Detailed information for compound 1796312

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 718.006 | Formula: C33H25ClIN5O2S
  • H donors: 2 H acceptors: 2 LogP: 8.66 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Nc1ccc(cc1)C1=N/C(=N/N=C(\c2ccccc2)/C[n+]2c(cc(c3c2cccc3)C(=O)O)c2ccc(cc2)Cl)/SC1.[I-]
  • InChi: 1S/C33H24ClN5O2S.HI/c34-24-14-10-23(11-15-24)31-18-27(32(40)41)26-8-4-5-9-30(26)39(31)19-28(21-6-2-1-3-7-21)37-38-33-36-29(20-42-33)22-12-16-25(35)17-13-22;/h1-18H,19-20H2,(H2-,35,36,38,40,41);1H/b37-28-;
  • InChiKey: RRVWCGBXSKOYPW-YVAVYPBKSA-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
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.0138 0.012
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0042 0.0072 0.0075
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0072 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0052 0.3768
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0042 0.0072 1
Loa Loa (eye worm) pyruvate kinase 0.0038 0.0052 0.3768
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0042 0.0072 1
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0042 0.0072 1
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0042 0.0072 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0056 0.4088
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0042 0.0072 0.0075
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0042 0.0072 1
Echinococcus multilocularis pyruvate kinase 0.0038 0.0052 0.6509
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0056 0.0006
Giardia lamblia Telomerase catalytic subunit 0.0608 0.2644 1
Echinococcus granulosus ubiquitin specific protease 41 0.0042 0.0072 1
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0042 0.0072 1
Loa Loa (eye worm) pyruvate kinase 0.0038 0.0052 0.3768
Leishmania major telomerase reverse transcriptase, putative 0.0608 0.2644 1
Echinococcus multilocularis pyruvate kinase 0.0038 0.0052 0.6509
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0042 0.0072 0.0075
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0042 0.0072 1
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0042 0.0072 0.0027
Schistosoma mansoni hypothetical protein 0.0039 0.0056 0.2269
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0042 0.0072 1
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0042 0.0072 1
Brugia malayi Telomerase reverse transcriptase 0.1618 0.7236 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.0138 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0072 0.5175
Plasmodium vivax telomerase reverse transcriptase, putative 0.0608 0.2644 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0042 0.0072 0.0075
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0608 0.2644 1
Toxoplasma gondii RNA-directed DNA polymerase 0.0608 0.2644 1
Trypanosoma brucei telomerase reverse transcriptase 0.0608 0.2644 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0608 0.2644 1
Chlamydia trachomatis pyruvate kinase 0.0038 0.0052 0.5
Plasmodium falciparum telomerase reverse transcriptase 0.0608 0.2644 1
Loa Loa (eye worm) pyruvate kinase 0.0038 0.0052 0.3768
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0038 0.0052 0.5
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0042 0.0072 0.0075
Mycobacterium ulcerans pyruvate kinase 0.0038 0.0052 0.5
Mycobacterium leprae Probable pyruvate kinase PykA 0.0038 0.0052 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.0138 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.0138 0.012
Echinococcus multilocularis ubiquitin specific protease 41 0.0042 0.0072 1

Activities

Activity type Activity value Assay description Source Reference
IZ (functional) = 7 mm Antifungal activity against Candida albicans ATCC 24433 by disk diffusion method ChEMBL. No reference
IZ (functional) = 7 mm Antibacterial activity against Escherichia coli MTCC 739 by disc diffusion 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
MIC (functional) > 100 ug ml-1 Antifungal activity against Candida albicans ATCC 24433 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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