Detailed information for compound 913391

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 414.524 | Formula: C18H14N4O2S3
  • H donors: 2 H acceptors: 4 LogP: 4.03 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1nc2c(s1)cccc2)CCc1csc(n1)NC(=O)c1cccs1
  • InChi: 1S/C18H14N4O2S3/c23-15(21-18-20-12-4-1-2-5-13(12)27-18)8-7-11-10-26-17(19-11)22-16(24)14-6-3-9-25-14/h1-6,9-10H,7-8H2,(H,19,22,24)(H,20,21,23)
  • InChiKey: GPLKBHXRFNHCPT-UHFFFAOYSA-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
Onchocerca volvulus 0.0023 0.158 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.158 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.158 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.158 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.158 0.1313
Echinococcus multilocularis tar DNA binding protein 0.0062 1 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.158 1
Brugia malayi hypothetical protein 0.0025 0.1898 0.1898
Echinococcus granulosus tar DNA binding protein 0.0062 1 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.1898 1
Schistosoma mansoni tar DNA-binding protein 0.0062 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.158 0.1313
Schistosoma mansoni tar DNA-binding protein 0.0062 1 0.5
Loa Loa (eye worm) TAR-binding protein 0.0062 1 1
Schistosoma mansoni tar DNA-binding protein 0.0062 1 0.5
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0306 0.5
Mycobacterium ulcerans hypothetical protein 0.0023 0.158 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.1898 0.1642
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.1898 0.5
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.158 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.158 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.158 0.158
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.158 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 1 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.1898 0.5
Brugia malayi TAR-binding protein 0.0062 1 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.158 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.158 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.158 0.1313
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.1898 0.5
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.158 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.158 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0306 0.139
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.158 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.1898 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.158 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.158 1
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.1898 1
Leishmania major hypothetical protein, conserved 0.0025 0.1898 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.158 0.158
Brugia malayi RNA recognition motif domain containing protein 0.0062 1 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.158 0.158
Schistosoma mansoni tar DNA-binding protein 0.0062 1 0.5
Loa Loa (eye worm) RNA binding protein 0.0062 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.1898 1

Activities

Activity type Activity value Assay description Source Reference
(functional) > 12.436 ug/ml In vitro cytotoxicity evaluation on human fibroblasts measured by fluorescence after 72h WHO/TDR. No reference
% motility reduction (functional) = 0 % Motility reduction assay in vitro against Brugia malayi microfilariae at 10 uM WHO/TDR. No reference
% motility reduction (functional) = 100 % Motility reduction assay in Onchocerca ochengi microfilariae WHO/TDR. No reference
IC50 (functional) = 4.026 ug/ml In vitro activity against Leishmania infantum in mouse macrophages measured by cell viability after 5 days WHO/TDR. No reference
IC50 (functional) = 4.026 ug/ml WHO-TDR: Leishmaniasis ChEMBL. No reference
IC50 (functional) > 12.436 ug/ml In vitro activity against Plasmodium falciparum measured by colorimetry after 72h WHO/TDR. No reference
IC50 (functional) > 12.436 ug/ml In vitro activity against Trypanosoma cruzi in human lung fibroblast measured by colorimetry after 7 days WHO/TDR. No reference
IC50 (functional) > 12.436 ug/ml In vitro activity against Trypanosoma brucei measured by florescence after 24h WHO/TDR. No reference
IC50 > 12.436 ug/ml WHO-TDR: Cytotoxicity ChEMBL. No reference
IC50 (functional) > 12.436 ug/ml WHO-TDR: Chagas disease ChEMBL. No reference
IC50 (functional) > 12.436 ug/ml WHO-TDR: Human African Trypanosomiasis (HAT) ChEMBL. No reference
IC50 (functional) > 12.436 ug/ml WHO-TDR: Malaria ChEMBL. No reference
Inhibition (functional) = 0 % WHO-TDR: Lymphatic Filariasis ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23
Leishmania infantum ChEMBL23
Homo sapiens ChEMBL23
Plasmodium falciparum
Trypanosoma brucei gambiense

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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