Detailed information for compound 1157985

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 746.981 | Formula: C48H54N6O2++
  • H donors: 4 H acceptors: 2 LogP: 9.35 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Oc1ccc2c(c1)c1c(C)c3c[n+](CCN4CCC(CC4)C4CCN(CC4)CC[n+]4ccc5c(c4)c(C)c4c(c5C)[nH]c5c4cc(O)cc5)ccc3c(c1[nH]2)C
  • InChi: 1S/C48H52N6O2/c1-29-41-27-53(19-13-37(41)31(3)47-45(29)39-25-35(55)5-7-43(39)49-47)23-21-51-15-9-33(10-16-51)34-11-17-52(18-12-34)22-24-54-20-14-38-32(4)48-46(30(2)42(38)28-54)40-26-36(56)6-8-44(40)50-48/h5-8,13-14,19-20,25-28,33-34,55-56H,9-12,15-18,21-24H2,1-4H3/p+2
  • InChiKey: FXSAIXGQFDNDRV-UHFFFAOYSA-P  

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
Echinococcus multilocularis polycomb protein SCMH1 0.0047 0.0493 0.0822
Mycobacterium tuberculosis Hypothetical protein 0.0107 0.291 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2417 0.7953
Trichomonas vaginalis peptide N-glycanase, putative 0.0107 0.291 1
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0053 0.0752 0.1254
Mycobacterium leprae Conserved hypothetical protein 0.0107 0.291 0.5
Schistosoma mansoni hypothetical protein 0.0107 0.291 0.2544
Mycobacterium ulcerans hypothetical protein 0.0107 0.291 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0095 0.2417 0.2025
Loa Loa (eye worm) mbt repeat family protein 0.0047 0.0493 0.2039
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0035 0 0.5
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0185 0.5994 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0095 0.2417 1
Echinococcus granulosus polycomb protein SCMH1 0.0047 0.0493 0.0822
Mycobacterium ulcerans hypothetical protein 0.0107 0.291 0.5
Toxoplasma gondii Erv1 / Alr family protein 0.0035 0 0.5
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0185 0.5994 1
Toxoplasma gondii Erv1 / Alr family protein 0.0035 0 0.5
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0095 0.2417 0.4032
Echinococcus multilocularis histone acetyltransferase MYST2 0.0053 0.0752 0.1254
Giardia lamblia Hypothetical protein 0.0107 0.291 1
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative 0.0035 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2417 0.7953
Mycobacterium tuberculosis Long conserved protein 0.0107 0.291 0.5
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0095 0.2417 1
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2417 0.7953
Loa Loa (eye worm) hypothetical protein 0.0053 0.0752 0.311
Echinococcus multilocularis Transglutaminase 0.0107 0.291 0.4855
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2417 0.7953
Mycobacterium tuberculosis Conserved hypothetical protein 0.0107 0.291 0.5
Brugia malayi serine/threonine-protein kinase plk-2 0.0095 0.2417 0.8305
Brugia malayi mbt repeat family protein 0.0047 0.0493 0.1693
Mycobacterium ulcerans transglutaminase family protein 0.0107 0.291 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0107 0.291 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2417 0.7953
Onchocerca volvulus Serine\/threonine kinase homolog 0.0095 0.2417 0.2024
Echinococcus granulosus Transglutaminase 0.0107 0.291 0.4855
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0095 0.2417 0.4032
Mycobacterium ulcerans putative transglutaminase-like protein 0.0107 0.291 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2417 0.7953
Loa Loa (eye worm) hypothetical protein 0.0047 0.0493 0.2039
Entamoeba histolytica serine/threonine protein kinase, putative 0.0095 0.2417 0.5
Brugia malayi Thioredoxin family protein 0.0107 0.291 1
Schistosoma mansoni hypothetical protein 0.0285 0.9995 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0053 0.0752 0.1254
Echinococcus multilocularis SAM and MBT domain containing protein 0.0047 0.0493 0.0822
Schistosoma mansoni myelin transcription factor 1 myt1 0.0053 0.0752 0.0273
Echinococcus granulosus SAM and MBT domain containing protein 0.0047 0.0493 0.0822
Brugia malayi mbt repeat family protein 0.0047 0.0493 0.1693
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0053 0.0752 0.2583
Trypanosoma cruzi polo-like protein kinase, putative 0.0095 0.2417 1
Giardia lamblia Transglutaminase/protease, putative 0.0107 0.291 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0053 0.0752 0.1254
Schistosoma mansoni kinase 0.0048 0.055 0.0061
Mycobacterium leprae Conserved hypothetical protein 0.0107 0.291 0.5
Loa Loa (eye worm) MBCTL1 0.0053 0.0752 0.311
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2417 0.7953
Trypanosoma cruzi polo-like protein kinase, putative 0.0095 0.2417 1
Mycobacterium tuberculosis Conserved protein 0.0107 0.291 0.5
Trypanosoma brucei polo-like protein kinase 0.0095 0.2417 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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