lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(O)C#Cc1c(C(C)(C)C)sc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12
InChIKey: VTZNTDCHRUPJLN-NRFANRHFSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 499.68, ALogP 5.16, HBA 7, HBD 3, PSA 96.95, QED 0.32
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2F)nc2c(C#CCO)csc12)Cc1ccccc1
InChIKey: HJOKKEMYISOXJV-KRWDZBQOSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 433.51, ALogP 3.22, HBA 7, HBD 3, PSA 96.95, QED 0.4
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2F)nc2c(C#CC3(O)CCC3)csc12)Cc1ccccc1
InChIKey: DSURSLUTJPUVQM-IBGZPJMESA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 473.58, ALogP 4.14, HBA 7, HBD 3, PSA 96.95, QED 0.36
Compound (SMILES): C[C@H](O)C#Cc1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3F)nc12
InChIKey: ILKRBQZAUVEWOW-YJBOKZPZSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 447.54, ALogP 3.61, HBA 7, HBD 3, PSA 96.95, QED 0.39
Compound (SMILES): CC(C)(O)C#Cc1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3F)nc12
InChIKey: VNOBMKCNJFCWAR-SFHVURJKSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 461.57, ALogP 4, HBA 7, HBD 3, PSA 96.95, QED 0.38
Compound (SMILES): CC(C)(O)C#Cc1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12
InChIKey: MFNGBINZROMLAQ-FQEVSTJZSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 443.58, ALogP 3.86, HBA 7, HBD 3, PSA 96.95, QED 0.39
Compound (SMILES): CC(C)(C)C#Cc1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12
InChIKey: NVMAIAHDGXIJEP-NRFANRHFSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.6, ALogP 5.13, HBA 6, HBD 2, PSA 76.72, QED 0.41
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2)nc2c(C#CC3CC3)csc12)Cc1ccccc1
InChIKey: RPCPDDUHFKDKDO-NRFANRHFSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 425.56, ALogP 4.5, HBA 6, HBD 2, PSA 76.72, QED 0.45
Compound (SMILES): CC(O)C#Cc1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12
InChIKey: DPVHXFYKKIHBPW-FZCLLLDFSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 429.55, ALogP 3.47, HBA 7, HBD 3, PSA 96.95, QED 0.41
Compound (SMILES): CC(C)(O)C#Cc1csc2c(N[C@@H]3CCNC3)nc(-c3ccncc3)nc12
InChIKey: UKWPGBCZUJGNGS-OAHLLOKOSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 379.49, ALogP 2.65, HBA 7, HBD 3, PSA 82.96, QED 0.61
Compound (SMILES): CC1(O)CC2CCC(C1)N2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1
InChIKey: JGHULOSMMRVAPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.5, ALogP 2, HBA 8, HBD 2, PSA 104.29, QED 0.82
Compound (SMILES): CC1CN(c2cc(-c3cnc(N)nc3)nc(N3CC4CC3C4)n2)CC(C)O1
InChIKey: DYZLXXLOKOUKDT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 367.46, ALogP 1.73, HBA 8, HBD 1, PSA 93.29, QED 0.88
Compound (SMILES): Nc1ncc(-c2cc(N3CC4CCC(C3)O4)nc(N3CC4CC3C4)n2)cn1
InChIKey: DKRXGTYWALXJAK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 365.44, ALogP 1.48, HBA 8, HBD 1, PSA 93.29, QED 0.87
Compound (SMILES): Nc1ncc(-c2cc(N3CC4CC3C4)nc(N3CC4CC3C4)n2)cn1
InChIKey: CZRHZBIHLHCXPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 335.42, ALogP 1.71, HBA 7, HBD 1, PSA 84.06, QED 0.91
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)cc1OC(F)F
InChIKey: HMQRRSCMHZQDPF-FFKWVLBGSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 416.43, ALogP 2.3, HBA 8, HBD 1, PSA 89.63, QED 0.79
Compound (SMILES): N#Cc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)cnc1N
InChIKey: WHEBFHIMRACAIN-SPNRQUNLSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 375.44, ALogP 1.57, HBA 8, HBD 1, PSA 104.19, QED 0.86
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)cc1Cl
InChIKey: CIUCIJOSJULOMF-FFKWVLBGSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 384.87, ALogP 2.35, HBA 7, HBD 1, PSA 80.4, QED 0.87
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)cc1C(F)(F)F
InChIKey: JWBIIIWWXISFMI-FFKWVLBGSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 418.42, ALogP 2.72, HBA 7, HBD 1, PSA 80.4, QED 0.82
Compound (SMILES): Nc1ncc(-c2cc(N3C4CCC3CC(O)C4)nc(N3CC4CC3C4)n2)cn1
InChIKey: BODFGQVCSSGLMS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.47, ALogP 1.61, HBA 8, HBD 2, PSA 104.29, QED 0.83
Compound (SMILES): Nc1ncc(-c2cc(N3C4CCC3COC4)cc(N3CC4CC3C4)n2)cn1
InChIKey: KWRPESUSJWGKEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 364.45, ALogP 2.09, HBA 7, HBD 1, PSA 80.4, QED 0.89
Compound (SMILES): Nc1ncc(-c2cc(N3CC4CC3C4)cc(N3CC4CC3C4)n2)cn1
InChIKey: NIMUPTKFXPVBNG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 334.43, ALogP 2.32, HBA 6, HBD 1, PSA 71.17, QED 0.93
Compound (SMILES): Nc1ncc(-c2cc(N3C4CCC3COC4)nc(N3CC4CC3C4)n2)cn1
InChIKey: PFPGZLFOHGPWDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 365.44, ALogP 1.48, HBA 8, HBD 1, PSA 93.29, QED 0.87
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)cc(N3CC4CC3C4)n2)cn1
InChIKey: DQHPDKCVOTWESP-FQWOSJGLSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 350.43, ALogP 1.7, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): CC1(C)CN(c2cc(-c3cnc(N)nc3)nc(N3CC4CC3C4)n2)CCO1
InChIKey: XDSPWJUFJQMYAT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 367.46, ALogP 1.73, HBA 8, HBD 1, PSA 93.29, QED 0.88
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)cn1
InChIKey: IMVBBDWWVCRGQC-FFKWVLBGSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 351.41, ALogP 1.09, HBA 8, HBD 1, PSA 93.29, QED 0.88
Compound (SMILES): CC1CCCN1c1nc(-c2cnc(N)nc2)cc(C2CCOCC2)n1
InChIKey: JAZSQIUOZOFYBR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 340.43, ALogP 2.4, HBA 7, HBD 1, PSA 90.05, QED 0.92
Compound (SMILES): COC1CN(c2cc(C3CCN(C4COC4)CC3)cc(-c3cnc(N)c(C(F)(F)F)c3)n2)C1
InChIKey: YXHFEJKPGHQXIA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 463.5, ALogP 3.16, HBA 7, HBD 1, PSA 76.74, QED 0.73
Compound (SMILES): Nc1ncc(-c2cc(C3CCN(C4COC4)CC3)cc(N3CC(F)C3)n2)cc1C(F)(F)F
InChIKey: RHUTZUGSRQHNCU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 451.47, ALogP 3.48, HBA 6, HBD 1, PSA 67.51, QED 0.72
Compound (SMILES): Nc1ncc(-c2cc(C3CCN(C4COC4)CC3)cc(N3CC(F)C3)n2)cc1Cl
InChIKey: LMMAUWMPHHLYOK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 417.92, ALogP 3.12, HBA 6, HBD 1, PSA 67.51, QED 0.82
Compound (SMILES): Nc1ncc(-c2cc(C3CCN(C4COC4)CC3)cc(N3CC(F)C3)n2)cn1
InChIKey: BCINTQYTTGWVBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 384.46, ALogP 1.86, HBA 7, HBD 1, PSA 80.4, QED 0.86
Compound (SMILES): COCCN1C[C@@H]2[C@H](C1)[C@@H]2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(N2CC3CC2C3)n1
InChIKey: DVRHUQXGHBEDAO-YYKHQSAFSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 458.51, ALogP 2.61, HBA 8, HBD 1, PSA 89.63, QED 0.65
Compound (SMILES): CC(=O)N1C[C@@H]2[C@H](C1)[C@@H]2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(N2CC3CC2C3)n1
InChIKey: HWPLHPZKDMHJEB-GVHBLSMWSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.47, ALogP 2.51, HBA 7, HBD 1, PSA 97.47, QED 0.76
Compound (SMILES): CC(C)(O)CN1C[C@@H]2[C@H](C1)[C@@H]2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1
InChIKey: BWGLFFWGXPOKNH-CCOWWBRFSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 407.52, ALogP 1.53, HBA 8, HBD 2, PSA 104.29, QED 0.77
Compound (SMILES): Nc1ncc(-c2cc([C@@H]3[C@@H]4CN(C5COC5)C[C@@H]43)nc(N3CC4CC3C4)n2)cc1OC(F)F
InChIKey: SVLMRHPSEJFEMH-MEJJKBAISA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.5, ALogP 2.36, HBA 8, HBD 1, PSA 89.63, QED 0.71
Compound (SMILES): Nc1ncc(-c2cc([C@@H]3[C@@H]4CN(C5COC5)C[C@@H]43)nc(N3CC4CC3C4)n2)cc1C(F)(F)F
InChIKey: NZUBIUQZNHATSY-MEJJKBAISA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.49, ALogP 2.78, HBA 7, HBD 1, PSA 80.4, QED 0.75
Compound (SMILES): Nc1ncc(-c2cc([C@@H]3[C@@H]4CN(C5COC5)C[C@@H]43)nc(N3CC4CC3C4)n2)cc1OC(F)(F)F
InChIKey: DLQXECFBDCEYHS-MEJJKBAISA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 474.49, ALogP 2.66, HBA 8, HBD 1, PSA 89.63, QED 0.71
Compound (SMILES): Nc1ncc(-c2cc([C@@H]3[C@@H]4CN(C5COC5)C[C@@H]43)nc(C3CC3)n2)cc1OC(F)F
InChIKey: SIVLWIZLUHXNPY-ZSBFGKGUSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 415.44, ALogP 2.64, HBA 7, HBD 1, PSA 86.39, QED 0.78
Compound (SMILES): Nc1ncc(-c2cc([C@@H]3[C@@H]4CN(CC(F)(F)F)C[C@@H]43)nc(C3CC3)n2)cc1OC(F)F
InChIKey: BIYQRHZXPADJGI-DRXBFXEBSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 441.4, ALogP 3.81, HBA 6, HBD 1, PSA 77.16, QED 0.69
Compound (SMILES): COCCN1C[C@@H]2[C@H](C1)[C@@H]2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(C2CC2)n1
InChIKey: OLYWIXHTOPXVJH-ZSBFGKGUSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.46, ALogP 2.89, HBA 7, HBD 1, PSA 86.39, QED 0.71
Compound (SMILES): CC(C)(O)CN1C[C@@H]2[C@H](C1)[C@@H]2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(C2CC2)n1
InChIKey: DEJYDZZKKHKIFO-ZSBFGKGUSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 431.49, ALogP 3.02, HBA 7, HBD 2, PSA 97.39, QED 0.7
Compound (SMILES): CCC(=O)N1C[C@@H]2[C@H](C1)[C@@H]2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(N2CC3CC2C3)n1
InChIKey: MVTLZEOMIYGNHS-XIIQACHBSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 456.5, ALogP 2.9, HBA 7, HBD 1, PSA 97.47, QED 0.71
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC[C@H](F)C3)n2)cc1OC(F)F
InChIKey: DPZBFFFFALCALG-AVGNSLFASA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 422.41, ALogP 2.25, HBA 8, HBD 1, PSA 89.63, QED 0.78
Compound (SMILES): COC1CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3CC4CC3CO4)n2)C1
InChIKey: GMMNSAQVDHIDLL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 434.45, ALogP 1.92, HBA 9, HBD 1, PSA 98.86, QED 0.73
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4(CCC4)C3)n2)cc1OC(F)F
InChIKey: UVTJUTXKDRTFTM-KBPBESRZSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 430.46, ALogP 2.69, HBA 8, HBD 1, PSA 89.63, QED 0.77
Compound (SMILES): Nc1ncc(-c2cc(N3CC4CC3CO4)nc(N3CC4CCOC4C3)n2)cc1OC(F)F
InChIKey: PQABEINSFNPBFV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 446.46, ALogP 1.92, HBA 9, HBD 1, PSA 98.86, QED 0.74
Compound (SMILES): COC1(C)CN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1
InChIKey: LHPMUXVHRUPTLV-STQMWFEESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 434.45, ALogP 1.92, HBA 9, HBD 1, PSA 98.86, QED 0.73
Compound (SMILES): Nc1ncc(-c2cc(C3CN(C4COC4)C3)cc(C3CC3)n2)cc1OC(F)F
InChIKey: CWHKVZLAOQUEQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 388.42, ALogP 3, HBA 6, HBD 1, PSA 73.5, QED 0.82
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CCC3)n2)cc1OC(F)F
InChIKey: QTJIUZPHLKPFSR-STQMWFEESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 5.81 nM (pChEMBL 8.239999771118164)
Descriptors: MW 389.41, ALogP 2.97, HBA 7, HBD 1, PSA 86.39, QED 0.84
Compound (SMILES): COCCN1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(N2CC3CC2C3)n1
InChIKey: ISOBYEIHZQWUCD-KMZOKZLKSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 473.53, ALogP 2.23, HBA 9, HBD 1, PSA 92.87, QED 0.62
Compound (SMILES): COCCN1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nc(N2CC3CC2C3)n1
InChIKey: AQPZCJQYJRHUCO-KMZOKZLKSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 475.52, ALogP 2.65, HBA 8, HBD 1, PSA 83.64, QED 0.68
Compound (SMILES): CC(C)(C#N)c1cc(-c2cnc(N)c(OC(F)F)c2)nc(C2CC2)c1
InChIKey: CAAVUJCWQJPTNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 98.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 344.37, ALogP 4.01, HBA 5, HBD 1, PSA 84.82, QED 0.89
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(c5nccs5)C[C@@H]43)nc(N3CC4CC3C4)n2)cc1OC(F)F
InChIKey: JHBAKMOEUMYNQQ-ALRSZZJFSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 483.55, ALogP 3.63, HBA 9, HBD 1, PSA 93.29, QED 0.57
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)nc(N3CC4CC3C4)n2)cc1OC(F)F
InChIKey: IPDMZRFLCVZQRI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 4.98 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.42, ALogP 2.16, HBA 8, HBD 1, PSA 89.63, QED 0.81
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)nc(N3C[C@@H](F)[C@@H](F)C3)n2)cc1OC(F)F
InChIKey: UNFHZUOJCKFVRU-TXEJJXNPSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.39, ALogP 2.06, HBA 8, HBD 1, PSA 89.63, QED 0.72
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCCC3)n2)cc1OC(F)F
InChIKey: JGYWXOQRAOYMIO-STQMWFEESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 3.22 nM (pChEMBL 8.489999771118164)
Descriptors: MW 404.42, ALogP 2.3, HBA 8, HBD 1, PSA 89.63, QED 0.81
Compound (SMILES): COCCN1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(OC(F)(F)F)c2)nc(N2CC3CC2C3)n1
InChIKey: XEXRSTJNHZLFEP-KMZOKZLKSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 491.52, ALogP 2.53, HBA 9, HBD 1, PSA 92.87, QED 0.63
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)cc1OC1CC1
InChIKey: ZPNYXYHQECXGFC-WYUQMZMFSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 406.49, ALogP 2.24, HBA 8, HBD 1, PSA 89.63, QED 0.81
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@H]4CCO[C@H]4C3)n2)cc1OC(F)(F)F
InChIKey: CGXZJDHCAIYEJM-YSLLHCQFSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 464.45, ALogP 2.22, HBA 9, HBD 1, PSA 98.86, QED 0.73
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@H]4CCO[C@H]4C3)n2)cc1C(F)(F)F
InChIKey: LWHKDUWNAQWWTE-YSLLHCQFSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 448.45, ALogP 2.34, HBA 8, HBD 1, PSA 89.63, QED 0.77
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4COC[C@@H]43)nc(N3CC4CC3C4)n2)cn1
InChIKey: ZOOJYXXPAJRSOW-AFXHSMEJSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 336.4, ALogP 1.47, HBA 7, HBD 1, PSA 90.05, QED 0.91
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4COC[C@@H]43)nc(N3CC4CC3C4)n2)cc1OC(F)F
InChIKey: GVWUYBAEJAUWRW-WKHZBHJPSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 401.42, ALogP 2.68, HBA 7, HBD 1, PSA 86.39, QED 0.82
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4COC[C@@H]43)nc(N3CC4CC3C4)n2)cc1OC(F)(F)F
InChIKey: QPLRXRZDNKXMBV-WKHZBHJPSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 419.41, ALogP 2.98, HBA 7, HBD 1, PSA 86.39, QED 0.82
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC[C@@H](F)C3)n2)cc1OC(F)F
InChIKey: DPZBFFFFALCALG-AGIUHOORSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 422.41, ALogP 2.25, HBA 8, HBD 1, PSA 89.63, QED 0.78
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC(F)C3)n2)cc1OC(F)F
InChIKey: DPZBFFFFALCALG-SPOOISQMSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 422.41, ALogP 2.25, HBA 8, HBD 1, PSA 89.63, QED 0.78
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@H]4CCO[C@H]4C3)nc(N3CC4CC3C4)n2)cc1OC(F)F
InChIKey: LLQRDKMDLBVQHF-WREGTMTCSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 4.07 nM (pChEMBL 8.390000343322754)
Descriptors: MW 430.46, ALogP 2.55, HBA 8, HBD 1, PSA 89.63, QED 0.77
Compound (SMILES): Nc1ncc(-c2cc(N3CC4CC(C3)N4C3COC3)nc(C3CC3)n2)cc1OC(F)F
InChIKey: QSHLZPAYVLMRND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 430.46, ALogP 2.26, HBA 8, HBD 1, PSA 89.63, QED 0.75
Compound (SMILES): CC1(CN2C[C@@H]3[C@H](C2)[C@H]3c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)n2)COC1
InChIKey: LTEKAGJYZVBBSI-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 6.85 nM (pChEMBL 8.15999984741211)
Descriptors: MW 443.5, ALogP 3.28, HBA 7, HBD 1, PSA 86.39, QED 0.7
Compound (SMILES): CCc1nc(-c2cnc(N)c(OC(F)F)c2)cc([C@H]2[C@@H]3CN(CCOC)C[C@@H]32)n1
InChIKey: CVTRNIRFCGXRGB-MCBXIFIFSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 405.45, ALogP 2.58, HBA 7, HBD 1, PSA 86.39, QED 0.72
Compound (SMILES): CCc1nc(-c2cnc(N)c(OC(F)F)c2)cc([C@H]2[C@@H]3CN(C4COC4)C[C@@H]32)n1
InChIKey: MOAOKLLJRAJRDD-MCBXIFIFSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.43, ALogP 2.33, HBA 7, HBD 1, PSA 86.39, QED 0.79
Compound (SMILES): Cn1ccnc1N1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(N2CC3CC2C3)n1
InChIKey: GVGYBIXAAHYIHK-GEGCLIBWSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 480.52, ALogP 2.9, HBA 9, HBD 1, PSA 98.22, QED 0.58
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@H]4COC[C@H]4C3)nc(N3CC4CC3C4)n2)cc1OC(F)F
InChIKey: FKCBIQHNYKMEAU-LCBVDAKKSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 430.46, ALogP 2.4, HBA 8, HBD 1, PSA 89.63, QED 0.77
Compound (SMILES): Nc1ncc(-c2cc(N3CCC4(COC4)C3)nc(N3CC4CC3C4)n2)cc1OC(F)F
InChIKey: WGSMBXVQGDXHNU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 430.46, ALogP 2.55, HBA 8, HBD 1, PSA 89.63, QED 0.77
Compound (SMILES): Nc1ncc(-c2cc(N3CCC4(CCOC4)C3)nc(N3CC4CC3C4)n2)cc1OC(F)F
InChIKey: YGCGQOYIMWPKMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 4.58 nM (pChEMBL 8.34000015258789)
Descriptors: MW 444.49, ALogP 2.94, HBA 8, HBD 1, PSA 89.63, QED 0.75
Compound (SMILES): Nc1ncc(-c2cc(N3CCC4(CC3)COC4)nc(N3CC4CC3C4)n2)cc1OC(F)F
InChIKey: YTUXLLUNYDLIPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 5.85 nM (pChEMBL 8.229999542236328)
Descriptors: MW 444.49, ALogP 2.94, HBA 8, HBD 1, PSA 89.63, QED 0.75
Compound (SMILES): COC1CCN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CC4CC3C4)n2)C1
InChIKey: BIHMZTPOSJGNLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 7.36 nM (pChEMBL 8.130000114440918)
Descriptors: MW 418.45, ALogP 2.55, HBA 8, HBD 1, PSA 89.63, QED 0.77
Compound (SMILES): Nc1ncc(-c2cc(N3CCC3)nc(C3CCC3)n2)cc1OC(F)F
InChIKey: LRFAHHJYFKNONB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 4.99 nM (pChEMBL 8.300000190734863)
Descriptors: MW 347.37, ALogP 3.2, HBA 6, HBD 1, PSA 77.16, QED 0.89
Compound (SMILES): Nc1ncc(-c2cc(N3CCC3)nc(C3CC3)n2)cc1OC(F)F
InChIKey: VOMASGUVVFJTSE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 333.34, ALogP 2.81, HBA 6, HBD 1, PSA 77.16, QED 0.91
Compound (SMILES): Nc1ncc(-c2cc(C3CN(C4COC4)C3)nc(C3CC3)n2)cc1OC(F)F
InChIKey: FGNIKQZRPKYSHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 389.41, ALogP 2.4, HBA 7, HBD 1, PSA 86.39, QED 0.81
Compound (SMILES): CCn1cc(-c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)n2)cn1
InChIKey: NAWMWZACWGDVOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 372.38, ALogP 3.48, HBA 7, HBD 1, PSA 91.74, QED 0.71
Compound (SMILES): CC(=O)N1C[C@@H]2CN(c3cc(-c4cnc(N)c(OC(F)F)c4)nc(C4CC4)n3)C[C@@H]21
InChIKey: TXUARODLKLMPSW-ZFWWWQNUSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 416.43, ALogP 2.27, HBA 7, HBD 1, PSA 97.47, QED 0.8
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@H]4CN(C5COC5)[C@H]4C3)nc(C3CC3)n2)cc1OC(F)F
InChIKey: GUEHDMRTCRFZTF-BBRMVZONSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 430.46, ALogP 2.12, HBA 8, HBD 1, PSA 89.63, QED 0.75
Compound (SMILES): CC(O)CN1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(C2CC2)n1
InChIKey: HMPVZSQFMQBWOO-YYCMZWRXSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 5.52 nM (pChEMBL 8.260000228881836)
Descriptors: MW 417.46, ALogP 2.63, HBA 7, HBD 2, PSA 97.39, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(-c3cn4c(-c5cccc(O)c5)cnc4cn3)cc2)CC1
InChIKey: WEEZYMVETHCPPT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 1588 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.47, ALogP 3.52, HBA 6, HBD 1, PSA 56.9, QED 0.58
Compound (SMILES): Oc1cccc(-c2cnc3cnc(-c4cccs4)cn23)c1
InChIKey: FJDPHJPSCOLAFI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 2784 nM (pChEMBL 5.550000190734863)
Descriptors: MW 293.35, ALogP 3.83, HBA 5, HBD 1, PSA 50.42, QED 0.61
Compound (SMILES): COc1cc(-c2cnc3cnc(-c4ccc(NCCN5CCOCC5)nc4)cn23)ccc1O
InChIKey: HEDHQKQVFFVVIQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 1354 nM (pChEMBL 5.869999885559082)
Descriptors: MW 446.51, ALogP 2.92, HBA 9, HBD 2, PSA 97.04, QED 0.45
Compound (SMILES): COc1cc(-c2cnc3cnc(-c4ccc(N5CCN(C)CC5)nc4)cn23)ccc1O
InChIKey: WUJLKBJQKIOKOT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 1134 nM (pChEMBL 5.949999809265137)
Descriptors: MW 416.49, ALogP 2.92, HBA 8, HBD 1, PSA 79.02, QED 0.55