Detailed information for compound 1599629

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 649.219 | Formula: C36H45ClN4O5
  • H donors: 2 H acceptors: 2 LogP: 4.74 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCNCCc1ccc(c(c1)CN(C(=O)[C@H]1CNCC(=O)N1c1ccc(cc1)OCCCOCc1ccccc1OC)C1CC1)Cl
  • InChi: 1S/C36H45ClN4O5/c1-3-38-18-17-26-9-16-32(37)28(21-26)24-40(29-10-11-29)36(43)33-22-39-23-35(42)41(33)30-12-14-31(15-13-30)46-20-6-19-45-25-27-7-4-5-8-34(27)44-2/h4-5,7-9,12-16,21,29,33,38-39H,3,6,10-11,17-20,22-25H2,1-2H3/t33-/m1/s1
  • InChiKey: JUKPSQTVBRUWHE-MGBGTMOVSA-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
Onchocerca volvulus 0.0035 0 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.001 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0035 0 0.5
Echinococcus granulosus geminin 0.0166 0.7589 0.7589
Echinococcus granulosus carboxylesterase 5A 0.0207 1 1
Brugia malayi hypothetical protein 0.0035 0.001 0.001
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.001 0.001
Onchocerca volvulus 0.0035 0 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0035 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0207 1 1
Echinococcus multilocularis geminin 0.0166 0.7589 0.7589
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0035 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0207 1 1
Entamoeba histolytica hypothetical protein 0.0035 0.001 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.001 0.001
Trichomonas vaginalis spcc417.12 protein, putative 0.0035 0 0.5
Schistosoma mansoni hypothetical protein 0.0166 0.7589 0.7589
Echinococcus multilocularis carboxylesterase 5A 0.0207 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.001 0.001
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.001 0.001
Loa Loa (eye worm) carboxylesterase 0.0207 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0035 0 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0035 0 0.5
Onchocerca volvulus 0.0035 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0207 1 1
Entamoeba histolytica hypothetical protein 0.0035 0.001 0.5
Schistosoma mansoni hypothetical protein 0.0166 0.7589 0.7589
Brugia malayi Carboxylesterase family protein 0.0207 1 1
Echinococcus granulosus acetylcholinesterase 0.0207 1 1
Onchocerca volvulus 0.0035 0 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.001 0.5
Echinococcus multilocularis acetylcholinesterase 0.0207 1 1
Onchocerca volvulus 0.0035 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0207 1 1
Loa Loa (eye worm) hypothetical protein 0.0207 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0207 1 1

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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