lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=Cc1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12
InChIKey: LOGYBDHXLFLDMI-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 387.51, ALogP 4.38, HBA 6, HBD 2, PSA 76.72, QED 0.49
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2)nc2c(-c3ccc(F)cc3)csc12)Cc1ccccc1
InChIKey: UNNPNANHLDJDDU-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 455.56, ALogP 5.54, HBA 6, HBD 2, PSA 76.72, QED 0.34
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2)nc2c(-c3cccnc3)csc12)Cc1ccccc1
InChIKey: SDBOGHWUDKMXNU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.56, ALogP 4.8, HBA 7, HBD 2, PSA 89.61, QED 0.38
Compound (SMILES): Cn1cc(-c2csc3c(NC[C@@H](N)Cc4ccccc4)nc(-c4ccncc4)nc23)cn1
InChIKey: UPSAZHZFIQLYFV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.56, ALogP 4.14, HBA 8, HBD 2, PSA 94.54, QED 0.39
Compound (SMILES): Cc1ccc(-c2csc3c(NC[C@@H](N)Cc4ccccc4)nc(-c4ccncc4)nc23)o1
InChIKey: QBNGELZZJYGSBU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.56, ALogP 5.3, HBA 7, HBD 2, PSA 89.86, QED 0.36
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2)nc2c(C3CC3)csc12)Cc1ccccc1
InChIKey: FHGCCUXQFXDBJU-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 401.54, ALogP 4.61, HBA 6, HBD 2, PSA 76.72, QED 0.47
Compound (SMILES): N[C@@H](CNc1nc(-c2ccncc2)nc2c(-c3ccn[nH]3)csc12)Cc1ccccc1
InChIKey: PJHIJSDFDBVWCD-QGZVFWFLSA-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 427.54, ALogP 4.13, HBA 7, HBD 3, PSA 105.4, QED 0.36
Compound (SMILES): Cn1ccc(-c2csc3c(NC[C@@H](N)Cc4ccccc4)nc(-c4ccncc4)nc23)n1
InChIKey: WSNHJIHQMSINHI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.56, ALogP 4.14, HBA 8, HBD 2, PSA 94.54, QED 0.39
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2F)nc2c(-c3cc[nH]n3)csc12)Cc1ccccc1
InChIKey: LELDDIIZPNTQMC-HNNXBMFYSA-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 445.53, ALogP 4.26, HBA 7, HBD 3, PSA 105.4, QED 0.35
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2)nc2c(-c3ccccc3)csc12)Cc1ccccc1
InChIKey: OVEZATCHLIWLOQ-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 437.57, ALogP 5.4, HBA 6, HBD 2, PSA 76.72, QED 0.36
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2)nc2c(-c3cc(C4CC4)[nH]n3)csc12)Cc1ccccc1
InChIKey: DVLDLOXMHXIZFK-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 467.6, ALogP 5, HBA 7, HBD 3, PSA 105.4, QED 0.3
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2F)nc2c(-c3ccc[nH]3)csc12)Cc1ccccc1
InChIKey: QTOVFONOFZBOGO-INIZCTEOSA-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 444.54, ALogP 4.87, HBA 6, HBD 3, PSA 92.51, QED 0.33
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2F)nc2c(-c3cc[nH]c3)csc12)Cc1ccccc1
InChIKey: FBHPDYZEWMOCKX-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 444.54, ALogP 4.87, HBA 6, HBD 3, PSA 92.51, QED 0.33
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2F)nc2c(-c3cc(C(F)(F)F)[nH]n3)csc12)Cc1ccccc1
InChIKey: QTYHLYNWGAPKDM-AWEZNQCLSA-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 513.52, ALogP 5.28, HBA 7, HBD 3, PSA 105.4, QED 0.26
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2F)nc2c(-c3cncnc3)csc12)Cc1ccccc1
InChIKey: YXQRWPZLJXSUAG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 457.54, ALogP 4.33, HBA 8, HBD 2, PSA 102.5, QED 0.37
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2F)nc2c(-c3cccnc3)csc12)Cc1ccccc1
InChIKey: WGSXHHJZVCHOMR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 456.55, ALogP 4.94, HBA 7, HBD 2, PSA 89.61, QED 0.36
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2F)nc2c(-c3ccc(CO)cc3)csc12)Cc1ccccc1
InChIKey: VCEBWVSGKWQMTN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 485.59, ALogP 5.03, HBA 7, HBD 3, PSA 96.95, QED 0.29
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2F)nc2c(-c3cccc(CO)c3)csc12)Cc1ccccc1
InChIKey: HMCGCQRDOFWQIN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 485.59, ALogP 5.03, HBA 7, HBD 3, PSA 96.95, QED 0.29
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2F)nc2c(-c3ccoc3)csc12)Cc1ccccc1
InChIKey: HAQOKRWHDUXYSR-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 445.52, ALogP 5.13, HBA 7, HBD 2, PSA 89.86, QED 0.36
Compound (SMILES): NCc1ccc(-c2csc3c(NC[C@@H](N)Cc4ccccc4)nc(-c4ccncc4F)nc23)cc1
InChIKey: MZBSVFXLXMUFSV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 484.6, ALogP 5, HBA 7, HBD 3, PSA 102.74, QED 0.29
Compound (SMILES): Cc1noc(C)c1-c1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3F)nc12
InChIKey: WVVRHGWWKQOUFD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 474.57, ALogP 5.15, HBA 8, HBD 2, PSA 102.75, QED 0.34
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2F)nc2c(-c3ccncc3)csc12)Cc1ccccc1
InChIKey: AMFGORYYOWOERK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 456.55, ALogP 4.94, HBA 7, HBD 2, PSA 89.61, QED 0.36
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2F)nc2c(-c3ccc(F)cc3)csc12)Cc1ccccc1
InChIKey: WMLGNKDNTDMOQC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 473.55, ALogP 5.68, HBA 6, HBD 2, PSA 76.72, QED 0.32
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2F)nc2c(-c3ccsc3)csc12)Cc1ccccc1
InChIKey: QMGBNPVEOCFZMZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 461.59, ALogP 5.6, HBA 7, HBD 2, PSA 76.72, QED 0.33
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2F)nc2c(-c3ccco3)csc12)Cc1ccccc1
InChIKey: ZVUNTYSFPSGRML-INIZCTEOSA-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 445.52, ALogP 5.13, HBA 7, HBD 2, PSA 89.86, QED 0.36
Compound (SMILES): Cc1ccccc1-c1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3F)nc12
InChIKey: ZLXLBUJTXOHNRH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 469.59, ALogP 5.85, HBA 6, HBD 2, PSA 76.72, QED 0.31
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2F)nc2c(-c3ccccc3)csc12)Cc1ccccc1
InChIKey: OCUHSBRTQROLKI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 455.56, ALogP 5.54, HBA 6, HBD 2, PSA 76.72, QED 0.34
Compound (SMILES): COCCN1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nc(N2CC3CC2C3)n1
InChIKey: ADYOOPFNIWFIJE-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 460.5, ALogP 3.03, HBA 7, HBD 1, PSA 80.4, QED 0.71
Compound (SMILES): COCCN1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1
InChIKey: BLCTYYGVJKXKNN-WDVLCFDHSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 393.5, ALogP 1.41, HBA 8, HBD 1, PSA 93.29, QED 0.79
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cc1OC(F)(F)F
InChIKey: SJWQYTUGIWKENO-RYUDHWBXSA-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 393.37, ALogP 2.87, HBA 7, HBD 1, PSA 86.39, QED 0.85
Compound (SMILES): COC1CN(c2nc(-c3cnc(N)nc3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1
InChIKey: YDFVEZRMDIJHTR-RYUDHWBXSA-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 355.4, ALogP 0.33, HBA 9, HBD 1, PSA 102.52, QED 0.83
Compound (SMILES): CC1(C)CN(c2nc(-c3cnc(N)nc3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1
InChIKey: FTIQGWKXHFTQPX-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 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 353.43, ALogP 1.34, HBA 8, HBD 1, PSA 93.29, QED 0.88
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CN4C3COC3)nc(N3CC4CC3C4)n2)cc1OC(F)F
InChIKey: CZOWYUABSGCKNA-UAOKOLBASA-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 471.51, ALogP 1.98, HBA 9, HBD 1, PSA 92.87, QED 0.68
Compound (SMILES): COC(C)(C)C(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(N2CC3CC2C3)n1
InChIKey: XUBPOZIIUAJVKQ-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 = 1 nM (pChEMBL 9)
Descriptors: MW 515.57, ALogP 2.54, HBA 9, HBD 1, PSA 109.94, QED 0.59
Compound (SMILES): COCC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(N2CC3CC2C3)n1
InChIKey: ODOGQJQUGBTLES-UAOKOLBASA-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 487.51, ALogP 1.76, HBA 9, HBD 1, PSA 109.94, QED 0.62
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@@H](F)[C@@H](F)C3)n2)cc1OC(F)F
InChIKey: SCQHGYDRXQENAJ-ZDEQEGDKSA-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 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.4, ALogP 2.2, HBA 8, HBD 1, PSA 89.63, QED 0.71
Compound (SMILES): Nc1ncc(-c2cc(C34CC(CN3)C4)nc(N3CC4CC3C4)n2)cn1
InChIKey: XWFUJKBWVNDHJB-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 335.42, ALogP 1.32, HBA 7, HBD 2, PSA 92.85, QED 0.87
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC3)n2)cc1OC(F)F
InChIKey: CPVPPNQGLSYXOE-RYUDHWBXSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 390.39, ALogP 1.91, HBA 8, HBD 1, PSA 89.63, QED 0.83
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC(F)C3)n2)cc1OC(F)F
InChIKey: OKULCSLOCSMMHV-RYUDHWBXSA-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 408.38, ALogP 1.86, HBA 8, HBD 1, PSA 89.63, QED 0.8
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@@H]4C[C@H]3CO4)n2)cn1
InChIKey: HSBNVNGKTAVJHS-XUXIUFHCSA-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 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 367.41, ALogP 0.47, HBA 9, HBD 1, PSA 102.52, QED 0.83
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC(F)(F)C3)n2)cc1OC(F)F
InChIKey: DQRZBKUTWUKQTR-QWRGUYRKSA-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 426.37, ALogP 2.15, HBA 8, HBD 1, PSA 89.63, QED 0.73
Compound (SMILES): Nc1ncc(-c2cc(C3CC4CCC(C3)N4CC(F)(F)F)nc(N3CC4CC3C4)n2)cn1
InChIKey: FAZLUWZDUUIPOU-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 445.49, ALogP 3.39, HBA 7, HBD 1, PSA 84.06, QED 0.77
Compound (SMILES): CC(C)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1
InChIKey: KUUCCGRZWNVMGL-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 392.51, ALogP 1.79, HBA 8, HBD 1, PSA 87.3, QED 0.84
Compound (SMILES): CCN1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1
InChIKey: LBFZXQZDVZEQBX-UAOKOLBASA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 378.48, ALogP 1.4, HBA 8, HBD 1, PSA 87.3, QED 0.85
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CN4C3COC3)nc(N3CC4CC3C4)n2)cn1
InChIKey: VLTWCIKZGRWJMI-UAOKOLBASA-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 406.49, ALogP 0.78, HBA 9, HBD 1, PSA 96.53, QED 0.79
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H](F)[C@@H](F)C3)nc(N3CC4CC3C4)n2)cn1
InChIKey: OGKHCZRYHVKAIN-VXQVPQEFSA-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 359.38, ALogP 1.61, HBA 7, HBD 1, PSA 84.06, QED 0.89
Compound (SMILES): CC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(N2CC3CC2C3)n1
InChIKey: XMZXDCOVQFTGJJ-UAOKOLBASA-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 nM (pChEMBL 8.399999618530273)
Descriptors: MW 457.49, ALogP 2.13, HBA 8, HBD 1, PSA 100.71, QED 0.73
Compound (SMILES): CC(=O)N1C2CCC1CC(c1cc(-c3cnc(N)nc3)nc(N3CC4CC3C4)n1)C2
InChIKey: KBSURIHPJSRXTR-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 405.51, ALogP 2.37, HBA 7, HBD 1, PSA 101.13, QED 0.84
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC4(CC3)CC(F)C4)n2)cn1
InChIKey: OGODVBUOOLGXFP-HOTGVXAUSA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 411.49, ALogP 2.21, HBA 8, HBD 1, PSA 93.29, QED 0.82
Compound (SMILES): CN1C[C@H]2C[C@@H](C1)N(c1nc(-c3cnc(N)nc3)cc(N3C[C@@H]4C[C@H]3CO4)n1)C2
InChIKey: ZMPZEXAURKVYPC-OEAJRASXSA-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 394.48, ALogP 0.63, HBA 9, HBD 1, PSA 96.53, QED 0.8
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCCC(F)(F)CC3)n2)cn1
InChIKey: XBCBHSCRLAQNQV-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.44, ALogP 2.12, HBA 8, HBD 1, PSA 93.29, QED 0.83
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCN(C4CCC4)CC3)n2)cn1
InChIKey: XMYBKVNEGAPUOU-IRXDYDNUSA-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 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 408.51, ALogP 1.17, HBA 9, HBD 1, PSA 96.53, QED 0.8
Compound (SMILES): CN1CC2(CCN(c3nc(-c4cnc(N)nc4)cc(N4C[C@@H]5C[C@H]4CO5)n3)CC2)C1
InChIKey: PTDREYGDSCJNMH-HOTGVXAUSA-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 408.51, ALogP 1.03, HBA 9, HBD 1, PSA 96.53, QED 0.8
Compound (SMILES): CCN(CC)c1nc(-c2cnc(N)nc2)cc(N2C[C@@H]3C[C@H]2CO3)n1
InChIKey: UWFQBSNGFHDXSK-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 341.42, ALogP 1.34, HBA 8, HBD 1, PSA 93.29, QED 0.87
Compound (SMILES): CN1CCN(c2nc(-c3cnc(N)nc3)cc(N3C[C@@H]4C[C@H]3CO4)n2)CC1
InChIKey: HQWAEMYGINCTLI-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 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 368.45, ALogP 0.25, HBA 9, HBD 1, PSA 96.53, QED 0.82
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCCCC3)n2)cn1
InChIKey: RMLFLKQCHUVVOG-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 353.43, ALogP 1.48, HBA 8, HBD 1, PSA 93.29, QED 0.89
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC3)n2)cn1
InChIKey: OMRATHMOPAVQRE-RYUDHWBXSA-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 325.38, ALogP 0.7, HBA 8, HBD 1, PSA 93.29, QED 0.88
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@@H]4CC(F)(F)C[C@@H]4C3)n2)cn1
InChIKey: BUKPQFLVVNDXES-NEBZKDRISA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.45, ALogP 1.97, HBA 8, HBD 1, PSA 93.29, QED 0.81
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCCC3)n2)cn1
InChIKey: OGTRDZVBYRYPPK-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 339.4, ALogP 1.09, HBA 8, HBD 1, PSA 93.29, QED 0.89
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC(F)(F)C3)n2)cn1
InChIKey: NJWXGOFJNJCSCI-QWRGUYRKSA-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 361.36, ALogP 0.95, HBA 8, HBD 1, PSA 93.29, QED 0.86
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4(CCC4(F)F)C3)n2)cn1
InChIKey: CJUJQYUELKSMNA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 401.42, ALogP 1.73, HBA 8, HBD 1, PSA 93.29, QED 0.83
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@H]4CCC(F)(F)[C@H]4C3)n2)cn1
InChIKey: OEHXVBRZQHVHGC-UNQGMJICSA-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 415.45, ALogP 1.97, HBA 8, HBD 1, PSA 93.29, QED 0.81
Compound (SMILES): CN1CCCC12CN(c1nc(-c3cnc(N)nc3)cc(N3C[C@@H]4C[C@H]3CO4)n1)C2
InChIKey: VSILMVUVNGBLCP-GJZGRUSLSA-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 394.48, ALogP 0.78, HBA 9, HBD 1, PSA 96.53, QED 0.81
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC4(CC3)CC4)n2)cn1
InChIKey: QWKHMLLHTKWYBH-GJZGRUSLSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 379.47, ALogP 1.87, HBA 8, HBD 1, PSA 93.29, QED 0.86
Compound (SMILES): Nc1ncc(-c2cc(N3CC4CCC(C3)N4C3COC3)nc(N3CC4CC3C4)n2)cn1
InChIKey: AVMAKZPYLYQGBU-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 420.52, ALogP 1.17, HBA 9, HBD 1, PSA 96.53, QED 0.78
Compound (SMILES): CC(=O)N1CC2C(C1)C2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1
InChIKey: NZBDYAFNEYHUIX-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 377.45, ALogP 1.31, HBA 7, HBD 1, PSA 101.13, QED 0.86
Compound (SMILES): CC(C)(O)CN1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1
InChIKey: UPPOTPWTSBMWJD-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 = 10 nM (pChEMBL 8)
Descriptors: MW 422.54, ALogP 1.15, HBA 9, HBD 2, PSA 107.53, QED 0.73
Compound (SMILES): COCCN1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1
InChIKey: XKNGCBRBLJPWGG-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 = 10 nM (pChEMBL 8)
Descriptors: MW 408.51, ALogP 1.02, HBA 9, HBD 1, PSA 96.53, QED 0.75
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC4C3)n2)cc1OC(F)F
InChIKey: MUKLFHZULONXOZ-HOAMVYINSA-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 416.43, ALogP 2.16, HBA 8, HBD 1, PSA 89.63, QED 0.79
Compound (SMILES): CC(=O)N1CC2C(C1)C2c1cc(-c2cnc(N)nc2)nc(C2CC2)n1
InChIKey: AUONGMOFXLXTMZ-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 336.4, ALogP 1.58, HBA 6, HBD 1, PSA 97.89, QED 0.91
Compound (SMILES): Nc1ncc(-c2cc(N3C4CCCC3CCC4)nc(N3CC4CC3C4)n2)cn1
InChIKey: ZHGVBIYZPZSQPU-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 377.5, ALogP 3.03, HBA 7, HBD 1, PSA 84.06, QED 0.88
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@@H](F)[C@@H](F)C3)n2)cn1
InChIKey: ISKCSJVYMZOHGJ-ZDEQEGDKSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 375.38, ALogP 0.99, HBA 8, HBD 1, PSA 93.29, QED 0.85
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC(F)(F)C3)n2)cn1
InChIKey: KJZLXLMMJDGCOC-RYUDHWBXSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 375.38, ALogP 1.34, HBA 8, HBD 1, PSA 93.29, QED 0.86
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC(F)C3)n2)cn1
InChIKey: DHPSBVBDUXAKEU-RYUDHWBXSA-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 343.37, ALogP 0.65, HBA 8, HBD 1, PSA 93.29, QED 0.87
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCN(C4CC4)CC3)n2)cn1
InChIKey: VQILONAABBQXLT-HOTGVXAUSA-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 394.48, ALogP 0.78, HBA 9, HBD 1, PSA 96.53, QED 0.81
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@H]4C[C@@H]3CC4(F)F)n2)cn1
InChIKey: ZNSLDXIIRLCDPW-MQYQWHSLSA-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 401.42, ALogP 1.73, HBA 8, HBD 1, PSA 93.29, QED 0.83
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC(C(F)(F)F)CC3)n2)cn1
InChIKey: AUMYOSIUTWNDLY-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 421.43, ALogP 2.27, HBA 8, HBD 1, PSA 93.29, QED 0.81
Compound (SMILES): N#CC1(c2cc(-c3cnc(N)nc3)nc(N3CC4CC3C4)c2)CCC1
InChIKey: CGGDACGWFUNJMK-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 332.41, ALogP 2.66, HBA 6, HBD 1, PSA 91.72, QED 0.93
Compound (SMILES): N#CC1(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CC4CC3C4)n2)CCC1
InChIKey: TZIWLFKVKUYMKV-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 398.42, ALogP 3.27, HBA 7, HBD 1, PSA 100.95, QED 0.82
Compound (SMILES): Nc1ncc(-c2cc(N3CC4CC4C3)nc(N3CC4CC3C4)n2)cc1OC(F)F
InChIKey: TWDABEJSRHDNBG-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 nM (pChEMBL 8.699999809265137)
Descriptors: MW 400.43, ALogP 2.78, HBA 7, HBD 1, PSA 80.4, QED 0.83
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)cc1C1CC1
InChIKey: RZLSUZJLOTVTDI-PFWSDMIYSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.49, ALogP 2.57, HBA 7, HBD 1, PSA 80.4, QED 0.86
Compound (SMILES): CC(C)Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)cnc1N
InChIKey: QDFUJSRZFNXIAX-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 408.51, ALogP 2.48, HBA 8, HBD 1, PSA 89.63, QED 0.81
Compound (SMILES): CC(C)Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N
InChIKey: OKDLCUWJUVASGN-GJZGRUSLSA-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 367.45, ALogP 2.76, HBA 7, HBD 1, PSA 86.39, QED 0.87
Compound (SMILES): Nc1ncc(-c2cc(C3CC4CCC(C3)N4)nc(N3CC4CC3C4)n2)cn1
InChIKey: MDEUODVHSNTMNQ-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 363.47, ALogP 2.11, HBA 7, HBD 2, PSA 92.85, QED 0.86
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCN(CC4CC4)CC3)n2)cn1
InChIKey: BNMABMNXYGQLNI-IRXDYDNUSA-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 408.51, ALogP 1.03, HBA 9, HBD 1, PSA 96.53, QED 0.78
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)cc(N3CC4CC3C4)n2)cc1OC(F)F
InChIKey: TVGVQIIUAXYHBA-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 415.44, ALogP 2.9, HBA 7, HBD 1, PSA 76.74, QED 0.8
Compound (SMILES): Nc1ncc(-c2cc(N3CC4CC3C4)nc(N3C[C@@H]4C[C@H]3CO4)n2)cn1
InChIKey: YQNVXGPGMXZYHV-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 351.41, ALogP 1.09, HBA 8, HBD 1, PSA 93.29, QED 0.88
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC4C3)n2)cn1
InChIKey: GTPHHKGRYBWHKR-OQSWDALSSA-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 351.41, ALogP 0.95, HBA 8, HBD 1, PSA 93.29, QED 0.87
Compound (SMILES): CC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1
InChIKey: BCNNZPJMZBQCSZ-UAOKOLBASA-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 392.47, ALogP 0.92, HBA 8, HBD 1, PSA 104.37, QED 0.82
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CS4(=O)=O)nc(N3CC4CC3C4)n2)cn1
InChIKey: OXYLYZSVDBBZGD-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 399.48, ALogP 0.49, HBA 9, HBD 1, PSA 118.2, QED 0.79
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CN4CC(F)(F)F)nc(N3CC4CC3C4)n2)cn1
InChIKey: YVKYSYILKUDWPF-MOQPVCNJSA-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 432.45, ALogP 1.94, HBA 8, HBD 1, PSA 87.3, QED 0.78
Compound (SMILES): Nc1ncc(-c2cc(N3C4CCCC3CC4)nc(N3CC4CC3C4)n2)cn1
InChIKey: JBAGNQPRECKCRJ-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.47, ALogP 2.64, HBA 7, HBD 1, PSA 84.06, QED 0.9
Compound (SMILES): N#CC1(c2cc(-c3cnc(N)nc3)nc(N3CC4CC3C4)n2)CCC1
InChIKey: WNKNJRXJFOCYQM-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 333.4, ALogP 2.06, HBA 7, HBD 1, PSA 104.61, QED 0.92
Compound (SMILES): Nc1ncc(-c2nc(N3CC4CC3C4)nc(N3C[C@@H]4C[C@H]3CO4)c2F)cn1
InChIKey: JCBMHUATPABRIB-DCPRQKDISA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 369.4, ALogP 1.23, HBA 8, HBD 1, PSA 93.29, QED 0.86