Detailed information for compound 1250778

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 593.712 | Formula: C36H39N3O5
  • H donors: 2 H acceptors: 0 LogP: 5.25 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO/N=C/1\C2C(NC(C1C(NC2c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccc(cc1)OC
  • InChi: 1S/C36H39N3O5/c1-40-26-14-6-22(7-15-26)32-30-33(23-8-16-27(41-2)17-9-23)38-35(25-12-20-29(43-4)21-13-25)31(36(30)39-44-5)34(37-32)24-10-18-28(42-3)19-11-24/h6-21,30-35,37-38H,1-5H3
  • InChiKey: RRAKKUKMWDPIAJ-UHFFFAOYSA-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
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0057 0.07 0.07
Mycobacterium tuberculosis Possible penicillin-binding protein 0.023 0.6417 1
Onchocerca volvulus 0.0057 0.07 1
Schistosoma mansoni gliotactin 0.0057 0.07 0.07
Schistosoma mansoni acetylcholinesterase 0.0057 0.07 0.07
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0 0.5
Brugia malayi hypothetical protein 0.0057 0.07 0.07
Echinococcus granulosus BC026374 protein S09 family 0.0057 0.07 0.07
Loa Loa (eye worm) hypothetical protein 0.0339 1 1
Plasmodium vivax hypothetical protein, conserved 0.0036 0 0.5
Echinococcus multilocularis neuroligin 0.0057 0.07 0.07
Loa Loa (eye worm) carboxylesterase 0.0057 0.07 0.07
Echinococcus multilocularis para nitrobenzyl esterase 0.0057 0.07 0.07
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0057 0.07 0.07
Loa Loa (eye worm) hypothetical protein 0.0038 0.0072 0.0072
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0057 0.07 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0057 0.07 0.07
Mycobacterium ulcerans carboxylesterase, LipT 0.0057 0.07 1
Onchocerca volvulus 0.0057 0.07 1
Loa Loa (eye worm) carboxylesterase 0.0057 0.07 0.07
Loa Loa (eye worm) carboxylesterase 0.0339 1 1
Schistosoma mansoni hypothetical protein 0.0038 0.0072 0.0072
Echinococcus multilocularis carboxylesterase 5A 0.0339 1 1
Echinococcus granulosus carboxylesterase 5A 0.0339 1 1
Echinococcus granulosus neuroligin 0.0057 0.07 0.07
Toxoplasma gondii ABC1 family protein 0.0036 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.07 0.07
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0057 0.07 0.1091
Loa Loa (eye worm) hypothetical protein 0.0057 0.07 0.07
Echinococcus granulosus acetylcholinesterase 0.0339 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.0057 0.07 0.07
Schistosoma mansoni BC026374 protein (S09 family) 0.0057 0.07 0.07
Mycobacterium leprae conserved hypothetical protein 0.0036 0 0.5
Mycobacterium leprae Probable lipase LipE 0.0036 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.0657 0.0657
Echinococcus granulosus acetylcholinesterase 0.0339 1 1
Brugia malayi Carboxylesterase family protein 0.0057 0.07 0.07
Trichomonas vaginalis spcc417.12 protein, putative 0.0057 0.07 1
Onchocerca volvulus 0.0057 0.07 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0057 0.07 0.07
Loa Loa (eye worm) hypothetical protein 0.0057 0.07 0.07
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0657 0.0657
Loa Loa (eye worm) hypothetical protein 0.0057 0.07 0.07
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0657 0.0657
Onchocerca volvulus 0.0057 0.07 1
Onchocerca volvulus 0.0057 0.07 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0057 0.07 0.07
Mycobacterium tuberculosis Carboxylesterase LipT 0.0057 0.07 0.1091
Leishmania major hypothetical protein, conserved 0.0036 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0339 1 1
Brugia malayi Carboxylesterase family protein 0.0339 1 1
Brugia malayi Carboxylesterase family protein 0.0057 0.07 0.07
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0057 0.07 0.07
Loa Loa (eye worm) hypothetical protein 0.0057 0.07 0.07
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0657 0.0657
Loa Loa (eye worm) hypothetical protein 0.0339 1 1
Echinococcus multilocularis acetylcholinesterase 0.0339 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0339 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0072 0.0072
Brugia malayi Carboxylesterase family protein 0.0057 0.07 0.07
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0057 0.07 0.1091
Loa Loa (eye worm) hypothetical protein 0.0057 0.07 0.07
Echinococcus multilocularis acetylcholinesterase 0.0339 1 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.07 0.07
Brugia malayi Carboxylesterase family protein 0.0057 0.07 0.07
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0057 0.07 0.07
Trypanosoma brucei hypothetical protein, conserved 0.0036 0 0.5

Activities

Activity type Activity value Assay description Source Reference
MIC90 (functional) = 16 ug ml-1 Antimicrobial activity against Cryptococcus neoformans by broth microdilution method ChEMBL. 20933407
MIC90 (functional) > 128 ug ml-1 Antifungal activity against Candida albicans by broth microdilution method ChEMBL. 20933407

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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