Detailed information for compound 1735842

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1803.21 | Formula: C80H147N29O18
  • H donors: 25 H acceptors: 18 LogP: -6.76 Rotable bonds: 80
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)CCCNC(=N)N)CCCCN)C)CCCNC(=N)N)[C@H](CC)C)CCC(=O)N)CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCCN)N)CCCNC(=N)N
  • InChi: 1S/C80H147N29O18/c1-10-46(8)63(73(122)96-42-60(112)98-49(25-17-35-92-78(86)87)67(116)97-47(9)64(113)100-50(23-12-15-33-82)68(117)101-52(26-18-36-93-79(88)89)70(119)105-61(44(4)5)74(123)106-62(45(6)7)77(126)127)107-71(120)53(30-31-58(85)110)99-59(111)41-95-66(115)55(40-43(2)3)104-69(118)51(24-13-16-34-83)102-72(121)56-28-20-38-108(56)76(125)57-29-21-39-109(57)75(124)54(27-19-37-94-80(90)91)103-65(114)48(84)22-11-14-32-81/h43-57,61-63H,10-42,81-84H2,1-9H3,(H2,85,110)(H,95,115)(H,96,122)(H,97,116)(H,98,112)(H,99,111)(H,100,113)(H,101,117)(H,102,121)(H,103,114)(H,104,118)(H,105,119)(H,106,123)(H,107,120)(H,126,127)(H4,86,87,92)(H4,88,89,93)(H4,90,91,94)/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,61-,62-,63-/m0/s1
  • InChiKey: ODXOJIJLLQJXRL-VDAQXMAGSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus tyrosine protein kinase Src42A 0.0034 0.1369 0.784
Echinococcus granulosus tyrosine protein kinase Src64B 0.0041 0.1723 0.9868
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0008 0.0031 0.0031
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0041 0.1723 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0008 0.0055 0.0314
Onchocerca volvulus 0.0007 0 0.5
Schistosoma mansoni hypothetical protein 0.0008 0.0055 0.0055
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0041 0.1723 0.9868
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0041 0.1723 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0011 0.0193 0.0193
Schistosoma mansoni serine/threonine protein kinase 0.0205 1 1
Echinococcus multilocularis tyrosine protein kinase Blk 0.0037 0.1531 0.8882
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0041 0.1723 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0011 0.0176 0.101
Schistosoma mansoni nck2/grb4 0.0008 0.0031 0.0031
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0026 0.0945 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.0041 0.1723 0.9868
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0011 0.0176 0.1023
Brugia malayi protein-tyrosine kinase 0.0037 0.1531 0.1531
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0041 0.1723 1
Echinococcus granulosus tyrosine protein kinase Blk 0.0037 0.1531 0.8764
Brugia malayi SRC-1 0.0041 0.1723 0.1723
Chlamydia trachomatis serine/threonine protein kinase 0.0205 1 0.5
Echinococcus granulosus tyrosine protein kinase HCK 0.0033 0.1333 0.7633
Loa Loa (eye worm) phosphatidylinositol 3 0.0019 0.059 0.059
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0019 0.059 0.4987
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0041 0.1723 0.9868
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0026 0.0945 0.0945
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0011 0.0193 0.1118
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0041 0.1723 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0011 0.0176 0.1365
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Echinococcus multilocularis growth factor receptor bound protein 2 0.0008 0.0031 0.0181
Schistosoma mansoni tyrosine kinase 0.0011 0.0193 0.0193
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0008 0.0055 0.0318
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0019 0.059 0.059
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0019 0.059 0.4428
Entamoeba histolytica hypothetical protein 0.0026 0.0945 0.7088
Onchocerca volvulus 0.0007 0 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0011 0.0176 0.0176
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.0238 0.2052
Trypanosoma cruzi target of rapamycin kinase 3 0.0019 0.059 0.5386
Onchocerca volvulus 0.0007 0 0.5
Echinococcus multilocularis tyrosine protein kinase HCK 0.0033 0.1333 0.7735
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0037 0.1531 0.8882
Schistosoma mansoni tyrosine kinase 0.0041 0.1723 0.1723
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0037 0.1531 0.8764
Echinococcus granulosus growth factor receptor bound protein 2 0.0008 0.0031 0.0179
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0945 1
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0011 0.0193 0.1103
Brugia malayi Tyrosine-protein kinase abl-1 0.0011 0.0193 0.0193
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Echinococcus multilocularis serine protein kinase ATM 0.0026 0.0945 0.5483
Echinococcus multilocularis tyrosine protein kinase Abl 0.0011 0.0193 0.1118
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0019 0.059 0.3425
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0011 0.0176 0.1323
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Echinococcus granulosus tyrosine protein kinase Fyn 0.0041 0.1723 0.9868
Loa Loa (eye worm) hypothetical protein 0.0008 0.0055 0.0055
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0041 0.1723 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0019 0.059 0.4428
Trichomonas vaginalis PIKK family atypical protein kinase 0.0011 0.0176 0.1365
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0019 0.059 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0026 0.0945 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Entamoeba histolytica protein kinase rad3, putative 0.0011 0.0176 0.1323
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0019 0.059 0.338
Loa Loa (eye worm) phosphatidylinositol 3 0.0019 0.059 0.059
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0019 0.059 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0011 0.0176 0.1365
Brugia malayi FAT domain containing protein 0.0008 0.0055 0.0055
Onchocerca volvulus 0.0007 0 0.5
Brugia malayi Variant SH3 domain containing protein 0.0008 0.0031 0.0031
Schistosoma mansoni adapter molecule crk 0.0008 0.0031 0.0031
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0019 0.059 0.059
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Echinococcus granulosus c src tyrosine kinase 0.0011 0.0193 0.1103
Echinococcus granulosus NCK adaptor protein 0.0008 0.0031 0.0179
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0019 0.059 0.059
Onchocerca volvulus 0.0007 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Echinococcus granulosus tyrosine protein kinase Fyn 0.0041 0.1723 0.9868
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0019 0.0592 0.541
Loa Loa (eye worm) TK protein kinase 0.0037 0.1531 0.1531
Schistosoma mansoni fkbp-rapamycin associated protein 0.0011 0.0176 0.0176
Toxoplasma gondii target of rapamycin (TOR), putative 0.0019 0.059 0.4987
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0008 0.0031 0.0031
Schistosoma mansoni growth factor receptor-bound protein 0.0008 0.0031 0.0031
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0019 0.059 0.4987
Entamoeba histolytica protein kinase, putative 0.0033 0.1333 1
Loa Loa (eye worm) TK protein kinase 0.0033 0.1333 0.1333
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Loa Loa (eye worm) hypothetical protein 0.0008 0.0031 0.0031
Echinococcus granulosus tyrosine protein kinase Lyn 0.0042 0.1747 1
Schistosoma mansoni tyrosine kinase 0.0041 0.1723 0.1723
Leishmania major phosphatidylinositol kinase related protein, putative 0.0019 0.0592 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0011 0.0176 0.1365
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Schistosoma mansoni growth factor receptor-bound protein 0.0008 0.0031 0.0031
Onchocerca volvulus 0.0007 0 0.5
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0019 0.059 0.5386
Brugia malayi Variant SH3 domain containing protein 0.0008 0.0031 0.0031
Toxoplasma gondii FATC domain-containing protein 0.0026 0.0945 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0238 0.2052
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0019 0.059 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0026 0.0945 0.0945
Echinococcus multilocularis NCK adaptor protein 0.0008 0.0031 0.0181
Giardia lamblia GTOR 0.0019 0.059 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0034 0.1369 0.7945
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0019 0.059 0.4987
Loa Loa (eye worm) hypothetical protein 0.0011 0.0176 0.0176
Trichomonas vaginalis PIKK family atypical protein kinase 0.0011 0.0176 0.1365
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0041 0.1723 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0019 0.059 0.3425
Echinococcus granulosus tyrosine protein kinase Fyn 0.0041 0.1723 0.9868
Schistosoma mansoni tyrosine kinase 0.0011 0.0193 0.0193
Echinococcus granulosus tyrosine kinase 0.0037 0.1531 0.8764
Echinococcus multilocularis tyrosine protein kinase Srms 0.0037 0.1531 0.8882
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0008 0.0031 0.0031
Echinococcus granulosus serine protein kinase ATM 0.0026 0.0945 0.5411
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0019 0.059 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0019 0.059 0.059
Loa Loa (eye worm) hypothetical protein 0.0022 0.0762 0.0762
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0041 0.1723 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0022 0.0762 0.7623
Trichomonas vaginalis PIKK family atypical protein kinase 0.0011 0.0176 0.1365
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.059 0.6016
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0019 0.059 0.5386
Brugia malayi Sex muscle abnormal protein 5 0.0008 0.0031 0.0031
Loa Loa (eye worm) hypothetical protein 0.0012 0.0238 0.0238
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0019 0.059 0.338
Loa Loa (eye worm) NEK/NEK6 protein kinase 0.0205 1 1
Echinococcus multilocularis c src tyrosine kinase 0.0011 0.0193 0.1118
Trichomonas vaginalis PIKK family atypical protein kinase 0.0011 0.0176 0.1365
Loa Loa (eye worm) SRC-1 0.0041 0.1723 0.1723
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0041 0.1723 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 10.2 % Inhibition of recombinant full length CAMK2alpha (unknown origin) using autocamtide-2 as substrate assessed as incorporation of 32P at 5 uM after 30 mins by scintillation counting analysis in presence of [gamma32P]ATP relative to control ChEMBL. 23395965

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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