Detailed information for compound 1719709

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1632.17 | Formula: C91H138N16O11
  • H donors: 11 H acceptors: 11 LogP: 7.39 Rotable bonds: 74
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC(=O)N([C@H](C(=O)NCCN([C@H](C(=O)NCCN([C@H](C(=O)NCCN([C@H](C(=O)N)Cc1ccccc1)C(=O)CCCN)Cc1ccccc1)C(=O)CCCN)Cc1ccccc1)C(=O)CCCN)Cc1ccccc1)CCNC(=O)[C@@H](N(C(=O)CCCN)CCNC(=O)CCCCCCCCCCCCCCC)Cc1ccccc1
  • InChi: 1S/C91H138N16O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-29-45-81(108)98-56-61-104(83(110)47-31-52-93)77(67-72-37-21-15-22-38-72)88(115)100-58-63-106(85(112)49-33-54-95)79(69-74-41-25-17-26-42-74)90(117)102-60-65-107(86(113)50-34-55-96)80(70-75-43-27-18-28-44-75)91(118)101-59-64-105(84(111)48-32-53-94)78(68-73-39-23-16-24-40-73)89(116)99-57-62-103(82(109)46-30-51-92)76(87(97)114)66-71-35-19-14-20-36-71/h14-28,35-44,76-80H,2-13,29-34,45-70,92-96H2,1H3,(H2,97,114)(H,98,108)(H,99,116)(H,100,115)(H,101,118)(H,102,117)/t76-,77-,78-,79-,80-/m0/s1
  • InChiKey: IAAIMOBANKSOLU-WHFNQZDLSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 granulosus lamin 0.0027 0.0449 0.0435
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.0759 0.0745
Loa Loa (eye worm) pax transcription factor protein 2 0.0254 0.7405 1
Brugia malayi Inositol-1 0.0037 0.0759 0.0952
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0706 0.0692
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.2667 0.355
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0161 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0578 0.078
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0033 0.0639 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0348 0.047
Loa Loa (eye worm) hypothetical protein 0.0024 0.0348 0.047
Schistosoma mansoni hypothetical protein 0.0036 0.0706 0.0269
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0037 0.0759 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0161 0.0218
Loa Loa (eye worm) hypothetical protein 0.0024 0.0348 0.047
Echinococcus multilocularis geminin 0.0338 1 1
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.0107 0.2898 0.3864
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0449 0.0607
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0759 0.5
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0759 1
Brugia malayi Pax transcription factor protein 2 0.0254 0.7405 1
Entamoeba histolytica hypothetical protein 0.0036 0.0706 0.8718
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0578 0.0705
Echinococcus multilocularis lamin dm0 0.0027 0.0449 0.0435
Loa Loa (eye worm) hypothetical protein 0.0027 0.0449 0.0607
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0161 0.0593
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0706 0.0269
Echinococcus granulosus GPCR family 2 0.0031 0.0578 0.0563
Loa Loa (eye worm) hypothetical protein 0.0027 0.0434 0.0586
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.0759 0.0745
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.3247 0.4384
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0348 0.3118
Loa Loa (eye worm) hypothetical protein 0.0099 0.2667 0.3602
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0348 0.0392
Echinococcus granulosus transcription factor eb 0.0107 0.2898 0.2887
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0348 0.3118
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0759 0.5
Schistosoma mansoni hypothetical protein 0.0031 0.0578 0.0135
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0348 0.4266
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0037 0.0759 1
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0449 0.053
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0348 0.3118
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.3247 0.4384
Entamoeba histolytica hypothetical protein 0.0036 0.0706 0.8718
Echinococcus multilocularis lamin 0.0027 0.0449 0.0435
Schistosoma mansoni hypothetical protein 0.0031 0.0578 0.0135
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.2667 0.3602
Loa Loa (eye worm) hypothetical protein 0.0018 0.0161 0.0218
Loa Loa (eye worm) hypothetical protein 0.0068 0.17 0.2296
Mycobacterium ulcerans hypothetical protein 0.0024 0.0348 0.3118
Schistosoma mansoni inositol monophosphatase 0.0037 0.0759 0.0325
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0348 0.3118
Schistosoma mansoni hypothetical protein 0.0031 0.0578 0.0135
Loa Loa (eye worm) hypothetical protein 0.0013 0.0015 0.0021
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0348 0.0392
Trichomonas vaginalis inositol monophosphatase, putative 0.0037 0.0759 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.006 0.0081
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.17 0.2233
Echinococcus granulosus intermediate filament protein 0.0027 0.0449 0.0435
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0578 0.0563
Entamoeba histolytica hypothetical protein 0.0036 0.0706 0.8718
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0348 0.3118
Brugia malayi MH2 domain containing protein 0.0118 0.3247 0.4338
Brugia malayi hypothetical protein 0.0036 0.0706 0.088
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.2667 0.355
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0161 0.5
Echinococcus multilocularis musashi 0.0027 0.0449 0.0435
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0706 0.0692
Echinococcus multilocularis transcription factor eb 0.0107 0.2898 0.2887
Schistosoma mansoni hypothetical protein 0.0068 0.17 0.131
Schistosoma mansoni hypothetical protein 0.0338 1 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.0759 0.5
Schistosoma mansoni inositol monophosphatase 0.0037 0.0759 0.0325
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0033 0.0639 1
Schistosoma mansoni hypothetical protein 0.0031 0.0578 0.0135
Loa Loa (eye worm) hypothetical protein 0.0031 0.0578 0.078
Loa Loa (eye worm) hypothetical protein 0.0018 0.0161 0.0218
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0449 0.0607
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0759 0.5
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.0759 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0759 0.5
Loa Loa (eye worm) hypothetical protein 0.0106 0.2882 0.3892
Entamoeba histolytica hypothetical protein 0.0036 0.0706 0.8718
Brugia malayi intermediate filament protein 0.0027 0.0449 0.053
Echinococcus granulosus lamin dm0 0.0027 0.0449 0.0435
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.0106 0.2882 0.3892
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0348 0.3118
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0578 0.0563
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0161 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0578 0.0563
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0348 0.3118
Onchocerca volvulus 0.0027 0.0449 0.0144
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0348 0.0392
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0578 0.0705
Loa Loa (eye worm) hypothetical protein 0.0018 0.0161 0.0218
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0578 0.0563
Onchocerca volvulus 0.0254 0.7405 1
Schistosoma mansoni hypothetical protein 0.0338 1 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0759 0.5
Echinococcus multilocularis GPCR, family 2 0.0031 0.0578 0.0563
Loa Loa (eye worm) hypothetical protein 0.0018 0.0161 0.0218
Onchocerca volvulus 0.0027 0.0449 0.0144
Loa Loa (eye worm) inositol-1 0.0037 0.0759 0.1025
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0348 0.4266

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 4 ug ml-1 Antimicrobial activity against Escherichia coli JM109 after 24 hrs by by broth micro-dilution method ChEMBL. 24900530
MIC (functional) = 4 ug ml-1 Antimicrobial activity against Candida albicans ATCC 10231 after 48 hrs by by broth micro-dilution method ChEMBL. 24900530

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.