lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5ccncn5)C4)cc23)ccn1
InChIKey: FSXOCQSVCOHZMT-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 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 427.51, ALogP 3.12, HBA 6, HBD 2, PSA 99.69, QED 0.51
Compound (SMILES): COc1cccc(CN2CCC[C@@H](NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)C2)n1
InChIKey: SXLMXRQNKSENLC-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 = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 456.55, ALogP 3.73, HBA 6, HBD 2, PSA 96.03, QED 0.46
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(C5CCc6ccccc65)C4)cc23)ccn1
InChIKey: NWYQCQHXCSUAOR-FPSALIRRSA-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 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 451.57, ALogP 4.82, HBA 4, HBD 2, PSA 73.91, QED 0.47
Compound (SMILES): COc1cccc(F)c1CN1C[C@H](C)C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)C1
InChIKey: LKZKMGCKGBRRIJ-DYESRHJHSA-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 = 3.33 nM (pChEMBL 8.479999542236328)
Descriptors: MW 487.58, ALogP 4.72, HBA 5, HBD 2, PSA 83.14, QED 0.41
Compound (SMILES): COc1cccc(F)c1CN1C[C@@H](C)C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nccn5c4)c3c2)C1
InChIKey: ASIWKZTWSNQNMM-GHTZIAJQSA-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 = 0.01 nM (pChEMBL 11)
Descriptors: MW 512.59, ALogP 4.67, HBA 6, HBD 2, PSA 87.55, QED 0.35
Compound (SMILES): COc1cccc(F)c1CN1C[C@H](C)C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nccn5c4)c3c2)C1
InChIKey: ASIWKZTWSNQNMM-WIYYLYMNSA-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 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 512.59, ALogP 4.67, HBA 6, HBD 2, PSA 87.55, QED 0.35
Compound (SMILES): COc1cccc(F)c1CN1C[C@@H](C)C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nn(C)cc5c4)c3c2)C1
InChIKey: PQSHODILBAUMMD-PGRDOPGGSA-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 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 526.62, ALogP 4.9, HBA 6, HBD 2, PSA 88.07, QED 0.33
Compound (SMILES): COc1cccc(F)c1CN1C[C@H](C)C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nn(C)cc5c4)c3c2)C1
InChIKey: PQSHODILBAUMMD-XMSQKQJNSA-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 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 526.62, ALogP 4.9, HBA 6, HBD 2, PSA 88.07, QED 0.33
Compound (SMILES): COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC(OC)C1
InChIKey: JPKQTWJJCQOXCU-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 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 503.58, ALogP 4.1, HBA 6, HBD 2, PSA 92.37, QED 0.39
Compound (SMILES): COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nc(C)sc5c4)c3c2)C1
InChIKey: IXOBTMFRNBBJNA-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 529.64, ALogP 5.69, HBA 6, HBD 2, PSA 83.14, QED 0.3
Compound (SMILES): COc1cccc(F)c1CN1C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1=O
InChIKey: UJVSOLWREPSHKG-IBGZPJMESA-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 = 4.12 nM (pChEMBL 8.380000114440918)
Descriptors: MW 487.54, ALogP 4, HBA 5, HBD 2, PSA 100.21, QED 0.43
Compound (SMILES): COc1cccc(F)c1CN1C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nccn5c4)c3c2)CCC1=O
InChIKey: LWSNVAGDAMQMGZ-IBGZPJMESA-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 = 17.66 nM (pChEMBL 7.75)
Descriptors: MW 512.55, ALogP 3.95, HBA 6, HBD 2, PSA 104.62, QED 0.36
Compound (SMILES): COC(=O)C1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN(Cc2c(F)cccc2OC)C1
InChIKey: PWVKOSZQCHQTHA-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 = 3.79 nM (pChEMBL 8.420000076293945)
Descriptors: MW 531.59, ALogP 3.87, HBA 7, HBD 2, PSA 109.44, QED 0.35
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5ncccc5F)C4)cc23)ccn1
InChIKey: APADOXMKQCWQGW-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 = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 444.51, ALogP 3.86, HBA 5, HBD 2, PSA 86.8, QED 0.49
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5scnc5C)C4)cc23)ccn1
InChIKey: FOOHMVMINYATPD-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 = 20.34 nM (pChEMBL 7.690000057220459)
Descriptors: MW 446.58, ALogP 4.09, HBA 6, HBD 2, PSA 86.8, QED 0.48
Compound (SMILES): COc1ccsc1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)C1
InChIKey: IRFBMLPFMDMXKG-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 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 461.59, ALogP 4.4, HBA 6, HBD 2, PSA 83.14, QED 0.44
Compound (SMILES): COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccc5nccn5c4)c3c2)CC(C(=O)O)C1
InChIKey: JZCGGUUWRVLBIH-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 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 542.57, ALogP 3.73, HBA 7, HBD 3, PSA 124.85, QED 0.29
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(C(C)c5ccccc5)C4)cc23)ccn1
InChIKey: PEBKRIXQTUMAAL-LEQGEALCSA-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 439.56, ALogP 4.89, HBA 4, HBD 2, PSA 73.91, QED 0.46
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ncccn5)C4)cc23)ccn1
InChIKey: SWTKUASNRBGCAS-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 427.51, ALogP 3.12, HBA 6, HBD 2, PSA 99.69, QED 0.51
Compound (SMILES): COc1cccc(F)c1CN1CC(CO)CC(NC(=O)c2ccc3[nH]nc(-c4ccc5nccn5c4)c3c2)C1
InChIKey: FTYRIDBXVJYNEG-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 = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 528.59, ALogP 3.64, HBA 7, HBD 3, PSA 107.78, QED 0.3
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(CCc5ccccc5F)C4)cc23)ccn1
InChIKey: GRQZDTAXAADKNW-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 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 457.55, ALogP 4.51, HBA 4, HBD 2, PSA 73.91, QED 0.45
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(CCc5ccccc5C(F)(F)F)C4)cc23)ccn1
InChIKey: VCOYRCZLGMNSQN-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 507.56, ALogP 5.39, HBA 4, HBD 2, PSA 73.91, QED 0.37
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(CC(=O)c5ccccc5F)C4)cc23)ccn1
InChIKey: HNIMEUAPVHVSDP-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 471.54, ALogP 4.15, HBA 5, HBD 2, PSA 90.98, QED 0.41
Compound (SMILES): COc1cccc(F)c1CN1C[C@H]2C[C@@H]1[C@H](NC(=O)c1ccc3[nH]nc(-c4ccc5nn(C)cc5c4)c3c1)C2
InChIKey: QTTBNFSAMCTVBF-WOGPQZSKSA-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 = 85.24 nM (pChEMBL 7.070000171661377)
Descriptors: MW 524.6, ALogP 4.66, HBA 6, HBD 2, PSA 88.07, QED 0.34
Compound (SMILES): Cn1cc2cc(-c3n[nH]c4ccc(C(=O)NC5C[C@@H]6C[C@H]5N(Cc5c(F)cccc5F)C6)cc34)ccc2n1
InChIKey: OPFVKXUTFNNWJC-NBKJKRPPSA-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 = 3.29 nM (pChEMBL 8.479999542236328)
Descriptors: MW 512.56, ALogP 4.79, HBA 5, HBD 2, PSA 78.84, QED 0.36
Compound (SMILES): CC(C)Oc1ccc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CNC[C@H](c5ccccc5)C4)cc23)cc1
InChIKey: NYYJPWLBBCUNDP-PKTZIBPZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay : Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was added to 140 of kinase buffer containing 0.25 ng fully phosphorylated, active Mouse ERK2 protein. Following a 30 minute incubation, the reactions were initiated by addition of 10 μl of kinase buffer containing 1 μM ERK2 IMAP substrate peptide (0.9 μM unlabeled IPTTPITTTYFFFK-CONH2 and 100 nM IPTTPITTTYFFFK(5-carboxyfluorescein)-CONH2) and 30 μM ATP. Reactions proceeded for 30 minutes before termination by addition of 60 μl IMAP detection beads in binding buffer. Plates were read as above after 30 minute binding equilibration. Active compounds were reconfirmed in an independent assay.
Measurement: IC50 = 45.15 nM (pChEMBL 7.340000152587891)
Descriptors: MW 454.57, ALogP 4.89, HBA 4, HBD 3, PSA 79.04, QED 0.39
Compound (SMILES): Cn1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5ccccc5F)C4)cc23)ccc1=O
InChIKey: ZZPZFGUXHFMPDE-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay : Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was added to 140 of kinase buffer containing 0.25 ng fully phosphorylated, active Mouse ERK2 protein. Following a 30 minute incubation, the reactions were initiated by addition of 10 μl of kinase buffer containing 1 μM ERK2 IMAP substrate peptide (0.9 μM unlabeled IPTTPITTTYFFFK-CONH2 and 100 nM IPTTPITTTYFFFK(5-carboxyfluorescein)-CONH2) and 30 μM ATP. Reactions proceeded for 30 minutes before termination by addition of 60 μl IMAP detection beads in binding buffer. Plates were read as above after 30 minute binding equilibration. Active compounds were reconfirmed in an independent assay.
Measurement: IC50 = 21.06 nM (pChEMBL 7.679999828338623)
Descriptors: MW 459.53, ALogP 3.46, HBA 5, HBD 2, PSA 83.02, QED 0.48
Compound (SMILES): O=C(N[C@@H]1CCCN(c2ccccc2F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: NZTLRSPKGQXGEB-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay : Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was added to 140 of kinase buffer containing 0.25 ng fully phosphorylated, active Mouse ERK2 protein. Following a 30 minute incubation, the reactions were initiated by addition of 10 μl of kinase buffer containing 1 μM ERK2 IMAP substrate peptide (0.9 μM unlabeled IPTTPITTTYFFFK-CONH2 and 100 nM IPTTPITTTYFFFK(5-carboxyfluorescein)-CONH2) and 30 μM ATP. Reactions proceeded for 30 minutes before termination by addition of 60 μl IMAP detection beads in binding buffer. Plates were read as above after 30 minute binding equilibration. Active compounds were reconfirmed in an independent assay.
Measurement: IC50 = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 415.47, ALogP 4.16, HBA 4, HBD 2, PSA 73.91, QED 0.52
Compound (SMILES): COc1cccc(F)c1CN1CCCCC(NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1
InChIKey: UWDKFKAHAHTNCV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay : Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was added to 140 of kinase buffer containing 0.25 ng fully phosphorylated, active Mouse ERK2 protein. Following a 30 minute incubation, the reactions were initiated by addition of 10 μl of kinase buffer containing 1 μM ERK2 IMAP substrate peptide (0.9 μM unlabeled IPTTPITTTYFFFK-CONH2 and 100 nM IPTTPITTTYFFFK(5-carboxyfluorescein)-CONH2) and 30 μM ATP. Reactions proceeded for 30 minutes before termination by addition of 60 μl IMAP detection beads in binding buffer. Plates were read as above after 30 minute binding equilibration. Active compounds were reconfirmed in an independent assay.
Measurement: IC50 = 230.82 nM (pChEMBL 6.639999866485596)
Descriptors: MW 473.55, ALogP 4.56, HBA 5, HBD 2, PSA 83.14, QED 0.43
Compound (SMILES): O=C(NC1CCCCN(Cc2c(F)cccc2F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: IBBWAFLNQALQIU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay : Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was added to 140 of kinase buffer containing 0.25 ng fully phosphorylated, active Mouse ERK2 protein. Following a 30 minute incubation, the reactions were initiated by addition of 10 μl of kinase buffer containing 1 μM ERK2 IMAP substrate peptide (0.9 μM unlabeled IPTTPITTTYFFFK-CONH2 and 100 nM IPTTPITTTYFFFK(5-carboxyfluorescein)-CONH2) and 30 μM ATP. Reactions proceeded for 30 minutes before termination by addition of 60 μl IMAP detection beads in binding buffer. Plates were read as above after 30 minute binding equilibration. Active compounds were reconfirmed in an independent assay.
Measurement: IC50 = 148.04 nM (pChEMBL 6.829999923706055)
Descriptors: MW 461.52, ALogP 4.69, HBA 4, HBD 2, PSA 73.91, QED 0.45
Compound (SMILES): O=C(NC1CCCCN(Cc2ccccc2F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: FYLUBFBVJQGPMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay : Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was added to 140 of kinase buffer containing 0.25 ng fully phosphorylated, active Mouse ERK2 protein. Following a 30 minute incubation, the reactions were initiated by addition of 10 μl of kinase buffer containing 1 μM ERK2 IMAP substrate peptide (0.9 μM unlabeled IPTTPITTTYFFFK-CONH2 and 100 nM IPTTPITTTYFFFK(5-carboxyfluorescein)-CONH2) and 30 μM ATP. Reactions proceeded for 30 minutes before termination by addition of 60 μl IMAP detection beads in binding buffer. Plates were read as above after 30 minute binding equilibration. Active compounds were reconfirmed in an independent assay.
Measurement: IC50 = 79.25 nM (pChEMBL 7.099999904632568)
Descriptors: MW 443.53, ALogP 4.55, HBA 4, HBD 2, PSA 73.91, QED 0.47
Compound (SMILES): O=C(NC1CCCCN(Cc2ccccn2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: ODGHGQGZXWTYOQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay : Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was added to 140 of kinase buffer containing 0.25 ng fully phosphorylated, active Mouse ERK2 protein. Following a 30 minute incubation, the reactions were initiated by addition of 10 μl of kinase buffer containing 1 μM ERK2 IMAP substrate peptide (0.9 μM unlabeled IPTTPITTTYFFFK-CONH2 and 100 nM IPTTPITTTYFFFK(5-carboxyfluorescein)-CONH2) and 30 μM ATP. Reactions proceeded for 30 minutes before termination by addition of 60 μl IMAP detection beads in binding buffer. Plates were read as above after 30 minute binding equilibration. Active compounds were reconfirmed in an independent assay.
Measurement: IC50 = 369.19 nM (pChEMBL 6.429999828338623)
Descriptors: MW 426.52, ALogP 3.8, HBA 5, HBD 2, PSA 86.8, QED 0.51
Compound (SMILES): O=C(NC1CCCCN(CCc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: NNYYKHSTQWDIPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay : Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was added to 140 of kinase buffer containing 0.25 ng fully phosphorylated, active Mouse ERK2 protein. Following a 30 minute incubation, the reactions were initiated by addition of 10 μl of kinase buffer containing 1 μM ERK2 IMAP substrate peptide (0.9 μM unlabeled IPTTPITTTYFFFK-CONH2 and 100 nM IPTTPITTTYFFFK(5-carboxyfluorescein)-CONH2) and 30 μM ATP. Reactions proceeded for 30 minutes before termination by addition of 60 μl IMAP detection beads in binding buffer. Plates were read as above after 30 minute binding equilibration. Active compounds were reconfirmed in an independent assay.
Measurement: IC50 = 8.725 nM (pChEMBL 8.0600004196167)
Descriptors: MW 439.56, ALogP 4.45, HBA 4, HBD 2, PSA 73.91, QED 0.47
Compound (SMILES): O=C(N[C@@H]1CCCN(Cc2c(F)cccc2F)C1)c1ccc2[nH]nc(-c3ccnc(Cl)c3)c2c1
InChIKey: SZKFUZSPMJBMNG-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay : Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was added to 140 of kinase buffer containing 0.25 ng fully phosphorylated, active Mouse ERK2 protein. Following a 30 minute incubation, the reactions were initiated by addition of 10 μl of kinase buffer containing 1 μM ERK2 IMAP substrate peptide (0.9 μM unlabeled IPTTPITTTYFFFK-CONH2 and 100 nM IPTTPITTTYFFFK(5-carboxyfluorescein)-CONH2) and 30 μM ATP. Reactions proceeded for 30 minutes before termination by addition of 60 μl IMAP detection beads in binding buffer. Plates were read as above after 30 minute binding equilibration. Active compounds were reconfirmed in an independent assay.
Measurement: IC50 = 62.27 nM (pChEMBL 7.210000038146973)
Descriptors: MW 481.93, ALogP 4.95, HBA 4, HBD 2, PSA 73.91, QED 0.4
Compound (SMILES): O=C(NC1CCCCN(Cc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: ONVNDGIKZIBRJW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay : Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was added to 140 of kinase buffer containing 0.25 ng fully phosphorylated, active Mouse ERK2 protein. Following a 30 minute incubation, the reactions were initiated by addition of 10 μl of kinase buffer containing 1 μM ERK2 IMAP substrate peptide (0.9 μM unlabeled IPTTPITTTYFFFK-CONH2 and 100 nM IPTTPITTTYFFFK(5-carboxyfluorescein)-CONH2) and 30 μM ATP. Reactions proceeded for 30 minutes before termination by addition of 60 μl IMAP detection beads in binding buffer. Plates were read as above after 30 minute binding equilibration. Active compounds were reconfirmed in an independent assay.
Measurement: IC50 = 249.4 nM (pChEMBL 6.599999904632568)
Descriptors: MW 425.54, ALogP 4.41, HBA 4, HBD 2, PSA 73.91, QED 0.5
Compound (SMILES): O=C(NC1CN(C(=O)OCc2ccccc2)CC(F)(F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: FOXHNZSWJJFAKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay : Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was added to 140 of kinase buffer containing 0.25 ng fully phosphorylated, active Mouse ERK2 protein. Following a 30 minute incubation, the reactions were initiated by addition of 10 μl of kinase buffer containing 1 μM ERK2 IMAP substrate peptide (0.9 μM unlabeled IPTTPITTTYFFFK-CONH2 and 100 nM IPTTPITTTYFFFK(5-carboxyfluorescein)-CONH2) and 30 μM ATP. Reactions proceeded for 30 minutes before termination by addition of 60 μl IMAP detection beads in binding buffer. Plates were read as above after 30 minute binding equilibration. Active compounds were reconfirmed in an independent assay.
Measurement: IC50 = 104.88 nM (pChEMBL 6.980000019073486)
Descriptors: MW 491.5, ALogP 4.4, HBA 5, HBD 2, PSA 100.21, QED 0.43
Compound (SMILES): COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CC(F)(F)C1
InChIKey: YSHWOGPAMQPDJF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay : Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was added to 140 of kinase buffer containing 0.25 ng fully phosphorylated, active Mouse ERK2 protein. Following a 30 minute incubation, the reactions were initiated by addition of 10 μl of kinase buffer containing 1 μM ERK2 IMAP substrate peptide (0.9 μM unlabeled IPTTPITTTYFFFK-CONH2 and 100 nM IPTTPITTTYFFFK(5-carboxyfluorescein)-CONH2) and 30 μM ATP. Reactions proceeded for 30 minutes before termination by addition of 60 μl IMAP detection beads in binding buffer. Plates were read as above after 30 minute binding equilibration. Active compounds were reconfirmed in an independent assay.
Measurement: IC50 = 17.35 nM (pChEMBL 7.760000228881836)
Descriptors: MW 495.51, ALogP 4.41, HBA 5, HBD 2, PSA 83.14, QED 0.41
Compound (SMILES): O=C(NC1CN(Cc2c(F)cccc2F)CC(F)(F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: MQVLTAAIDSDZAP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay : Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was added to 140 of kinase buffer containing 0.25 ng fully phosphorylated, active Mouse ERK2 protein. Following a 30 minute incubation, the reactions were initiated by addition of 10 μl of kinase buffer containing 1 μM ERK2 IMAP substrate peptide (0.9 μM unlabeled IPTTPITTTYFFFK-CONH2 and 100 nM IPTTPITTTYFFFK(5-carboxyfluorescein)-CONH2) and 30 μM ATP. Reactions proceeded for 30 minutes before termination by addition of 60 μl IMAP detection beads in binding buffer. Plates were read as above after 30 minute binding equilibration. Active compounds were reconfirmed in an independent assay.
Measurement: IC50 = 240.72 nM (pChEMBL 6.619999885559082)
Descriptors: MW 483.47, ALogP 4.54, HBA 4, HBD 2, PSA 73.91, QED 0.41
Compound (SMILES): O=C(NC1CCCNC1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: RZBZWRGMKYBNSB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay : Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was added to 140 of kinase buffer containing 0.25 ng fully phosphorylated, active Mouse ERK2 protein. Following a 30 minute incubation, the reactions were initiated by addition of 10 μl of kinase buffer containing 1 μM ERK2 IMAP substrate peptide (0.9 μM unlabeled IPTTPITTTYFFFK-CONH2 and 100 nM IPTTPITTTYFFFK(5-carboxyfluorescein)-CONH2) and 30 μM ATP. Reactions proceeded for 30 minutes before termination by addition of 60 μl IMAP detection beads in binding buffer. Plates were read as above after 30 minute binding equilibration. Active compounds were reconfirmed in an independent assay.
Measurement: IC50 = 835.46 nM (pChEMBL 6.079999923706055)
Descriptors: MW 321.38, ALogP 2.11, HBA 4, HBD 3, PSA 82.7, QED 0.69