Detailed information for compound 1774774

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 461.92 | Formula: C24H16ClN3O3S
  • H donors: 1 H acceptors: 3 LogP: 4.67 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1S/C(=C\C(=O)N2N=C(CC2c2ccc(cc2)Cl)c2ccc3c(c2)cccc3)/C(=O)N1
  • InChi: 1S/C24H16ClN3O3S/c25-18-9-7-15(8-10-18)20-12-19(17-6-5-14-3-1-2-4-16(14)11-17)27-28(20)22(29)13-21-23(30)26-24(31)32-21/h1-11,13,20H,12H2,(H,26,30,31)/b21-13-
  • InChiKey: NZTAQNDDUXGTKS-BKUYFWCQSA-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
Loa Loa (eye worm) hypothetical protein 0.0141 0.5014 0.5014
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0242 0.9803 0.9803
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0246 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0105 0.3301 0.3301
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0242 0.9803 0.9803
Onchocerca volvulus 0.0246 1 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0035 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0145 0.5211 1
Giardia lamblia Hypothetical protein 0.0145 0.5211 0.5
Brugia malayi hypothetical protein 0.0035 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0246 1 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0145 0.5211 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0246 1 1
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0145 0.5211 1
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0246 1 1
Giardia lamblia Hypothetical protein 0.0145 0.5211 0.5
Brugia malayi Peptidase family M1 containing protein 0.0035 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0242 0.9803 0.9803
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0105 0.3301 0.3301
Loa Loa (eye worm) hypothetical protein 0.0242 0.9803 0.9803
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0105 0.3301 0.3301
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0035 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0246 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0242 0.9803 0.9803
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0105 0.3301 0.3301
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0246 1 1
Brugia malayi Peptidase family M1 containing protein 0.0035 0 0.5
Schistosoma mansoni 6-phosphofructokinase 0.0246 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.3 uM Antitrypanosomal activity against epimastigote form of Trypanosoma cruzi Y infected in monkey LCC-MK2 cells assessed as parasite growth inhibition after 15 hrs by trypan blue staining-based hemocytometric analysis ChEMBL. 23811085
TGI (functional) = 9.4 uM Cytotoxicity against human T47D cells after 48 hrs by SRB assay ChEMBL. 23811085

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 23811085

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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