Detailed information for compound 1796313

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 697.588 | Formula: C34H28IN5O2S
  • H donors: 2 H acceptors: 2 LogP: 8.4 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1ccc(cc1)c1cc(C(=O)O)c2c([n+]1C/C(=N/N=C/1\SCC(=N1)c1ccc(cc1)N)/c1ccccc1)cccc2.[I-]
  • InChi: 1S/C34H27N5O2S.HI/c1-22-11-13-25(14-12-22)32-19-28(33(40)41)27-9-5-6-10-31(27)39(32)20-29(23-7-3-2-4-8-23)37-38-34-36-30(21-42-34)24-15-17-26(35)18-16-24;/h2-19H,20-21H2,1H3,(H2-,35,36,38,40,41);1H/b37-29-;
  • InChiKey: RTHJZNMQCRIUGT-SLSNRTAJSA-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
Chlamydia trachomatis protoporphyrinogen oxidase 0.0255 0.0436 1
Schistosoma mansoni amine oxidase 0.0255 0.0436 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0255 0.0436 0.5
Plasmodium vivax hypothetical protein, conserved 0.0255 0.0436 0.1629
Plasmodium falciparum telomerase reverse transcriptase 0.1367 0.2675 1
Mycobacterium tuberculosis Probable DNA polymerase I PolA 0.0055 0.0032 0.0048
Mycobacterium ulcerans dehydrogenase 0.0255 0.0436 0.0603
Loa Loa (eye worm) hypothetical protein 0.0255 0.0436 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0255 0.0436 0.065
Loa Loa (eye worm) hypothetical protein 0.0255 0.0436 0.5
Mycobacterium ulcerans DNA polymerase I 0.0055 0.0032 0.0044
Mycobacterium tuberculosis Possible oxidoreductase 0.0255 0.0436 0.065
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1367 0.2675 1
Plasmodium falciparum protoporphyrinogen oxidase 0.0255 0.0436 0.1629
Trypanosoma cruzi UDP-galactopyranose mutase 0.0255 0.0436 0.1629
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0255 0.0436 1
Leishmania major UDP-galactopyranose mutase 0.0255 0.0436 0.1629
Loa Loa (eye worm) hypothetical protein 0.0255 0.0436 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0255 0.0436 0.1629
Toxoplasma gondii RNA-directed DNA polymerase 0.1367 0.2675 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0255 0.0436 0.0603
Wolbachia endosymbiont of Brugia malayi DNA polymerase I 0.0055 0.0032 0.5
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0255 0.0436 0.5
Mycobacterium ulcerans monoamine oxidase 0.0255 0.0436 0.0603
Trypanosoma cruzi UDP-galactopyranose mutase 0.0255 0.0436 0.1629
Echinococcus multilocularis 0.0255 0.0436 0.5
Treponema pallidum DNA polymerase I (polA) 0.0055 0.0032 0.5
Loa Loa (eye worm) hypothetical protein 0.0255 0.0436 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0255 0.0436 0.1629
Leishmania major telomerase reverse transcriptase, putative 0.1367 0.2675 1
Echinococcus multilocularis protoporphyrinogen oxidase 0.0255 0.0436 0.5
Mycobacterium ulcerans oxidoreductase 0.0255 0.0436 0.0603
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.3622 0.7218 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0255 0.0436 0.1629
Trypanosoma brucei telomerase reverse transcriptase 0.1367 0.2675 1
Brugia malayi Telomerase reverse transcriptase 0.3637 0.7247 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0255 0.0436 0.5
Plasmodium vivax telomerase reverse transcriptase, putative 0.1367 0.2675 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.3367 0.6704 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.3622 0.7218 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1367 0.2675 1
Loa Loa (eye worm) hypothetical protein 0.0255 0.0436 0.5
Giardia lamblia Telomerase catalytic subunit 0.1367 0.2675 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0255 0.0436 0.5
Plasmodium vivax hypothetical protein, conserved 0.0255 0.0436 0.1629
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0255 0.0436 0.5
Schistosoma mansoni amine oxidase 0.0255 0.0436 0.5
Loa Loa (eye worm) hypothetical protein 0.0255 0.0436 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0255 0.0436 0.1629

Activities

Activity type Activity value Assay description Source Reference
IZ (functional) = 6 mm Antibacterial activity against Escherichia coli MTCC 739 by disc diffusion method ChEMBL. No reference
IZ (functional) = 40 mm Antifungal activity against Candida albicans ATCC 24433 by disk diffusion method ChEMBL. No reference
MIC (functional) = 3.12 ug ml-1 Antifungal activity against Candida albicans ATCC 24433 by two-fold serial dilution method ChEMBL. No reference
MIC (functional) > 100 ug ml-1 Antibacterial activity against Escherichia coli MTCC 739 by two-fold serial dilution method ChEMBL. No reference

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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