Detailed information for compound 405684

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1057.21 | Formula: C50H72N16O10
  • H donors: 15 H acceptors: 11 LogP: -3.73 Rotable bonds: 40
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N)C(C)C)CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)N)CCCN=C(N)N
  • InChi: 1S/C50H72N16O10/c1-28(2)42(43(53)70)66-48(75)37(17-18-41(68)69)63-46(73)35(15-8-9-19-51)61-40(67)26-59-45(72)39(22-30-24-58-34-14-7-6-13-32(30)34)65-47(74)36(16-10-20-57-50(54)55)62-49(76)38(21-29-11-4-3-5-12-29)64-44(71)33(52)23-31-25-56-27-60-31/h3-7,11-14,24-25,27-28,33,35-39,42,58H,8-10,15-23,26,51-52H2,1-2H3,(H2,53,70)(H,56,60)(H,59,72)(H,61,67)(H,62,76)(H,63,73)(H,64,71)(H,65,74)(H,66,75)(H,68,69)(H4,54,55,57)/t33-,35-,36-,37+,38-,39-,42-/m0/s1
  • InChiKey: ROHBEMVWGSTWRP-VVLARKRYSA-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
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3392 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0158 0.0378 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0057 0.0078 0.0027
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.3392 1 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.006 0.0085 0.0035
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3392 1 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0057 0.0078 0.0027
Echinococcus granulosus microtubule associated protein 2 0.0504 0.1408 0.1364
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3392 1 1
Schistosoma mansoni lipoxygenase 0.006 0.0085 0.0035
Schistosoma mansoni lamin 0.0058 0.008 0.003
Echinococcus multilocularis lamin dm0 0.0058 0.008 0.003
Echinococcus multilocularis lamin 0.0058 0.008 0.003
Brugia malayi intermediate filament protein 0.0058 0.008 0.2127
Echinococcus granulosus acetylcholinesterase 0.0158 0.0378 0.0329
Echinococcus granulosus intermediate filament protein 0.0058 0.008 0.003
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0048 0.0051 0.1344
Entamoeba histolytica DNA repair and recombination protein, putative 0.3392 1 1
Giardia lamblia Rrm3p helicase 0.3392 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0057 0.0078 0.0027
Loa Loa (eye worm) hypothetical protein 0.0158 0.0378 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.3392 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0057 0.0078 0.0027
Schistosoma mansoni lamin 0.0058 0.008 0.003
Brugia malayi Probable ATP-dependent helicase DHX35 0.0036 0.0015 0.0406
Schistosoma mansoni microtubule-associated protein tau 0.0504 0.1408 0.1364
Echinococcus multilocularis acetylcholinesterase 0.0158 0.0378 0.0329
Echinococcus granulosus mitogen activated protein kinase 0.0057 0.0078 0.0027
Echinococcus multilocularis musashi 0.0058 0.008 0.003
Loa Loa (eye worm) carboxylesterase 0.0158 0.0378 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0057 0.0078 0.5
Loa Loa (eye worm) DEAH box polypeptide 35 0.0036 0.0015 0.0406
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0048 0.0051 0.1344
Schistosoma mansoni hypothetical protein 0.3392 1 1
Echinococcus multilocularis mitogen activated protein kinase 0.0057 0.0078 0.0027
Echinococcus granulosus mitogen activated protein kinase 3 0.0057 0.0078 0.0027
Onchocerca volvulus 0.0058 0.008 0.5
Schistosoma mansoni intermediate filament proteins 0.0058 0.008 0.003
Brugia malayi Carboxylesterase family protein 0.0158 0.0378 1
Brugia malayi Carboxylesterase family protein 0.0158 0.0378 1
Echinococcus multilocularis carboxylesterase 5A 0.0158 0.0378 0.0329
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.006 0.0085 0.0035
Echinococcus granulosus lamin dm0 0.0058 0.008 0.003
Loa Loa (eye worm) hypothetical protein 0.0158 0.0378 1
Brugia malayi Intermediate filament tail domain containing protein 0.0058 0.008 0.2127
Onchocerca volvulus 0.0058 0.008 0.5
Trichomonas vaginalis conserved hypothetical protein 0.3392 1 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.008 0.2127
Echinococcus multilocularis microtubule associated protein 2 0.0504 0.1408 0.1364
Trypanosoma brucei protein kinase, putative 0.0057 0.0078 0.0027
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0057 0.0078 0.0027
Loa Loa (eye worm) hypothetical protein 0.0036 0.0015 0.0406
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.3392 1 1
Loa Loa (eye worm) intermediate filament protein 0.0058 0.008 0.2127
Echinococcus granulosus acetylcholinesterase 0.0158 0.0378 0.0329
Echinococcus granulosus lamin 0.0058 0.008 0.003
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0057 0.0078 0.0027
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0057 0.0078 0.0027
Schistosoma mansoni serine/threonine protein kinase 0.0057 0.0078 0.0027
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0058 0.008 0.2127
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0158 0.0378 0.0329
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0057 0.0078 0.2056
Brugia malayi MAP kinase sur-1 0.0057 0.0078 0.2056
Entamoeba histolytica hypothetical protein, conserved 0.3392 1 1
Echinococcus multilocularis acetylcholinesterase 0.0158 0.0378 0.0329
Echinococcus granulosus carboxylesterase 5A 0.0158 0.0378 0.0329
Loa Loa (eye worm) hypothetical protein 0.0057 0.0077 0.2044
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0057 0.0078 0.0027
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.3392 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3392 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 11.2 % Inhibition of Candida albicans at 100 microM concentration. ChEMBL. 12593664
Inhibition (functional) = 11.2 % Inhibition of Candida albicans at 100 microM concentration. ChEMBL. 12593664

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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