lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CN2CCN(c3nc(-c4ccncc4)nc4sc5c(c34)CCCC5)CC2)cc1
InChIKey: AJMLFUUZTZPPFA-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.63, ALogP 5.26, HBA 6, HBD 0, PSA 45.15, QED 0.42
Compound (SMILES): c1ccc(CN2CCN(c3nc(-c4ccncc4)nc4sc5c(c34)CCCC5)CC2)cc1
InChIKey: HZKRGKZBBPEZNY-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.6, ALogP 4.95, HBA 6, HBD 0, PSA 45.15, QED 0.45
Compound (SMILES): Brc1ccc(CN2CCN(c3nc(-c4ccncc4)nc4sc5c(c34)CCCC5)CC2)cc1
InChIKey: NXVUZBCXAIILMH-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 520.5, ALogP 5.72, HBA 6, HBD 0, PSA 45.15, QED 0.34
Compound (SMILES): c1cc(CN2CCN(c3nc(-c4ccncc4)nc4sc5c(c34)CCCC5)CC2)ccn1
InChIKey: CKJWENIGAAKBRV-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 442.59, ALogP 4.35, HBA 7, HBD 0, PSA 58.04, QED 0.47
Compound (SMILES): CCN1CCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CC1
InChIKey: AWEWUWCHOVUJHB-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.53, ALogP 3.77, HBA 6, HBD 0, PSA 45.15, QED 0.69
Compound (SMILES): c1ccc(CN2CCN(c3nc(-c4ccncc4)nc4sc5c(c34)CCCC5)CC2)nc1
InChIKey: KWLKIMHRGYALFI-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.59, ALogP 4.35, HBA 7, HBD 0, PSA 58.04, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CN2CCN(c3nc(-c4ccncc4)nc4sc5c(c34)CCCC5)CC2)cc1
InChIKey: WVFFWVGUADGZAY-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 509.6, ALogP 5.97, HBA 6, HBD 0, PSA 45.15, QED 0.34
Compound (SMILES): Clc1ccc(CN2CCN(c3nc(-c4ccncc4)nc4sc5c(c34)CCCC5)CC2)cc1
InChIKey: UITCJUHZEGSGJT-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.05, ALogP 5.61, HBA 6, HBD 0, PSA 45.15, QED 0.38
Compound (SMILES): Clc1ccccc1CN1CCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CC1
InChIKey: YHFPZFVQQWBSQG-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.05, ALogP 5.61, HBA 6, HBD 0, PSA 45.15, QED 0.38
Compound (SMILES): Clc1cccc(CN2CCN(c3nc(-c4ccncc4)nc4sc5c(c34)CCCC5)CC2)c1
InChIKey: ITSSMGFCJXOBJP-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.05, ALogP 5.61, HBA 6, HBD 0, PSA 45.15, QED 0.38
Compound (SMILES): CN1CCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CC1
InChIKey: BKLZLMSIZNYISO-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.51, ALogP 3.38, HBA 6, HBD 0, PSA 45.15, QED 0.7
Compound (SMILES): Oc1cccc(CN2CCN(c3nc(-c4ccncc4)nc4sc5c(c34)CCCC5)CC2)c1
InChIKey: AEJIUAAKHYSGRC-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.6, ALogP 4.66, HBA 7, HBD 1, PSA 65.38, QED 0.48
Compound (SMILES): Brc1cccc(CN2CCN(c3nc(-c4ccncc4)nc4sc5c(c34)CCCC5)CC2)c1
InChIKey: JVVVSEMXXIGQQD-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 520.5, ALogP 5.72, HBA 6, HBD 0, PSA 45.15, QED 0.34
Compound (SMILES): Brc1ccc(CN2CCN(c3nc(-c4ccncc4)nc4sc5c(c34)CCCC5)CC2)cn1
InChIKey: MRYCQSAIYKOMOW-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 521.49, ALogP 5.11, HBA 7, HBD 0, PSA 58.04, QED 0.35
Compound (SMILES): CCCCN1CCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CC1
InChIKey: NVWLEPSTHQBWAG-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.59, ALogP 4.55, HBA 6, HBD 0, PSA 45.15, QED 0.62
Compound (SMILES): c1cncc(CN2CCN(c3nc(-c4ccncc4)nc4sc5c(c34)CCCC5)CC2)c1
InChIKey: ZCYSZEXXJOBVJO-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.59, ALogP 4.35, HBA 7, HBD 0, PSA 58.04, QED 0.47
Compound (SMILES): Brc1cnccc1CN1CCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CC1
InChIKey: UYAMOFNIJWJDLX-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 521.49, ALogP 5.11, HBA 7, HBD 0, PSA 58.04, QED 0.37
Compound (SMILES): c1ccc(CCN2CCN(c3nc(-c4ccncc4)nc4sc5c(c34)CCCC5)CC2)cc1
InChIKey: LQFQETHWPALLJY-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.63, ALogP 5, HBA 6, HBD 0, PSA 45.15, QED 0.42
Compound (SMILES): CCCN1CCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CC1
InChIKey: QUEZOJTZNZOPBK-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.56, ALogP 4.16, HBA 6, HBD 0, PSA 45.15, QED 0.67
Compound (SMILES): CC(C)CN1CCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CC1
InChIKey: YKTNWOAAMZVSGC-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.59, ALogP 4.41, HBA 6, HBD 0, PSA 45.15, QED 0.64
Compound (SMILES): CN(C)CCOc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3
InChIKey: HSPROWSSGBLYNN-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 354.48, ALogP 3.57, HBA 6, HBD 0, PSA 51.14, QED 0.7
Compound (SMILES): NCCOc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3
InChIKey: UMHMNVLCCWPJDM-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 326.43, ALogP 2.97, HBA 6, HBD 1, PSA 73.92, QED 0.8
Compound (SMILES): CNCCOc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3
InChIKey: VWPGTWCERAEYHM-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.45, ALogP 3.23, HBA 6, HBD 1, PSA 59.93, QED 0.72
Compound (SMILES): CC(C)C[C@H](N)COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3
InChIKey: OIUYLSBRYNCHSV-HNNXBMFYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.53, ALogP 4.38, HBA 6, HBD 1, PSA 73.92, QED 0.68
Compound (SMILES): c1cc(-c2nc(O[C@@H]3CCNC3)c3c4c(sc3n2)CCCC4)ccn1
InChIKey: ZKMCVDOEATVONU-CYBMUJFWSA-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 352.46, ALogP 3.37, HBA 6, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): c1cc(-c2nc(O[C@H]3CCNC3)c3c4c(sc3n2)CCCC4)ccn1
InChIKey: ZKMCVDOEATVONU-ZDUSSCGKSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.46, ALogP 3.37, HBA 6, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): c1cc(-c2nc(OC3CCCNC3)c3c4c(sc3n2)CCCC4)ccn1
InChIKey: HXIRXZZFXRCLRX-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.49, ALogP 3.76, HBA 6, HBD 1, PSA 59.93, QED 0.76
Compound (SMILES): N[C@@H](COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1ccccc1
InChIKey: XHEMLSAQWNQULE-GOSISDBHSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.55, ALogP 4.58, HBA 6, HBD 1, PSA 73.92, QED 0.5
Compound (SMILES): N[C@H](COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1ccccc1
InChIKey: XHEMLSAQWNQULE-SFHVURJKSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 416.55, ALogP 4.58, HBA 6, HBD 1, PSA 73.92, QED 0.5
Compound (SMILES): C[C@H](N)COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3
InChIKey: FNTFPAVLURIDMR-NSHDSACASA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 340.45, ALogP 3.36, HBA 6, HBD 1, PSA 73.92, QED 0.79
Compound (SMILES): C[C@@H](N)COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3
InChIKey: FNTFPAVLURIDMR-LLVKDONJSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.45, ALogP 3.36, HBA 6, HBD 1, PSA 73.92, QED 0.79
Compound (SMILES): CC(C)C[C@@H](N)COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3
InChIKey: OIUYLSBRYNCHSV-OAHLLOKOSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.53, ALogP 4.38, HBA 6, HBD 1, PSA 73.92, QED 0.68
Compound (SMILES): N[C@@H](COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)c1ccccc1
InChIKey: IVLPROCMKPTCHM-SFHVURJKSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.52, ALogP 4.71, HBA 6, HBD 1, PSA 73.92, QED 0.52
Compound (SMILES): CC(C)[C@@H](N)COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3
InChIKey: JPFPGRAGWIPYOT-HNNXBMFYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.51, ALogP 3.99, HBA 6, HBD 1, PSA 73.92, QED 0.74
Compound (SMILES): CC[C@@H](N)COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3
InChIKey: QMVULBUNHMZOMI-CYBMUJFWSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 354.48, ALogP 3.75, HBA 6, HBD 1, PSA 73.92, QED 0.76
Compound (SMILES): CC[C@H](N)COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3
InChIKey: QMVULBUNHMZOMI-ZDUSSCGKSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 354.48, ALogP 3.75, HBA 6, HBD 1, PSA 73.92, QED 0.76
Compound (SMILES): CC(C)[C@H](N)COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3
InChIKey: JPFPGRAGWIPYOT-OAHLLOKOSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.51, ALogP 3.99, HBA 6, HBD 1, PSA 73.92, QED 0.74
Compound (SMILES): c1cc(-c2nc(OC3CNC3)c3c4c(sc3n2)CCCC4)ccn1
InChIKey: HEFHXWVGRCYWCG-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.44, ALogP 2.98, HBA 6, HBD 1, PSA 59.93, QED 0.8
Compound (SMILES): c1cc(-c2nc(OC[C@H]3CCCN3)c3c4c(sc3n2)CCCC4)ccn1
InChIKey: ULTCRHWVTDFLKD-CQSZACIVSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.49, ALogP 3.76, HBA 6, HBD 1, PSA 59.93, QED 0.76
Compound (SMILES): c1cc(-c2nc(OC[C@@H]3CCCN3)c3c4c(sc3n2)CCCC4)ccn1
InChIKey: ULTCRHWVTDFLKD-AWEZNQCLSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.49, ALogP 3.76, HBA 6, HBD 1, PSA 59.93, QED 0.76
Compound (SMILES): N[C@H](COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)c1ccccc1
InChIKey: IVLPROCMKPTCHM-GOSISDBHSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.52, ALogP 4.71, HBA 6, HBD 1, PSA 73.92, QED 0.52
Compound (SMILES): N[C@H](COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)C1CCCCC1
InChIKey: JMHZWDSMFPJWHZ-GOSISDBHSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.57, ALogP 4.92, HBA 6, HBD 1, PSA 73.92, QED 0.65
Compound (SMILES): N[C@H](COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)CC1CCCCC1
InChIKey: JIZNUZZFKPAVLY-SFHVURJKSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.6, ALogP 5.31, HBA 6, HBD 1, PSA 73.92, QED 0.58
Compound (SMILES): N[C@H](COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1c[nH]c2ccccc12
InChIKey: HFXFFLZYQNRPBK-SFHVURJKSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.59, ALogP 5.06, HBA 6, HBD 2, PSA 89.71, QED 0.37
Compound (SMILES): COc1ccc(C[C@H](N)COc2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)cc1
InChIKey: WTNLWWDWBPIQJO-SFHVURJKSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 446.58, ALogP 4.59, HBA 7, HBD 1, PSA 83.15, QED 0.45
Compound (SMILES): N[C@H](COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1ccc2ccccc2c1
InChIKey: SVMYTTDMUZUNEC-QFIPXVFZSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 466.61, ALogP 5.73, HBA 6, HBD 1, PSA 73.92, QED 0.35
Compound (SMILES): N[C@H](COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1cccc2ccccc12
InChIKey: IOBAXCOQUMKHIP-NRFANRHFSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 466.61, ALogP 5.73, HBA 6, HBD 1, PSA 73.92, QED 0.35
Compound (SMILES): NC(=O)c1ccc(-c2cnc3ccc(Cc4ccc(F)cc4)nn23)cc1
InChIKey: VPBZVJSBZKCACU-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of N-terminal 6His-tagged recombinant full length human GRK5 incubated for 120 mins using casein substrate by ADP-Glo kinase assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.37, ALogP 3.23, HBA 4, HBD 1, PSA 73.28, QED 0.62
Compound (SMILES): NC(=O)c1ccc(-c2cnc3ccc(Cc4ccccc4)nn23)cc1
InChIKey: WSAAZKBUZAQIKB-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of N-terminal 6His-tagged recombinant full length human GRK5 incubated for 120 mins using casein substrate by ADP-Glo kinase assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 328.38, ALogP 3.09, HBA 4, HBD 1, PSA 73.28, QED 0.63
Compound (SMILES): Cn1cc(-c2ccc3ncc(-c4cccs4)n3n2)cn1
InChIKey: NLDBRPSBWKLECG-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of N-terminal 6His-tagged recombinant full length human GRK5 incubated for 120 mins using casein substrate by ADP-Glo kinase assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 281.34, ALogP 2.86, HBA 6, HBD 0, PSA 48.01, QED 0.57
Compound (SMILES): COc1cc(-c2ccc3ncc(-c4cccc(C(=O)NCCN(C)C)c4)n3n2)ccc1O
InChIKey: ALWZBBYENDJVJY-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of N-terminal 6His-tagged recombinant full length human GRK5 incubated for 120 mins using casein substrate by ADP-Glo kinase assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.5, ALogP 3.07, HBA 7, HBD 2, PSA 91.99, QED 0.47
Compound (SMILES): COc1cc(-c2ccc3ncc(-c4cccnc4)n3n2)cc(OC)c1OC
InChIKey: WADFVTUBKVTVIF-UHFFFAOYSA-N
Target: N-terminal kinase-like protein (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQC5
Assay: Inhibition of Scyl1 in mouse BetaTC6 cells assessed as reduction in increase in insulin release incubated for 2 hrs by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.39, ALogP 3.48, HBA 7, HBD 0, PSA 70.77, QED 0.54
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3ncc(-c4cccc(NC(C)=O)c4)n3n2)c1
InChIKey: UYKQWQUNCYUPQO-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 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 385.43, ALogP 3.98, HBA 5, HBD 2, PSA 88.39, QED 0.56
Compound (SMILES): COc1cc(-c2cnc3ccc(-c4cc(OC)c(OC)c(OC)c4)nn23)ccc1O
InChIKey: ZNNSBKDYNQUUFZ-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 = 1811 nM (pChEMBL 5.739999771118164)
Descriptors: MW 407.43, ALogP 3.8, HBA 8, HBD 1, PSA 87.34, QED 0.52
Compound (SMILES): COc1cc(-c2cnc3ccc(NCc4cccc(Cl)c4)nn23)ccc1O
InChIKey: YEVOKDCYAMXGAP-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 = 3518 nM (pChEMBL 5.449999809265137)
Descriptors: MW 380.84, ALogP 4.38, HBA 6, HBD 2, PSA 71.68, QED 0.54
Compound (SMILES): CCCNc1ccc2ncc(-c3ccc(C(=O)O)cc3)n2n1
InChIKey: PFZZHTJWZSSQMY-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 = 9768 nM (pChEMBL 5.010000228881836)
Descriptors: MW 296.33, ALogP 2.92, HBA 5, HBD 2, PSA 79.52, QED 0.76
Compound (SMILES): Nc1cccc(-c2cnc3ccc(NC4CCOCC4)nn23)c1
InChIKey: NRYQFUGOLUZWBC-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 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 309.37, ALogP 2.57, HBA 6, HBD 2, PSA 77.47, QED 0.73
Compound (SMILES): COc1ccc(-c2cnc3ccc(NCc4ccccn4)nn23)cc1OC
InChIKey: HLYWEVACLORZTM-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 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 361.41, ALogP 3.42, HBA 7, HBD 1, PSA 73.57, QED 0.57
Compound (SMILES): CNc1ccc2ncc(/C=C\CCCO)n2n1
InChIKey: KOBKRTJRAWDZMR-HYXAFXHYSA-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 = 31480 nM (pChEMBL 4.5)
Descriptors: MW 232.29, ALogP 1.56, HBA 5, HBD 2, PSA 62.45, QED 0.77
Compound (SMILES): CNc1ccc2ncc(-c3ccccc3O)n2n1
InChIKey: IYKWKELLWHIDAM-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 240.27, ALogP 2.14, HBA 5, HBD 2, PSA 62.45, QED 0.72
Compound (SMILES): NC(=O)c1ccc(-c2ccc3ncc(-c4ccccc4)n3n2)cc1
InChIKey: OKZZEINRMBBZSV-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 = 2143 nM (pChEMBL 5.670000076293945)
Descriptors: MW 314.35, ALogP 3.16, HBA 4, HBD 1, PSA 73.28, QED 0.63
Compound (SMILES): c1ccc(-c2ccc3ncc(-c4ccc5c(c4)OCO5)n3n2)cc1
InChIKey: PAYIFTWTRSHCFQ-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 = 3088 nM (pChEMBL 5.510000228881836)
Descriptors: MW 315.33, ALogP 3.79, HBA 5, HBD 0, PSA 48.65, QED 0.56
Compound (SMILES): OCc1ccc(-c2ccc3ncc(-c4cccnc4)n3n2)cc1
InChIKey: WRZRTJZTIMUWBR-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 = 2909 nM (pChEMBL 5.539999961853027)
Descriptors: MW 302.34, ALogP 2.95, HBA 5, HBD 1, PSA 63.31, QED 0.63
Compound (SMILES): c1cncc(-c2cnc3ccc(-c4ccoc4)nn23)c1
InChIKey: SAHDGTVBGYGMIB-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 = 2349 nM (pChEMBL 5.630000114440918)
Descriptors: MW 262.27, ALogP 3.05, HBA 5, HBD 0, PSA 56.22, QED 0.56
Compound (SMILES): c1cncc(-c2cnc3ccc(-c4cccs4)nn23)c1
InChIKey: LWNALHZGZQXLCI-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 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 278.34, ALogP 3.52, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): COc1cncc(-c2cnc3ccc(Cc4ccc(F)cc4)nn23)c1
InChIKey: YNSSOGLOUJPWHU-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 = 4416 nM (pChEMBL 5.360000133514404)
Descriptors: MW 334.35, ALogP 3.53, HBA 5, HBD 0, PSA 52.31, QED 0.57
Compound (SMILES): N[C@H](COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1ccc(F)cc1
InChIKey: REGBNGJEAVBIEF-SFHVURJKSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.54, ALogP 4.72, HBA 6, HBD 1, PSA 73.92, QED 0.48
Compound (SMILES): N[C@H](COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1cccc(F)c1
InChIKey: CWJUPYAIKCCBRR-SFHVURJKSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 434.54, ALogP 4.72, HBA 6, HBD 1, PSA 73.92, QED 0.48
Compound (SMILES): N[C@H](COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1ccccc1F
InChIKey: CFOWAWRPFIAPDQ-KRWDZBQOSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 434.54, ALogP 4.72, HBA 6, HBD 1, PSA 73.92, QED 0.48
Compound (SMILES): Cc1cccc(C[C@H](N)COc2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)c1
InChIKey: YXJNHTYRUXINCW-IBGZPJMESA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 430.58, ALogP 4.89, HBA 6, HBD 1, PSA 73.92, QED 0.47
Compound (SMILES): Cc1ccc(C[C@H](N)COc2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)cc1
InChIKey: MKVUPKGXBZLEGI-IBGZPJMESA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 430.58, ALogP 4.89, HBA 6, HBD 1, PSA 73.92, QED 0.47
Compound (SMILES): N[C@H](CCc1ccccc1)COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3
InChIKey: NZCIWALDVBSWAZ-LJQANCHMSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.58, ALogP 4.97, HBA 6, HBD 1, PSA 73.92, QED 0.45
Compound (SMILES): N[C@H](COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1cccs1
InChIKey: YKQOUBRABHEBJT-HNNXBMFYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.58, ALogP 4.64, HBA 7, HBD 1, PSA 73.92, QED 0.49
Compound (SMILES): COc1ccc(C[C@@H](N)COc2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)cc1
InChIKey: WTNLWWDWBPIQJO-GOSISDBHSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.58, ALogP 4.59, HBA 7, HBD 1, PSA 83.15, QED 0.45