Detailed information for compound 1265393

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 271.294 | Formula: C13H9N3O2S
  • H donors: 2 H acceptors: 3 LogP: 1.42 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NC(=O)/C(=C/c2cccc(n2)c2cccs2)/N1
  • InChi: 1S/C13H9N3O2S/c17-12-10(15-13(18)16-12)7-8-3-1-4-9(14-8)11-5-2-6-19-11/h1-7H,(H2,15,16,17,18)/b10-7-
  • InChiKey: MXKIQEUISZREHV-YFHOEESVSA-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 0.0041 0.027 0.1908
Loa Loa (eye worm) hypothetical protein 0.0041 0.027 0.1908
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0198 0.7232 1
Echinococcus granulosus carboxylesterase 5A 0.0067 0.1418 1
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0198 0.7232 0.5
Trichomonas vaginalis hypothetical protein 0.0198 0.7232 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0067 0.1418 1
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.027 1
Echinococcus granulosus acetylcholinesterase 0.0067 0.1418 1
Leishmania major hypothetical protein, conserved 0.0041 0.027 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.027 0.1908
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0198 0.7232 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0067 0.1418 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.027 0.1908
Brugia malayi beta-lactamase 0.0041 0.027 0.1908
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.027 0.1908
Onchocerca volvulus 0.0041 0.027 1
Echinococcus multilocularis acetylcholinesterase 0.0067 0.1418 1
Echinococcus multilocularis carboxylesterase 5A 0.0067 0.1418 1
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.027 0.5
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0198 0.7232 1
Onchocerca volvulus 0.0041 0.027 1
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.027 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.027 0.1908
Brugia malayi Carboxylesterase family protein 0.0067 0.1418 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.027 0.1908
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.027 0.1908
Toxoplasma gondii ABC1 family protein 0.0041 0.027 0.0374
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.027 0.1908
Loa Loa (eye worm) hypothetical protein 0.0067 0.1418 1
Onchocerca volvulus 0.0041 0.027 1
Loa Loa (eye worm) beta-lactamase 0.0041 0.027 0.1908
Echinococcus multilocularis acetylcholinesterase 0.0067 0.1418 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0198 0.7232 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.027 0.1908
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0198 0.7232 0.7155
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0198 0.7232 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.027 0.1908
Echinococcus granulosus acetylcholinesterase 0.0067 0.1418 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.0198 0.7232 1
Plasmodium vivax hypothetical protein, conserved 0.0041 0.027 0.0374
Brugia malayi beta-lactamase family protein 0.0041 0.027 0.1908
Loa Loa (eye worm) hypothetical protein 0.0067 0.1418 1
Loa Loa (eye worm) carboxylesterase 0.0067 0.1418 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.027 0.1908
Brugia malayi beta-lactamase family protein 0.0041 0.027 0.1908
Brugia malayi Carboxylesterase family protein 0.0067 0.1418 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.511 Antimetastatic activity against human PC3 cells after 24 hrs by wound-healing assay ChEMBL. 20869139

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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