Detailed information for compound 1830276

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 934.054 | Formula: C49H62F3N7O8
  • H donors: 4 H acceptors: 6 LogP: 7.95 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)N[C@@H](C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[C@H]1CC[C@@H](N1c1ccc(cc1)C(F)(F)F)c1ccc(cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)(C)C)NC(=O)OC
  • InChi: 1S/C49H62F3N7O8/c1-47(2,3)39(55-45(64)66-7)43(62)57-27-9-11-37(57)41(60)53-32-19-13-29(14-20-32)35-25-26-36(59(35)34-23-17-31(18-24-34)49(50,51)52)30-15-21-33(22-16-30)54-42(61)38-12-10-28-58(38)44(63)40(48(4,5)6)56-46(65)67-8/h13-24,35-40H,9-12,25-28H2,1-8H3,(H,53,60)(H,54,61)(H,55,64)(H,56,65)/t35-,36-,37+,38+,39-,40-/m1/s1
  • InChiKey: WONIJDXDGUUEGU-JSPONSATSA-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 kinase 0.0029 0.0003 0.0001
Trypanosoma brucei protein kinase, putative 0.041 0.1832 0.5
Echinococcus multilocularis tyrosine protein kinase Srms 0.0029 0.0003 0.0001
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0029 0.0002 0.0002
Schistosoma mansoni amine GPCR 0.0029 0.0002 0.0002
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0029 0.0002 0.0002
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0035 0.0031 0.0029
Schistosoma mansoni tyrosine kinase 0.0051 0.0108 0.0122
Schistosoma mansoni hypothetical protein 0.0029 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0035 0.0031 0.0029
Echinococcus multilocularis NCK adaptor protein 0.0044 0.0077 0.0085
Schistosoma mansoni alpha-1 adrenergic receptor 0.0029 0.0002 0.0002
Brugia malayi SH2 domain containing protein 0.0029 0.0003 0.0003
Echinococcus granulosus c src tyrosine kinase 0.0051 0.0108 0.0119
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0029 0.0003 0.0001
Echinococcus multilocularis tyrosine kinase 0.0029 0.0003 0.0001
Schistosoma mansoni myosin xvIII 0.0029 0.0002 0.0002
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0029 0.0002 0.0002
Schistosoma mansoni amine GPCR 0.0029 0.0002 0.0002
Schistosoma mansoni biogenic amine (5HT) receptor 0.0029 0.0002 0.0002
Echinococcus multilocularis G protein coupled receptor 139 0.1874 0.886 1
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0044 0.0077 0.0075
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0044 0.0077 0.0087
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0051 0.0108 0.0119
Brugia malayi Protein kinase domain containing protein 0.0029 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0044 0.0077 0.0075
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.041 0.1832 0.5
Brugia malayi SRC-1 0.0051 0.0108 0.0577
Echinococcus granulosus NCK adaptor protein 0.0044 0.0077 0.0085
Schistosoma mansoni neuropeptide receptor 0.0029 0.0002 0.0002
Trichomonas vaginalis CMGC family protein kinase 0.041 0.1832 0.5
Echinococcus granulosus tyrosine kinase 0.0029 0.0003 0.0001
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0051 0.0108 0.0119
Schistosoma mansoni nck2/grb4 0.0044 0.0077 0.0087
Echinococcus multilocularis growth factor receptor bound protein 2 0.0044 0.0077 0.0085
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0051 0.0108 0.0119
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.041 0.1832 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0051 0.0108 0.0119
Schistosoma mansoni opsin-like receptor 0.0029 0.0002 0.0002
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.041 0.1832 0.5
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0051 0.0108 0.0119
Loa Loa (eye worm) hypothetical protein 0.2112 1 1
Brugia malayi Protein kinase domain containing protein 0.0029 0.0003 0.0003
Echinococcus granulosus tyrosine protein kinase Srms 0.0029 0.0003 0.0001
Schistosoma mansoni development and differentiation-enhancing factor ddef 0.0034 0.0028 0.0032
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0051 0.0108 0.0119
Trichomonas vaginalis CMGC family protein kinase 0.041 0.1832 0.5
Schistosoma mansoni neuropeptide f receptor 76f 0.0029 0.0002 0.0002
Loa Loa (eye worm) TK/FER protein kinase 0.0029 0.0003 0.0001
Schistosoma mansoni neuropeptide receptor 0.0029 0.0002 0.0002
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.041 0.1832 0.1831
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0029 0.0002 0.0002
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.041 0.1832 0.5
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.1237 0.58 0.6545
Loa Loa (eye worm) TK/FER protein kinase 0.0029 0.0003 0.0001
Loa Loa (eye worm) TK/FER protein kinase 0.0029 0.0003 0.0001
Loa Loa (eye worm) TK/FER protein kinase 0.0029 0.0003 0.0001
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0051 0.0108 0.0119
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.041 0.1832 0.5
Onchocerca volvulus 0.0029 0.0003 1
Echinococcus granulosus tyrosine protein kinase Blk 0.0029 0.0003 0.0001
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0029 0.0003 0.0001
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0029 0.0003 0.0001
Brugia malayi Protein kinase domain containing protein 0.0029 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.2112 1 1
Echinococcus multilocularis neuropeptide receptor 0.1874 0.886 1
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0029 0.0002 0.0002
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0044 0.0077 0.0075
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.2112 1 1
Giardia lamblia Kinase, CMGC MAPK 0.041 0.1832 0.5
Schistosoma mansoni histamine h1 receptor 0.0029 0.0002 0.0002
Brugia malayi SH2 domain containing protein 0.0029 0.0003 0.0003
Schistosoma mansoni tyrosine kinase 0.0029 0.0003 0.0003
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0029 0.0002 0.0002
Echinococcus granulosus tyrosine protein kinase Btk29A 0.1237 0.58 0.6545
Schistosoma mansoni adapter molecule crk 0.0044 0.0077 0.0087
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0029 0.0002 0.0002
Schistosoma mansoni neuropeptide receptor 0.1874 0.886 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0051 0.0108 0.0119
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0051 0.0108 0.0119
Schistosoma mansoni opsin-like receptor 0.0029 0.0002 0.0002
Schistosoma mansoni tyrosine kinase 0.0051 0.0108 0.0122
Loa Loa (eye worm) TK/ABL protein kinase 0.0029 0.0003 0.0001
Echinococcus multilocularis mitogen activated protein kinase 0.041 0.1832 0.2066
Toxoplasma gondii hypothetical protein 0.2112 1 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.0051 0.0108 0.0119
Loa Loa (eye worm) SRC-1 0.0051 0.0108 0.0106
Schistosoma mansoni hypothetical protein 0.0029 0.0002 0.0002
Schistosoma mansoni neuropeptide F-like receptor 0.0029 0.0002 0.0002
Schistosoma mansoni hypothetical protein 0.0029 0.0002 0.0002
Brugia malayi MAP kinase sur-1 0.041 0.1832 1
Schistosoma mansoni amine GPCR 0.0029 0.0002 0.0002
Onchocerca volvulus 0.0029 0.0003 1
Schistosoma mansoni adenoreceptor 0.0029 0.0002 0.0002
Echinococcus multilocularis c src tyrosine kinase 0.0051 0.0108 0.0119
Brugia malayi Variant SH3 domain containing protein 0.0044 0.0077 0.0412
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.041 0.1832 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0029 0.0003 0.0001
Trichomonas vaginalis CMGC family protein kinase 0.041 0.1832 0.5
Schistosoma mansoni hypothetical protein 0.0029 0.0002 0.0002
Loa Loa (eye worm) TK/FER protein kinase 0.0029 0.0003 0.0001
Onchocerca volvulus 0.0029 0.0003 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0054 0.0125 0.0139
Echinococcus granulosus growth factor receptor bound protein 2 0.0044 0.0077 0.0085
Echinococcus granulosus arf GAP with SH3 domain ANK repeat and PH 0.0034 0.0028 0.003
Loa Loa (eye worm) TK protein kinase 0.0029 0.0003 0.0001
Loa Loa (eye worm) hypothetical protein 0.0029 0.0003 0.0001
Echinococcus granulosus mitogen activated protein kinase 0.041 0.1832 0.2066
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0029 0.0002 0.0002
Onchocerca volvulus 0.0029 0.0003 1
Loa Loa (eye worm) TK/FER protein kinase 0.0029 0.0003 0.0001
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0029 0.0002 0.0002
Schistosoma mansoni tyrosine kinase 0.0051 0.0108 0.0122
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0029 0.0002 0.0002
Echinococcus granulosus mitogen activated protein kinase 3 0.041 0.1832 0.2066
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0029 0.0002 0.0002
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0029 0.0003 0.0001
Schistosoma mansoni tyrosine kinase 0.1215 0.5695 0.6427
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0029 0.0002 0.0002
Loa Loa (eye worm) TK/FER protein kinase 0.0029 0.0003 0.0001
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0029 0.0002 0.0002
Brugia malayi protein-tyrosine kinase 0.0029 0.0003 0.0003
Schistosoma mansoni growth hormone secretagogue receptor 0.0029 0.0002 0.0002
Echinococcus multilocularis tyrosine protein kinase Abl 0.0051 0.0108 0.0119
Echinococcus multilocularis mitogen activated protein kinase 3 0.041 0.1832 0.2066
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0029 0.0002 0.0002
Brugia malayi Variant SH3 domain containing protein 0.0035 0.0031 0.0159
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0029 0.0002 0.0002
Schistosoma mansoni biogenic amine receptor 0.0029 0.0002 0.0002
Echinococcus granulosus tyrosine protein kinase Fyn 0.0051 0.0108 0.0119
Onchocerca volvulus 0.0029 0.0003 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0029 0.0002 0.0002
Brugia malayi hypothetical protein 0.0029 0.0003 0.0003
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0029 0.0002 0.0002
Schistosoma mansoni growth factor receptor-bound protein 0.0044 0.0077 0.0087
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0051 0.0108 0.0122
Entamoeba histolytica hypothetical protein 0.0034 0.0028 1
Brugia malayi Protein kinase domain containing protein 0.0029 0.0003 0.0003
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0029 0.0002 0.0002
Schistosoma mansoni biogenic amine receptor 0.0029 0.0002 0.0002
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0029 0.0002 0.0002
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0029 0.0002 0.0002
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0051 0.0108 0.0119
Loa Loa (eye worm) TK/FER protein kinase 0.0029 0.0003 0.0001
Schistosoma mansoni serine/threonine protein kinase 0.041 0.1832 0.2068
Echinococcus granulosus neuropeptide receptor 0.1874 0.886 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0029 0.0002 0.0002
Brugia malayi Tyrosine-protein kinase abl-1 0.0051 0.0108 0.0577
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0051 0.0108 0.0119
Brugia malayi Sex muscle abnormal protein 5 0.0044 0.0077 0.0412
Echinococcus multilocularis arf GAP with SH3 domain, ANK repeat and PH 0.0034 0.0028 0.003
Echinococcus granulosus tyrosine protein kinase Fyn 0.0051 0.0108 0.0119
Echinococcus granulosus tyrosine protein kinase shark 0.0029 0.0003 0.0001
Echinococcus multilocularis tyrosine protein kinase shark 0.0029 0.0003 0.0001
Schistosoma mansoni amine GPCR 0.0029 0.0002 0.0002
Schistosoma mansoni neuropeptide F-like receptor 0.0029 0.0002 0.0002
Brugia malayi Variant SH3 domain containing protein 0.0044 0.0077 0.0412
Schistosoma mansoni biogenic amine (5HT) receptor 0.0029 0.0002 0.0002
Schistosoma mansoni tyrosine kinase 0.0051 0.0108 0.0122
Onchocerca volvulus 0.0029 0.0003 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.041 0.1832 0.5
Schistosoma mansoni biogenic amine receptor 0.0029 0.0002 0.0002
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0029 0.0003 0.0001
Trichomonas vaginalis CMGC family protein kinase 0.041 0.1832 0.5
Echinococcus multilocularis tyrosine protein kinase Blk 0.0029 0.0003 0.0001
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0051 0.0108 0.0119
Loa Loa (eye worm) TK/FER protein kinase 0.0029 0.0003 0.0001
Echinococcus granulosus tyrosine protein kinase ABL1 0.0029 0.0003 0.0001
Echinococcus granulosus tyrosine protein kinase Src42A 0.0051 0.0108 0.0119
Schistosoma mansoni amine GPCR 0.0029 0.0002 0.0002
Brugia malayi Protein kinase domain containing protein 0.0029 0.0003 0.0003
Schistosoma mansoni neuropeptide receptor 0.0029 0.0002 0.0002
Schistosoma mansoni vav2 0.0035 0.0031 0.0035
Schistosoma mansoni growth factor receptor-bound protein 0.0044 0.0077 0.0087
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0029 0.0002 0.0002
Schistosoma mansoni opsin-like receptor 0.0029 0.0002 0.0002

Activities

No activities found for this compound.

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

No literature references available for this target.

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