lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H]1CCCN(Cc2ccccc2F)C1)c1ccc2[nH]nc(-c3ccnc(C(F)(F)F)c3)c2c1
InChIKey: PIVXYNBDSNONBZ-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 497.5, ALogP 5.18, HBA 4, HBD 2, PSA 73.91, QED 0.37
Compound (SMILES): COc1cccc(F)c1CN1CCCC(NC(=O)c2ccc3[nH]nc(-c4ccc5c(c4)CCO5)c3c2)C1
InChIKey: ADVILSOHORXWPG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 500.57, ALogP 4.71, HBA 5, HBD 2, PSA 79.48, QED 0.4
Compound (SMILES): CC1CC(NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN(Cc2ccccc2F)C1
InChIKey: LPAUNNGLUIYSCE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 443.53, ALogP 4.4, HBA 4, HBD 2, PSA 73.91, QED 0.48
Compound (SMILES): Cn1cc(CN2CCC[C@@H](NC(=O)c3ccc4[nH]nc(-c5ccc6c(c5)CCO6)c4c3)C2)c2ccccc21
InChIKey: RGTYBJZXIVQKPF-XMMPIXPASA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 505.62, ALogP 5.05, HBA 5, HBD 2, PSA 75.18, QED 0.35
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5ccccc5O)C4)cc23)ccn1
InChIKey: AETUZUFGOOXZDL-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 441.54, ALogP 4.03, HBA 5, HBD 3, PSA 94.14, QED 0.43
Compound (SMILES): COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)C1
InChIKey: DAXVILPBCMIYOS-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 473.55, ALogP 4.48, HBA 5, HBD 2, PSA 83.14, QED 0.43
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5c(F)cccc5F)C4)cc23)ccn1
InChIKey: FDWJOEOLZSNIIF-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 461.52, ALogP 4.61, HBA 4, HBD 2, PSA 73.91, QED 0.46
Compound (SMILES): CC(=O)Nc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5ccccc5F)C4)cc23)ccc1O
InChIKey: MERUZMAMYRIGMP-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 501.56, ALogP 4.43, HBA 5, HBD 4, PSA 110.35, QED 0.29
Compound (SMILES): COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc(O)c(NC(C)=O)c4)c3c2)C1
InChIKey: YHCWYYRKWKJVAD-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 531.59, ALogP 4.44, HBA 6, HBD 4, PSA 119.58, QED 0.26
Compound (SMILES): CC(=O)Nc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5c(F)cccc5F)C4)cc23)ccc1O
InChIKey: RPEVBARUGCTMIH-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 519.55, ALogP 4.57, HBA 5, HBD 4, PSA 110.35, QED 0.28
Compound (SMILES): COc1ccccc1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc(O)c(NC(C)=O)c4)c3c2)C1
InChIKey: BUIJYSQIDBDARM-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 513.6, ALogP 4.3, HBA 6, HBD 4, PSA 119.58, QED 0.27
Compound (SMILES): CCCOc1ccccc1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)C1
InChIKey: YGKWSNIJPVDQKW-XMMPIXPASA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 483.62, ALogP 5.12, HBA 5, HBD 2, PSA 83.14, QED 0.36
Compound (SMILES): COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5sccc5c4)c3c2)C1
InChIKey: BTHSTOIDJIHTAX-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 514.63, ALogP 5.99, HBA 5, HBD 2, PSA 70.25, QED 0.29
Compound (SMILES): COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5occc5c4)c3c2)C1
InChIKey: QFRCCCRGDGDWPR-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 498.56, ALogP 5.52, HBA 5, HBD 2, PSA 83.39, QED 0.32
Compound (SMILES): COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5cn[nH]c5c4)c3c2)C1
InChIKey: KSAWLQWRTIWPGL-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 498.56, ALogP 4.65, HBA 5, HBD 3, PSA 98.93, QED 0.32
Compound (SMILES): COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc(S(=O)(=O)N(C)C)cc4)c3c2)C1
InChIKey: JRMMFEHGYTWKJP-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 565.67, ALogP 4.02, HBA 6, HBD 2, PSA 107.63, QED 0.33
Compound (SMILES): COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4cccc(NC(C)=O)c4)c3c2)C1
InChIKey: YLASNRANJIGRRP-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 515.59, ALogP 4.73, HBA 5, HBD 3, PSA 99.35, QED 0.33
Compound (SMILES): COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc(C(C)=O)cc4)c3c2)C1
InChIKey: JRYAGJPZWUIIBI-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 500.57, ALogP 4.97, HBA 5, HBD 2, PSA 87.32, QED 0.35
Compound (SMILES): COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4cccc(C(C)=O)c4)c3c2)C1
InChIKey: IMHBDHRMVIGDPI-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 500.57, ALogP 4.97, HBA 5, HBD 2, PSA 87.32, QED 0.35
Compound (SMILES): COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc(C#N)cc4)c3c2)C1
InChIKey: VNXORSDMVUERBS-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 483.55, ALogP 4.64, HBA 5, HBD 2, PSA 94.04, QED 0.42
Compound (SMILES): COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4cccc(C#N)c4)c3c2)C1
InChIKey: IQLDEYFMMDGTRV-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 483.55, ALogP 4.64, HBA 5, HBD 2, PSA 94.04, QED 0.42
Compound (SMILES): COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc(S(C)(=O)=O)cc4)c3c2)C1
InChIKey: DZOYAGNMCJSDPJ-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 536.63, ALogP 4.18, HBA 6, HBD 2, PSA 104.39, QED 0.37
Compound (SMILES): COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc(N)c(OC(C)=O)c4)c3c2)C1
InChIKey: XBYUORLZJAIMPB-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 531.59, ALogP 4.28, HBA 7, HBD 3, PSA 122.57, QED 0.18
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5csc6ccccc56)C4)cc23)ccn1
InChIKey: LCSWRALGTKBZNR-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 481.63, ALogP 5.54, HBA 5, HBD 2, PSA 73.91, QED 0.35
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5ccccc5Cl)C4)cc23)ccn1
InChIKey: GLJHLEVRTWGVSK-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 459.98, ALogP 4.98, HBA 4, HBD 2, PSA 73.91, QED 0.44
Compound (SMILES): CC(=O)n1cc(CN2CCC[C@@H](NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)C2)c2ccccc21
InChIKey: DGYRJTQFTQOJOG-XMMPIXPASA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 506.61, ALogP 4.94, HBA 6, HBD 2, PSA 95.91, QED 0.35
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5c(C)cccc5C)C4)cc23)ccn1
InChIKey: SLCYJJOKJIEDFZ-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 453.59, ALogP 4.94, HBA 4, HBD 2, PSA 73.91, QED 0.45
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5cn(C)c6ccccc56)C4)cc23)ccn1
InChIKey: DRKJTKIFCPRWFS-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 478.6, ALogP 4.82, HBA 5, HBD 2, PSA 78.84, QED 0.38
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5cc6ccccc6n5C)C4)cc23)ccn1
InChIKey: MRHQLDARSWYHDJ-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 478.6, ALogP 4.82, HBA 5, HBD 2, PSA 78.84, QED 0.38
Compound (SMILES): CCn1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5c(F)cccc5OC)C4)cc23)cn1
InChIKey: MHBJURQCIAONJI-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 476.56, ALogP 3.99, HBA 6, HBD 2, PSA 88.07, QED 0.42
Compound (SMILES): COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5cncn5c4)c3c2)C1
InChIKey: DJHIGCVRBVIBCE-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 498.56, ALogP 4.42, HBA 6, HBD 2, PSA 87.55, QED 0.36
Compound (SMILES): COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nc(C)oc5c4)c3c2)C1
InChIKey: CWUSGJPSWRFWJE-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 513.57, ALogP 5.22, HBA 6, HBD 2, PSA 96.28, QED 0.32
Compound (SMILES): COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5oc(C)nc5c4)c3c2)C1
InChIKey: LOAHOWVPIHFSIX-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 513.57, ALogP 5.22, HBA 6, HBD 2, PSA 96.28, QED 0.32
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5cc6ccccc6o5)C4)cc23)ccn1
InChIKey: ANGHTXCXXHVHSP-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 465.56, ALogP 5.07, HBA 5, HBD 2, PSA 87.05, QED 0.38
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5cc(F)c(Cl)cc5Cl)C4)cc23)ccn1
InChIKey: PDKHKHIWRGPLBY-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 9.76 nM (pChEMBL 8.010000228881836)
Descriptors: MW 512.42, ALogP 5.77, HBA 4, HBD 2, PSA 73.91, QED 0.33
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5cc6ccccc6s5)C4)cc23)ccn1
InChIKey: NXTJGIPFCPZASX-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q63844
Assay: Temperature Dependence Fluorescence Assay (TdF): The SAR (Structure Activity Relationship) for ERK ligands covered by this invention was interrogated using the TdF (Temperature Dependence Fluorescence) assay or best known as thermal shift assay [1]. The TdF assay was mainly conducted in the 96-well based CHROMO-4 real time fluorescence plate reader (BioRad). The Sypro Orange (Sigma-Aldrich), environmentally sensitive fluorescence dye, was used to monitor the protein folding-unfolding transition. Protein-ligand binding was gauged by the change (or shift) in the unfolding transition temperature (DTm) acquired at protein alone with respect to protein in the presence of ligand of interest.Compound of interest was first prepared in DMSO stock (typical concentration: 10 mM). Sample of 20 uL was then added into the 96-well PCR plate, where it consisted of 3 uM ERK protein and 15, 50 or 100 uM compound (depending on compound's solubility) in buffer (25 mM HEPES, 150 mM NaCl, pH=7.5 and 1 mM DTT).
Measurement: Kd = 3.97 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.63, ALogP 5.54, HBA 5, HBD 2, PSA 73.91, QED 0.35