Detailed information for compound 1738654

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1609.68 | Formula: C67H71F3N14O20S5
  • H donors: 10 H acceptors: 19 LogP: 1.67 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC(=O)C(F)(F)F.CO/C(=C\1/NC(=O)[C@@H](NC(=O)c2csc(n2)c2cc(O)c(nc2c2csc(n2)[C@H]2NC(=O)c3nc([C@@H](NC(=O)c4nc1sc4)[C@@H]1OCc4c5c(COC(=O)[C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@@](C1)(C)O)N(C)C)cccc5n(c4C(=O)OC2)O)sc3)c1scc(n1)CNC(=O)CCN1CCOCC1)[C@H](O)C)/C
  • InChi: 1S/C65H70N14O18S5.C2HF3O2/c1-28(80)45-57(86)75-46(29(2)91-7)60-71-39(27-101-60)56(85)76-49-51-52(97-43-18-65(4,89)53(77(5)6)30(3)96-43)64(88)94-20-31-9-8-10-40-44(31)34(21-93-51)50(79(40)90)63(87)95-22-35(68-54(83)37-26-102-62(49)72-37)59-69-36(24-100-59)47-33(58-70-38(25-99-58)55(84)74-45)17-41(81)48(73-47)61-67-32(23-98-61)19-66-42(82)11-12-78-13-15-92-16-14-78;3-2(4,5)1(6)7/h8-10,17,23-28,30,35,43,45,49,51-53,80-81,89-90H,11-16,18-22H2,1-7H3,(H,66,82)(H,68,83)(H,74,84)(H,75,86)(H,76,85);(H,6,7)/b46-29+;/t28-,30+,35+,43+,45+,49+,51+,52+,53-,65+;/m1./s1
  • InChiKey: LCBAWOJATLSVDH-FNDGIMQVSA-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 multilocularis dual specificity mitogen activated protein 0.0635 0.4698 0.4698
Brugia malayi Protein kinase domain containing protein 0.0779 0.5823 0.582
Entamoeba histolytica fatty acid elongase, putative 0.0086 0.0404 1
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0035 0.0007 0.0007
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0065 0.0243 0.0243
Trichomonas vaginalis STE family protein kinase 0.0635 0.4698 1
Schistosoma mansoni tyrosine kinase 0.0429 0.3086 0.3081
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0823 0.6167 0.6167
Leishmania major mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 0.0635 0.4698 1
Echinococcus multilocularis kinase protein 0.0757 0.5655 0.5655
Brugia malayi Protein kinase domain containing protein 0.0429 0.3086 0.3081
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0429 0.3086 0.3086
Entamoeba histolytica fatty acid elongase, putative 0.0086 0.0404 1
Brugia malayi MAP kinase sur-1 0.0214 0.1404 0.1398
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0065 0.0243 0.0243
Echinococcus granulosus insulin receptor 0.0429 0.3086 0.3086
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0065 0.0243 0.0243
Echinococcus granulosus tyrosine protein kinase Src42A 0.0065 0.0243 0.0243
Echinococcus multilocularis epidermal growth factor receptor 0.1313 1 1
Echinococcus multilocularis kinase protein 0.0757 0.5655 0.5655
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0065 0.0243 0.0243
Brugia malayi protein-tyrosine kinase 0.0061 0.0214 0.0207
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0061 0.0214 0.0214
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0035 0.0007 0.0007
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.066 0.4897 0.5
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.066 0.4897 0.5
Loa Loa (eye worm) TK protein kinase 0.0061 0.0214 0.0031
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0065 0.0243 0.0243
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0757 0.5655 0.5655
Loa Loa (eye worm) TK/INSR protein kinase 0.0429 0.3086 0.2957
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.066 0.4897 0.5
Loa Loa (eye worm) SRC-1 0.0065 0.0243 0.0061
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0065 0.0243 0.0243
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.066 0.4897 0.5
Echinococcus granulosus tyrosine protein kinase HCK 0.0058 0.0183 0.0183
Echinococcus granulosus tyrosine protein kinase Blk 0.0061 0.0214 0.0214
Echinococcus granulosus tyrosine protein kinase Src64B 0.0065 0.0243 0.0243
Schistosoma mansoni tyrosine kinase 0.0796 0.5953 0.595
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0214 0.1404 0.1244
Schistosoma mansoni tyrosine kinase 0.0429 0.3086 0.3081
Schistosoma mansoni tyrosine kinase 0.0796 0.5953 0.595
Echinococcus multilocularis tyrosine protein kinase HCK 0.0058 0.0183 0.0183
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0214 0.1404 0.5
Echinococcus multilocularis tyrosine protein kinase Srms 0.0061 0.0214 0.0214
Echinococcus granulosus dual specificity mitogen activated protein 0.0635 0.4698 0.4698
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0757 0.5655 0.5655
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0065 0.0243 0.0243
Echinococcus granulosus c src tyrosine kinase 0.0035 0.0007 0.0007
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0429 0.3086 0.3086
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.066 0.4897 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0823 0.6167 0.6167
Giardia lamblia Kinase, STE STE20 0.0635 0.4698 1
Loa Loa (eye worm) STE/STE7/MEK1 protein kinase 0.0635 0.4698 0.4599
Trypanosoma cruzi mitogen-activated protein kinase kinase 5 0.0635 0.4698 1
Echinococcus multilocularis c src tyrosine kinase 0.0035 0.0007 0.0007
Entamoeba histolytica fatty acid elongase, putative 0.0086 0.0404 1
Trichomonas vaginalis STE family protein kinase 0.0635 0.4698 1
Schistosoma mansoni tyrosine kinase 0.0065 0.0243 0.0236
Trichomonas vaginalis STE family protein kinase 0.0635 0.4698 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 7 0.0757 0.5655 0.5655
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0757 0.5655 0.5655
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.066 0.4897 0.5
Schistosoma mansoni tyrosine kinase 0.0065 0.0243 0.0236
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0779 0.5823 0.5823
Echinococcus multilocularis mitogen activated protein kinase 3 0.0214 0.1404 0.1404
Schistosoma mansoni tyrosine kinase 0.0796 0.5953 0.595
Echinococcus granulosus tyrosine kinase 0.0061 0.0214 0.0214
Echinococcus granulosus tyrosine protein kinase Fyn 0.0065 0.0243 0.0243
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0065 0.0243 0.0243
Echinococcus granulosus mitogen activated protein kinase 0.0214 0.1404 0.1404
Schistosoma mansoni tyrosine kinase 0.0823 0.6167 0.6164
Loa Loa (eye worm) TKL/MLK/TAK1 protein kinase 0.0779 0.5823 0.5745
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.066 0.4897 0.5
Schistosoma mansoni tyrosine kinase 0.0823 0.6167 0.6164
Brugia malayi Dual specificity mitogen-activated protein kinase kinase mek-2 0.0635 0.4698 0.4694
Echinococcus multilocularis tyrosine protein kinase Abl 0.0035 0.0007 0.0007
Entamoeba histolytica fatty acid elongase, putative 0.0086 0.0404 1
Echinococcus granulosus 5'partial|3'partial|mitogen activated protein kinase kinase kinase 0.0757 0.5655 0.5655
Chlamydia trachomatis oxoacyl-ACP synthase III 0.066 0.4897 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.0214 0.1404 0.1404
Echinococcus granulosus tyrosine protein kinase Fyn 0.0065 0.0243 0.0243
Trypanosoma brucei mitogen-activated protein kinase kinase 5 0.0635 0.4698 1
Schistosoma mansoni protein kinase 0.0635 0.4698 0.4694
Echinococcus multilocularis mitogen activated protein kinase 0.0214 0.1404 0.1404
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0065 0.0243 0.0243
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0065 0.0243 0.0243
Echinococcus granulosus tyrosine protein kinase Lyn 0.0071 0.0289 0.0289
Echinococcus granulosus epidermal growth factor receptor 0.1313 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0061 0.0214 0.0214
Schistosoma mansoni serine/threonine protein kinase 0.0214 0.1404 0.1398
Echinococcus granulosus tyrosine protein kinase Fyn 0.0065 0.0243 0.0243
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0065 0.0243 0.0243
Echinococcus granulosus 3'partial|mitogen activated protein kinase kinase kinase 0.0757 0.5655 0.5655
Schistosoma mansoni tyrosine kinase 0.1313 1 1
Echinococcus multilocularis insulin receptor 0.0429 0.3086 0.3086
Echinococcus multilocularis epidermal growth factor receptor 0.0823 0.6167 0.6167
Loa Loa (eye worm) TK/EGFR protein kinase 0.1313 1 1
Entamoeba histolytica fatty acid elongase, putative 0.0086 0.0404 1
Echinococcus multilocularis tyrosine protein kinase Blk 0.0061 0.0214 0.0214
Echinococcus multilocularis 0.056 0.4113 0.4113
Brugia malayi SRC-1 0.0065 0.0243 0.0236
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0779 0.5823 0.5823

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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