogP 1.6, HBA 5, HBD 2, PSA 66.59, QED 0.89
Compound (SMILES): CC[N+]1(CC)CCN(CCOc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1
InChIKey: TUKTWISORACARK-UHFFFAOYSA-O
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 385.53, ALogP 2.44, HBA 4, HBD 2, PSA 57.36, QED 0.75
Compound (SMILES): O=c1[nH]c2ccc(OCCCCN3CCCCC3)cc2c2c1CCCN2
InChIKey: RAEGOSFNXPZLSV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 355.48, ALogP 3.53, HBA 4, HBD 2, PSA 57.36, QED 0.78