lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCCCN(CCCc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: JBGVLSLGMIGHKJ-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 = 72.48 nM (pChEMBL 7.139999866485596)
Descriptors: MW 453.59, ALogP 4.84, HBA 4, HBD 2, PSA 73.91, QED 0.42
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(CC(O)c5ccccc5F)C4)cc23)ccn1
InChIKey: NCNKCVSQZMOPBK-VGOKPJQXSA-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 = 180.57 nM (pChEMBL 6.739999771118164)
Descriptors: MW 473.55, ALogP 4, HBA 5, HBD 3, PSA 94.14, QED 0.39
Compound (SMILES): COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nccn5c4)c3c2)C[C@H](C(F)(F)F)C1
InChIKey: XPMXTVNPOHZJTA-VQTJNVASSA-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 = 17.96 nM (pChEMBL 7.75)
Descriptors: MW 566.56, ALogP 5.21, HBA 6, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nccn5c4)c3c2)C[C@@H](C(F)(F)F)C1
InChIKey: XPMXTVNPOHZJTA-WOJBJXKFSA-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 = 180.6 nM (pChEMBL 6.739999771118164)
Descriptors: MW 566.56, ALogP 5.21, HBA 6, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): COc1cccc(F)c1CN1CCC(O[Si](C)(C)C(C)(C)C)C(NC(=O)c2ccc3[nH]nc(-c4ccc5nccn5c4)c3c2)C1
InChIKey: UDSOQCWAMOZOQI-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 = 317.91 nM (pChEMBL 6.5)
Descriptors: MW 628.83
Compound (SMILES): COc1cccc(F)c1CN1CCC(O)C(NC(=O)c2ccc3[nH]nc(-c4ccc5nccn5c4)c3c2)C1
InChIKey: DLVODAULAXDEPR-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 = 42.13 nM (pChEMBL 7.380000114440918)
Descriptors: MW 514.56, ALogP 3.39, HBA 7, HBD 3, PSA 107.78, QED 0.32
Compound (SMILES): COc1cccc(F)c1CN1CCC(F)C(NC(=O)c2ccc3[nH]nc(-c4ccc5nccn5c4)c3c2)C1
InChIKey: HYLDAIHQKZZJEN-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 = 16.26 nM (pChEMBL 7.789999961853027)
Descriptors: MW 516.55, ALogP 4.37, HBA 6, HBD 2, PSA 87.55, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1
InChIKey: LSRMWHJDMLPCNH-PBHICJAKSA-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 = 143.91 nM (pChEMBL 6.840000152587891)
Descriptors: MW 379.42, ALogP 1.65, HBA 6, HBD 3, PSA 109, QED 0.59
Compound (SMILES): O=C(NC1CCCCN(CCc2ccccc2F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: VNIQLSAFOKFXMR-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.55, ALogP 4.59, HBA 4, HBD 2, PSA 73.91, QED 0.44
Compound (SMILES): COC(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1ccccc1
InChIKey: FSXUVCIWJCTTLC-QPPBQGQZSA-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 = 40.68 nM (pChEMBL 7.389999866485596)
Descriptors: MW 469.55, ALogP 3.56, HBA 6, HBD 2, PSA 100.21, QED 0.42
Compound (SMILES): COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccn5ncnc5c4)c3c2)C1
InChIKey: WPZSXUXPJZUZFT-LJQANCHMSA-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 = 68.94 nM (pChEMBL 7.159999847412109)
Descriptors: MW 499.55, ALogP 3.81, HBA 7, HBD 2, PSA 100.44, QED 0.37
Compound (SMILES): COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nc(C)nn5c4)c3c2)C1
InChIKey: ADSFVUQFYQSXHD-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 = 22.17 nM (pChEMBL 7.650000095367432)
Descriptors: MW 513.58, ALogP 4.12, HBA 7, HBD 2, PSA 100.44, QED 0.35
Compound (SMILES): COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nncn5c4)c3c2)C1
InChIKey: VZJKSDJVERPOPJ-LJQANCHMSA-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 = 6.46 nM (pChEMBL 8.1899995803833)
Descriptors: MW 499.55, ALogP 3.81, HBA 7, HBD 2, PSA 100.44, QED 0.37
Compound (SMILES): COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C
InChIKey: AJPHAKJTBZKFNC-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 = 26.83 nM (pChEMBL 7.570000171661377)
Descriptors: MW 487.58, ALogP 4.86, HBA 5, HBD 2, PSA 83.14, QED 0.41
Compound (SMILES): COc1cccc(F)c1CN1CCCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)C1C
InChIKey: LQTMNJRMMZIZJK-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 = 66.93 nM (pChEMBL 7.170000076293945)
Descriptors: MW 487.58, ALogP 4.86, HBA 5, HBD 2, PSA 83.14, QED 0.41
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(CC(F)(F)c5ccccc5F)C4)cc23)ccn1
InChIKey: CNRNYIJMSKTKEW-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 = 169.65 nM (pChEMBL 6.769999980926514)
Descriptors: MW 493.53, ALogP 5.06, HBA 4, HBD 2, PSA 73.91, QED 0.39
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(CC(F)(F)c5ccccc5)C4)cc23)ccn1
InChIKey: LKXVHUYLFCDJCX-JOCHJYFZSA-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 = 76.51 nM (pChEMBL 7.119999885559082)
Descriptors: MW 475.54, ALogP 4.92, HBA 4, HBD 2, PSA 73.91, QED 0.42
Compound (SMILES): O=C(NC1CCCCN(CCc2cccc3ccccc23)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: WCLLDVNOTQLJPF-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 = 12.87 nM (pChEMBL 7.889999866485596)
Descriptors: MW 489.62, ALogP 5.61, HBA 4, HBD 2, PSA 73.91, QED 0.33
Compound (SMILES): O=C(NC1CCCCN(CCc2cccc(F)c2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: VTXKIYDRVGHBBL-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 = 13.41 nM (pChEMBL 7.869999885559082)
Descriptors: MW 457.55, ALogP 4.59, HBA 4, HBD 2, PSA 73.91, QED 0.44
Compound (SMILES): COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5ncsc5c4)c3c2)C1
InChIKey: KVVIWBKJXTXHOH-LJQANCHMSA-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 = 28.25 nM (pChEMBL 7.550000190734863)
Descriptors: MW 515.61, ALogP 5.38, HBA 6, HBD 2, PSA 83.14, QED 0.32
Compound (SMILES): CCc1nnc2ccc(-c3n[nH]c4ccc(C(=O)N[C@@H]5CCCN(Cc6c(F)cccc6OC)C5)cc34)cn12
InChIKey: HZMHRMHCCFRYBN-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 = 70.92 nM (pChEMBL 7.150000095367432)
Descriptors: MW 527.6, ALogP 4.38, HBA 7, HBD 2, PSA 100.44, QED 0.33
Compound (SMILES): CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccc5nccn5c4)c3c2)CCC1C1CC1
InChIKey: UTSONUIDOHQLJQ-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 = 394.74 nM (pChEMBL 6.400000095367432)
Descriptors: MW 414.51, ALogP 3.48, HBA 5, HBD 2, PSA 78.32, QED 0.54
Compound (SMILES): COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccc5nccn5c4)c3c2)CCC1C1CC1
InChIKey: YDTYYMZZBCKIOD-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 = 49.32 nM (pChEMBL 7.309999942779541)
Descriptors: MW 538.63, ALogP 5.2, HBA 6, HBD 2, PSA 87.55, QED 0.3
Compound (SMILES): O=C(N[C@@H]1CCCN(Cc2ncon2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: MCBOLGBHTRWCGK-MRXNPFEDSA-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 = 50.09 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.45, ALogP 2.4, HBA 7, HBD 2, PSA 112.83, QED 0.53
Compound (SMILES): O=C(NC1CN(Cc2ccccc2F)CC(F)(F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: MBJUQBLACPYXNF-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 = 126.56 nM (pChEMBL 6.900000095367432)
Descriptors: MW 465.48, ALogP 4.4, HBA 4, HBD 2, PSA 73.91, QED 0.46
Compound (SMILES): O=C(NC1CN(Cc2ccccc2)CC(F)(F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: GFUGUYICEQXOQK-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 = 143.57 nM (pChEMBL 6.840000152587891)
Descriptors: MW 447.49, ALogP 4.26, HBA 4, HBD 2, PSA 73.91, QED 0.48
Compound (SMILES): O=C(NC1CCCCN(CCc2ccc(F)cc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: XJCGSWXUQJBUHU-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 = 98.08 nM (pChEMBL 7.010000228881836)
Descriptors: MW 457.55, ALogP 4.59, HBA 4, HBD 2, PSA 73.91, QED 0.44
Compound (SMILES): COC(=O)[C@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1ccccc1
InChIKey: FSXUVCIWJCTTLC-ZJSXRUAMSA-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 = 132.87 nM (pChEMBL 6.880000114440918)
Descriptors: MW 469.55, ALogP 3.56, HBA 6, HBD 2, PSA 100.21, QED 0.42
Compound (SMILES): O=C(CN1CCCCC(NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1)c1ccccc1
InChIKey: WZKCJUPTNXTGPZ-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 = 34.84 nM (pChEMBL 7.460000038146973)
Descriptors: MW 453.55, ALogP 4.09, HBA 5, HBD 2, PSA 90.98, QED 0.43
Compound (SMILES): COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nsnc5c4)c3c2)C1
InChIKey: JIMBVFGBHMURTA-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 = 175.42 nM (pChEMBL 6.760000228881836)
Descriptors: MW 516.6, ALogP 4.78, HBA 7, HBD 2, PSA 96.03, QED 0.34
Compound (SMILES): COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nonc5c4)c3c2)C1
InChIKey: RIRNVZABJCSUBG-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 = 300.92 nM (pChEMBL 6.519999980926514)
Descriptors: MW 500.53, ALogP 4.31, HBA 7, HBD 2, PSA 109.17, QED 0.36
Compound (SMILES): COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nc(C(F)(F)F)nn5c4)c3c2)C1
InChIKey: FFRHYIGALQAZAY-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 = 822.31 nM (pChEMBL 6.079999923706055)
Descriptors: MW 567.55, ALogP 4.83, HBA 7, HBD 2, PSA 100.44, QED 0.29
Compound (SMILES): COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4nc5ccccc5s4)c3c2)C1
InChIKey: JANKEFFANZEYJE-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 = 296.49 nM (pChEMBL 6.53000020980835)
Descriptors: MW 515.61, ALogP 5.38, HBA 6, HBD 2, PSA 83.14, QED 0.32
Compound (SMILES): COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nccn5c4)c3c2)CCC1=O
InChIKey: LWSNVAGDAMQMGZ-LJQANCHMSA-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 = 69.19 nM (pChEMBL 7.159999847412109)
Descriptors: MW 512.55, ALogP 3.95, HBA 6, HBD 2, PSA 104.62, QED 0.36
Compound (SMILES): O=C(NC12CC1CCN(Cc1ccccc1)C2)c1ccc2[nH]nc(-c3ccc4nccn4c3)c2c1
InChIKey: FUQZSCWIRRBUBS-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 = 199.62 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.56, ALogP 4.27, HBA 5, HBD 2, PSA 78.32, QED 0.41
Compound (SMILES): CN(C)C(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1ccccc1
InChIKey: CCOONGSQHGNJRW-RDGATRHJSA-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 = 51.31 nM (pChEMBL 7.289999961853027)
Descriptors: MW 482.59, ALogP 3.48, HBA 5, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): COc1ccccc1CCN1CCCCC(NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1
InChIKey: FXPFXHSFRYOWJR-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 = 31.07 nM (pChEMBL 7.510000228881836)
Descriptors: MW 469.59, ALogP 4.46, HBA 5, HBD 2, PSA 83.14, QED 0.42
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](C(=O)NCc2ccccc2)N(Cc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: RRMIDCKHZVDROT-OFSOJUDTSA-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 = 47.53 nM (pChEMBL 7.320000171661377)
Descriptors: MW 544.66, ALogP 4.7, HBA 5, HBD 3, PSA 103.01, QED 0.26
Compound (SMILES): CCNC(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1ccccc1
InChIKey: SYJWHQXNBDMMME-RDGATRHJSA-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 = 48.34 nM (pChEMBL 7.320000171661377)
Descriptors: MW 482.59, ALogP 3.52, HBA 5, HBD 3, PSA 103.01, QED 0.37
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1ccccc1)C(C)C
InChIKey: FJEUVOWETBGDAF-UHSQPCAPSA-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 = 262.24 nM (pChEMBL 6.579999923706055)
Descriptors: MW 552.72, ALogP 5.18, HBA 5, HBD 3, PSA 103.01, QED 0.27
Compound (SMILES): O=C(NC1CCCCN(CC2CCc3ccccc32)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: BMRYKEJDIAKWKW-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 = 85.42 nM (pChEMBL 7.070000171661377)
Descriptors: MW 465.6, ALogP 4.94, HBA 4, HBD 2, PSA 73.91, QED 0.44
Compound (SMILES): O=C(N[C@@H]1CC[C@H](C(=O)NCc2ccccc2)NC1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: NITVGZXWRVOTRX-NFBKMPQASA-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 = 371.03 nM (pChEMBL 6.429999828338623)
Descriptors: MW 454.53, ALogP 2.79, HBA 5, HBD 4, PSA 111.8, QED 0.36
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](C(=O)NCc2ccccc2)NC1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: NITVGZXWRVOTRX-OFNKIYASSA-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 = 119.93 nM (pChEMBL 6.920000076293945)
Descriptors: MW 454.53, ALogP 2.79, HBA 5, HBD 4, PSA 111.8, QED 0.36
Compound (SMILES): COc1cccc(F)c1CN1C[C@@H](C)C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nc(C)sc5c4)c3c2)C1
InChIKey: DIRLZPUXYYONHN-LAUBAEHRSA-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 = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 543.67, ALogP 5.94, HBA 6, HBD 2, PSA 83.14, QED 0.28