Detailed information for compound 1779190

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 644.802 | Formula: C40H44N4O4
  • H donors: 2 H acceptors: 2 LogP: 6.68 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO[C@H](N1CCC[C@H]1C(=O)Nc1ccc(cc1)/C=C/c1ccc(cc1)NC(=O)[C@@H]1CCCN1[C@H](c1ccccc1)OC)c1ccccc1
  • InChi: 1S/C40H44N4O4/c1-47-39(31-11-5-3-6-12-31)43-27-9-15-35(43)37(45)41-33-23-19-29(20-24-33)17-18-30-21-25-34(26-22-30)42-38(46)36-16-10-28-44(36)40(48-2)32-13-7-4-8-14-32/h3-8,11-14,17-26,35-36,39-40H,9-10,15-16,27-28H2,1-2H3,(H,41,45)(H,42,46)/b18-17+/t35-,36-,39-,40-/m0/s1
  • InChiKey: YWVHLGLEOMYFBZ-ZLLOCRDSSA-N  

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 cyclins 0.0713 0.2178 0.2178
Entamoeba histolytica cell division protein kinase 2, putative 0.1786 1 1
Onchocerca volvulus 0.099 0.4197 1
Trypanosoma brucei mitotic cyclin 6 0.0713 0.2178 0.2129
Plasmodium vivax protein kinase Crk2 0.1786 1 0.5
Echinococcus granulosus cyclin b3 0.0713 0.2178 0.2178
Schistosoma mansoni 6-phosphofructokinase 0.099 0.4197 0.4197
Echinococcus multilocularis cyclins 0.0713 0.2178 0.2178
Trypanosoma cruzi CYC2-like cyclin, putative 0.0713 0.2178 0.2129
Echinococcus multilocularis cyclins 0.0713 0.2178 0.2178
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0973 0.4075 0.4038
Trypanosoma cruzi cdc2-related kinase 3 0.1786 1 1
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.099 0.4197 0.4197
Echinococcus granulosus cyclin dependent kinase 5 0.1786 1 1
Entamoeba histolytica cyclin family protein 0.0713 0.2178 0.1069
Schistosoma mansoni cyclins 0.0713 0.2178 0.2178
Echinococcus multilocularis cyclins 0.0713 0.2178 0.2178
Entamoeba histolytica cyclin family protein 0.0713 0.2178 0.1069
Schistosoma mansoni cyclin d 0.0511 0.0709 0.0709
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0584 0.1241 0.5
Entamoeba histolytica cyclin, putative 0.0713 0.2178 0.1069
Echinococcus multilocularis cyclin dependent kinase 5 0.1786 1 1
Echinococcus granulosus cyclins 0.0713 0.2178 0.2178
Trypanosoma cruzi cdc2-related kinase 1 0.1786 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.1786 1 1
Echinococcus granulosus cyclin dependent kinase 0.1786 1 1
Schistosoma mansoni cyclin B 0.0713 0.2178 0.2178
Echinococcus granulosus cyclins 0.0713 0.2178 0.2178
Loa Loa (eye worm) hypothetical protein 0.0713 0.2178 0.1581
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.1786 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0973 0.4075 0.4038
Loa Loa (eye worm) hypothetical protein 0.0567 0.1119 0.0442
Trypanosoma brucei cdc2-related kinase 1 0.1786 1 1
Echinococcus granulosus cyclins 0.0713 0.2178 0.2178
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.1786 1 1
Echinococcus granulosus G1:S specific cyclin D1 0.0511 0.0709 0.0709
Schistosoma mansoni serine/threonine protein kinase 0.1786 1 1
Trypanosoma cruzi cyclin, putative 0.0713 0.2178 0.2129
Echinococcus multilocularis cyclins 0.0713 0.2178 0.2178
Echinococcus multilocularis G1:S specific cyclin D1 0.0511 0.0709 0.0709
Echinococcus multilocularis cyclin b3 0.0713 0.2178 0.2178
Brugia malayi Cyclin, N-terminal domain containing protein 0.0713 0.2178 0.1581
Echinococcus multilocularis cyclin dependent kinase 0.1786 1 1
Loa Loa (eye worm) hypothetical protein 0.1747 0.9717 0.9696
Giardia lamblia Kinase, CMGC CDK 0.1786 1 1
Trypanosoma cruzi cdc2-related kinase 3 0.1786 1 1
Leishmania major cyclin 0.0713 0.2178 0.2129
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.099 0.4197 0.4161
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.099 0.4197 0.4197
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0973 0.4075 0.4038
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0713 0.2178 0.2178
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.099 0.4197 0.4161
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0713 0.2178 0.2129
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.1786 1 1
Loa Loa (eye worm) hypothetical protein 0.099 0.4197 0.3754
Plasmodium falciparum protein kinase 5 0.1786 1 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0713 0.2178 0.1581
Echinococcus granulosus cyclin B3 1 0.0713 0.2178 0.2178
Entamoeba histolytica cell division protein kinase 2, putative 0.1786 1 1
Echinococcus multilocularis cyclin dependent kinase 1 0.1786 1 1
Echinococcus granulosus cyclins 0.0713 0.2178 0.2178
Brugia malayi Cyclin, N-terminal domain containing protein 0.0713 0.2178 0.1581
Schistosoma mansoni cyclin B3 0.0713 0.2178 0.2178
Schistosoma mansoni serine/threonine protein kinase 0.1786 1 1
Echinococcus multilocularis cyclin dependent kinase 1 0.1786 1 1
Brugia malayi Protein kinase domain containing protein 0.1786 1 1
Echinococcus granulosus cyclin dependent kinase 1 0.1786 1 1
Trypanosoma cruzi cyclin 6, putative 0.0713 0.2178 0.2129
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.1786 1 1
Trypanosoma cruzi cdc2-related kinase 1 0.1786 1 1
Echinococcus multilocularis cyclins 0.0713 0.2178 0.2178
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.099 0.4197 0.4161
Echinococcus multilocularis cyclin B 0.0713 0.2178 0.2178
Trypanosoma brucei cdc2-related kinase 3 0.1786 1 1
Echinococcus granulosus cyclin B 0.0713 0.2178 0.2178
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.099 0.4197 0.4161
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0713 0.2178 0.2178
Loa Loa (eye worm) hypothetical protein 0.0973 0.4075 0.3623
Entamoeba histolytica cyclin, putative 0.0713 0.2178 0.1069
Giardia lamblia Hypothetical protein 0.0713 0.2178 0.1069
Mycobacterium ulcerans hypothetical protein 0.0584 0.1241 0.5
Echinococcus multilocularis cyclins 0.0713 0.2178 0.2178
Trichomonas vaginalis CMGC family protein kinase 0.1786 1 1
Echinococcus granulosus cyclins 0.0713 0.2178 0.2178
Brugia malayi Cyclin, N-terminal domain containing protein 0.0713 0.2178 0.1581
Trypanosoma cruzi cyclin, putative 0.0713 0.2178 0.2129
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.1786 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.1786 1 1
Giardia lamblia G2/mitotic-specific cyclin B 0.0713 0.2178 0.1069
Echinococcus multilocularis cyclin B3 1 0.0713 0.2178 0.2178
Trichomonas vaginalis CMGC family protein kinase 0.1786 1 1
Trichomonas vaginalis CMGC family protein kinase 0.1786 1 1
Giardia lamblia Kinase, CMGC CDK 0.1786 1 1
Loa Loa (eye worm) hypothetical protein 0.0713 0.2178 0.1581
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0973 0.4075 0.4038
Giardia lamblia Cyclin A 0.0713 0.2178 0.1069

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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