Detailed information for compound 408069

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1642.3 | Formula: C96H144N20O4
  • H donors: 14 H acceptors: 6 LogP: 9.13 Rotable bonds: 64
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCCN(CCCNCCCCNC(=O)c1ccc(cc1)/C/1=c/2\cc/c(=C(/c3ccc([nH]3)/C(=C/3\N=C(/C(=C/4\N=C1CC4)/c1ccc(cc1)C(=O)NCCCCNCCCCN(CCCN)C)C=C3)/c1ccc(cc1)C(=O)NCCCCNCCCCN(CCCN)C)\c1ccc(cc1)C(=O)NCCCCNCCCN(CCCCN)C)/[nH]2)C
  • InChi: 1S/C96H144N20O4/c1-113(69-21-51-99)67-19-15-57-101-53-7-11-61-105-93(117)77-33-25-73(26-34-77)89-81-41-42-82(109-81)90(74-27-35-78(36-28-74)94(118)106-62-12-8-54-102-58-16-20-68-114(2)70-22-52-100)84-44-46-86(111-84)92(76-31-39-80(40-32-76)96(120)108-64-14-10-56-104-60-24-72-116(4)66-18-6-50-98)88-48-47-87(112-88)91(85-45-43-83(89)110-85)75-29-37-79(38-30-75)95(119)107-63-13-9-55-103-59-23-71-115(3)65-17-5-49-97/h25-43,45,47-48,101-104,110,112H,5-24,44,46,49-72,97-100H2,1-4H3,(H,105,117)(H,106,118)(H,107,119)(H,108,120)/b89-81-,89-83-,90-82-,90-84-,91-85-,91-87-,92-86-,92-88-
  • InChiKey: WFIMWWMTUQYGHS-CZJHDIHHSA-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
Loa Loa (eye worm) hypothetical protein 0.0027 0.0034 0.0034
Echinococcus granulosus ecdysone induced protein 78C 0.0027 0.0034 0.5798
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0035 0.0059 1
Schistosoma mansoni RAR-like nuclear receptor 0.0027 0.0034 0.0344
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0035 0.0059 1
Onchocerca volvulus 0.0027 0.0034 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0035 0.0059 1
Onchocerca volvulus Bile acid receptor homolog 0.0027 0.0034 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0035 0.0059 1
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.0046 0.7799
Loa Loa (eye worm) hypothetical protein 0.0027 0.0034 0.0034
Loa Loa (eye worm) hypothetical protein 0.0027 0.0034 0.0034
Schistosoma mansoni thyroid hormone receptor 0.0027 0.0034 0.0344
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0027 0.0034 0.0034
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0027 0.0034 0.0034
Echinococcus multilocularis FTZ F1 alpha 0.0027 0.0034 0.5798
Loa Loa (eye worm) hypothetical protein 0.0027 0.0034 0.0034
Loa Loa (eye worm) hypothetical protein 0.336 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0027 0.0034 0.0034
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0027 0.0034 0.5798
Brugia malayi nuclear hormone receptor 0.0027 0.0034 0.0034
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.132 0.3901 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0035 0.0059 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0027 0.0034 0.0034
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0027 0.0034 0.0034
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.132 0.3901 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0035 0.0059 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0027 0.0034 0.5798
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0027 0.0034 0.0344
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0035 0.0059 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0034 0.0034
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.0046 0.7799
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0027 0.0034 0.0034
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0035 0.0059 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0035 0.0059 0.0086
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0024 0.0025 0.4296
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0027 0.0034 0.5798
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.0046 0.7799
Brugia malayi ecdysteroid receptor 0.0027 0.0034 0.0034
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0035 0.0059 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0034 0.0034
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0035 0.0059 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0035 0.0059 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0035 0.0059 1
Brugia malayi steroid hormone receptor 0.0027 0.0034 0.0034
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0027 0.0034 0.5798
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0035 0.0059 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0035 0.0059 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0027 0.0034 0.5798
Loa Loa (eye worm) hypothetical protein 0.0027 0.0034 0.0034
Schistosoma mansoni steroid hormone receptor ad4bp 0.0027 0.0034 0.0344
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0027 0.0034 0.0034
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0035 0.0059 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0035 0.0059 1
Leishmania major malonyl-coa decarboxylase-like protein 0.132 0.3901 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0035 0.0059 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0027 0.0034 0.5798
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.132 0.3901 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0024 0.0025 0.4296
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0027 0.0034 0.0344
Brugia malayi nuclear receptor NHR-88 0.0027 0.0034 0.0034
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.0059 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0027 0.0034 0.0034
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0027 0.0034 0.5798
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0027 0.0034 0.0344
Schistosoma mansoni retinoic acid receptor RXR 0.0027 0.0034 0.0344
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0035 0.0059 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0027 0.0034 0.0344
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0027 0.0034 0.0034
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0035 0.0059 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0027 0.0034 0.5798
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0027 0.0034 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0027 0.0034 0.0034
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0027 0.0034 0.5798
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0027 0.0034 0.5798
Schistosoma mansoni nuclear hormone receptor 0.0027 0.0034 0.0344
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0035 0.0059 1
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0035 0.0059 1
Schistosoma mansoni thyroid hormone receptor 0.0027 0.0034 0.0344
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0035 0.0059 0.0086
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0035 0.0059 0.0593
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0027 0.0034 0.5798
Echinococcus granulosus FTZ F1 alpha 0.0027 0.0034 0.5798
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0027 0.0034 0.5798
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0027 0.0034 0.0034
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0035 0.0059 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0035 0.0059 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0347 0.0991 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0027 0.0034 0.0034
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0027 0.0034 0.0034
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0035 0.0059 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0027 0.0034 0.5798
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0027 0.0034 0.0034
Loa Loa (eye worm) hypothetical protein 0.0027 0.0034 0.0034
Onchocerca volvulus Protein ultraspiracle homolog 0.0027 0.0034 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0035 0.0059 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0035 0.0059 1
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.336 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0027 0.0034 0.0034
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0027 0.0034 0.0034
Echinococcus multilocularis ecdysone induced protein 78C 0.0027 0.0034 0.5798
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0027 0.0034 0.5798
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0027 0.0034 0.0034
Brugia malayi photoreceptor-specific nuclear receptor 0.0027 0.0034 0.0034
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0027 0.0034 0.0034
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0027 0.0034 0.0344
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0027 0.0034 0.0034
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0035 0.0059 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0027 0.0034 0.0034
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0035 0.0059 0.0086
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0027 0.0034 0.0344
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0035 0.0059 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0035 0.0059 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0027 0.0034 0.0034
Brugia malayi Nuclear hormone receptor-like 1 0.0027 0.0034 0.0034
Brugia malayi Steroid receptor seven-up type 2 0.0027 0.0034 0.0034
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0035 0.0059 1
Schistosoma mansoni coup transcription factor 0.0027 0.0034 0.0344
Toxoplasma gondii hypothetical protein 0.0031 0.0046 0.5

Activities

Activity type Activity value Assay description Source Reference
LogP = -1.87 Partition coefficient, Log P of the compound ChEMBL. 16621548

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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