Detailed information for compound 1811558

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 413.838 | Formula: C18H12ClN5O3S
  • H donors: 2 H acceptors: 4 LogP: 4.19 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)sc(n2)N1N=C(/C(=N\Nc2ccc(cc2)C(=O)O)/C1=O)C
  • InChi: 1S/C18H12ClN5O3S/c1-9-15(22-21-12-5-2-10(3-6-12)17(26)27)16(25)24(23-9)18-20-13-7-4-11(19)8-14(13)28-18/h2-8,21H,1H3,(H,26,27)/b22-15+
  • InChiKey: ZWQYURDCTGBXQZ-PXLXIMEGSA-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
Brugia malayi Histone deacetylase family protein 0.0177 0.0819 0.0819
Echinococcus granulosus histone deacetylase 0.0177 0.0819 0.0819
Schistosoma mansoni tyrosine kinase 0.1211 1 1
Loa Loa (eye worm) histone deacetylase 1 0.0196 0.0992 0.0992
Echinococcus granulosus epidermal growth factor receptor 0.1211 1 1
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0892 0.7171 0.7171
Trypanosoma brucei histone deacetylase 3 0.0177 0.0819 0.1142
Schistosoma mansoni tyrosine kinase 0.0643 0.4957 0.4957
Toxoplasma gondii histone deacetylase HDAC1 0.0177 0.0819 0.1142
Echinococcus granulosus histone deacetylase 1 0.0196 0.0992 0.0992
Toxoplasma gondii fructose-bisphospatase I 0.0332 0.2197 0.3064
Echinococcus multilocularis histone deacetylase 3 0.0196 0.0992 0.0992
Toxoplasma gondii histone deacetylase HDAC2 0.0196 0.0992 0.1384
Echinococcus granulosus histone deacetylase 6 0.0177 0.0819 0.0819
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0892 0.7171 0.7171
Schistosoma mansoni tyrosine kinase 0.0651 0.5035 0.5035
Trypanosoma brucei histone deacetylase, putative 0.0177 0.0819 0.1142
Schistosoma mansoni histone deacetylase 4 5 0.0177 0.0819 0.0819
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0332 0.2197 0.3064
Echinococcus multilocularis histone deacetylase 1 0.0196 0.0992 0.0992
Echinococcus granulosus epidermal growth factor receptor 0.0651 0.5035 0.5035
Onchocerca volvulus Tyrosine kinase homolog 0.0335 0.2222 1
Loa Loa (eye worm) TK/INSR protein kinase 0.0388 0.2698 0.2698
Schistosoma mansoni tyrosine kinase 0.0388 0.2698 0.2698
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0892 0.7171 1
Echinococcus granulosus histone deacetylase 3 0.0196 0.0992 0.0992
Trypanosoma cruzi histone deacetylase, putative 0.0177 0.0819 0.1142
Loa Loa (eye worm) hypothetical protein 0.0196 0.0992 0.0992
Echinococcus multilocularis histone deacetylase 6 0.0177 0.0819 0.0819
Trichomonas vaginalis histone deacetylase, putative 0.0196 0.0992 0.5
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0651 0.5035 0.5035
Plasmodium vivax histone deacetylase 1, putative 0.0196 0.0992 1
Echinococcus granulosus histone deacetylase 6 0.0177 0.0819 0.0819
Schistosoma mansoni tyrosine kinase 0.0388 0.2698 0.2698
Schistosoma mansoni tyrosine kinase 0.0643 0.4957 0.4957
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0196 0.0992 0.5
Schistosoma mansoni tyrosine kinase 0.0643 0.4957 0.4957
Schistosoma mansoni histone deacetylase 4 5 0.0177 0.0819 0.0819
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0892 0.7171 0.7171
Onchocerca volvulus 0.032 0.2095 0.9428
Plasmodium vivax histone deacetylase, putative 0.0177 0.0819 0.8254
Brugia malayi Protein kinase domain containing protein 0.0388 0.2698 0.2698
Echinococcus multilocularis epidermal growth factor receptor 0.1211 1 1
Brugia malayi histone deacetylase 1 (HD1) 0.0196 0.0992 0.0992
Schistosoma mansoni histone deacetylase 0.0196 0.0992 0.0992
Plasmodium vivax histone deacetylase 2, putative 0.0177 0.0819 0.8254
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0388 0.2698 0.2698
Schistosoma mansoni histone deacetylase hda2 0.0182 0.0864 0.0864
Brugia malayi Immunoglobulin I-set domain containing protein 0.0358 0.2427 0.2427
Echinococcus granulosus insulin receptor 0.0388 0.2698 0.2698
Echinococcus multilocularis histone deacetylase 0.0177 0.0819 0.0819
Trypanosoma cruzi histone deacetylase, putative 0.0177 0.0819 0.1142
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0332 0.2197 0.3064
Entamoeba histolytica histone deacetylase, putative 0.0196 0.0992 0.5
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0892 0.7171 1
Brugia malayi histone deacetylase 3 (HD3) 0.0196 0.0992 0.0992
Echinococcus multilocularis histone deacetylase 6 0.0177 0.0819 0.0819
Loa Loa (eye worm) TK/EGFR protein kinase 0.1211 1 1
Schistosoma mansoni tyrosine kinase 0.0651 0.5035 0.5035
Echinococcus granulosus histone deacetylase 6 0.0182 0.0864 0.0864
Echinococcus multilocularis histone deacetylase 6 0.0182 0.0864 0.0864
Leishmania major histone deacetylase, putative 0.0196 0.0992 0.0273
Trypanosoma brucei histone deacetylase 1 0.0196 0.0992 0.1384
Trichomonas vaginalis histone deacetylase, putative 0.0196 0.0992 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0651 0.5035 0.5035
Toxoplasma gondii fructose-bisphospatase II 0.0892 0.7171 1
Trichomonas vaginalis histone deacetylase, putative 0.0196 0.0992 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.0196 0.0992 0.1384
Plasmodium falciparum histone deacetylase 1 0.0196 0.0992 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0196 0.0992 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.0196 0.0992 0.1384
Loa Loa (eye worm) hypothetical protein 0.0092 0.0071 0.0071
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0358 0.2427 0.2427
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0332 0.2197 0.3064
Loa Loa (eye worm) histone deacetylase 0.0177 0.0819 0.0819
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0892 0.7171 1
Leishmania major histone deacetylase, putative 0.0196 0.0992 0.0273
Loa Loa (eye worm) histone deacetylase 3 0.0196 0.0992 0.0992
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0196 0.0992 0.5
Loa Loa (eye worm) hypothetical protein 0.0097 0.0116 0.0116
Toxoplasma gondii histone deacetylase HDAC3 0.0196 0.0992 0.1384
Leishmania major 0.0892 0.7171 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0388 0.2698 0.2698
Loa Loa (eye worm) histone deacetylase 7A 0.0177 0.0819 0.0819
Trichomonas vaginalis histone deacetylase, putative 0.0196 0.0992 0.5
Echinococcus granulosus histone deacetylase 7 0.0177 0.0819 0.0819
Echinococcus multilocularis insulin receptor 0.0388 0.2698 0.2698
Schistosoma mansoni histone deacetylase 0.0196 0.0992 0.0992
Echinococcus multilocularis histone deacetylase 7 0.0177 0.0819 0.0819
Trypanosoma cruzi histone deacetylase, putative 0.0177 0.0819 0.1142
Giardia lamblia Histone deacetylase 0.0196 0.0992 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0196 0.0992 0.5
Brugia malayi fructose-1,6-bisphosphatase 0.0892 0.7171 0.7171
Brugia malayi Histone deacetylase family protein 0.0177 0.0819 0.0819
Echinococcus multilocularis 0.0374 0.2573 0.2573
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0892 0.7171 0.7171
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0332 0.2197 0.3064
Brugia malayi Histone deacetylase 1 0.0196 0.0992 0.0992
Trypanosoma brucei histone deacetylase 4 0.0177 0.0819 0.1142
Trichomonas vaginalis histone deacetylase, putative 0.0196 0.0992 0.5

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 242.13 uM Antimicrobial activity against Candida albicans ATCC 90028 by serial plate dilution method ChEMBL. No reference
MIC (functional) = 242.13 uM Antimicrobial activity against Escherichia coli ATCC 25922 by serial plate 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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