Detailed information for compound 990705

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 377.506 | Formula: C21H23N5S
  • H donors: 1 H acceptors: 3 LogP: 5.12 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Cc1ccc(cc1)C(c1nnc2n1nc(s2)c1ccc(cc1)N)C)C
  • InChi: 1S/C21H23N5S/c1-13(2)12-15-4-6-16(7-5-15)14(3)19-23-24-21-26(19)25-20(27-21)17-8-10-18(22)11-9-17/h4-11,13-14H,12,22H2,1-3H3
  • InChiKey: SAAVFUUIWIMXOG-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
Loa Loa (eye worm) hypothetical protein 0.0056 0.0266 0.0887
Echinococcus granulosus 6 phosphofructokinase 0.0122 0.1018 0.2568
Schistosoma mansoni 6-phosphofructokinase 0.0122 0.1018 0.2568
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0122 0.1018 0.5
Loa Loa (eye worm) hypothetical protein 0.0297 0.3002 1
Entamoeba histolytica phosphofructokinase, putative 0.0122 0.1018 1
Leishmania major mitochondrial DNA polymerase beta 0.034 0.349 1
Echinococcus granulosus lysine specific demethylase 5A 0.004 0.0078 0.0198
Mycobacterium tuberculosis Conserved hypothetical protein 0.0179 0.1662 1
Echinococcus granulosus geminin 0.0382 0.3962 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0212 0.0707
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0074 0.0471 0.157
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0058 0.0289 0.0358
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0074 0.0471 0.119
Schistosoma mansoni jumonji/arid domain-containing protein 0.004 0.0078 0.0198
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.034 0.349 1
Onchocerca volvulus Alhambra homolog 0.0033 0 0.5
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0074 0.0471 0.0907
Echinococcus multilocularis jumonji domain containing protein 0.0046 0.0146 0.0146
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0161 0.1455 0.3871
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0161 0.1455 0.3871
Plasmodium vivax 6-phosphofructokinase, putative 0.0033 0.0003 1
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0122 0.1018 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.034 0.349 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0122 0.1018 0.3389
Trichomonas vaginalis phosphofructokinase, putative 0.0122 0.1018 1
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0122 0.1018 0.2552
Brugia malayi photoreceptor-specific nuclear receptor 0.0297 0.3002 1
Brugia malayi jmjC domain containing protein 0.0108 0.0849 0.2826
Entamoeba histolytica phosphofructokinase, putative 0.0122 0.1018 1
Trichomonas vaginalis phosphofructokinase, putative 0.0122 0.1018 1
Plasmodium vivax 6-phosphofructokinase, putative 0.0033 0.0003 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0212 0.0536
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0033 0.0003 1
Toxoplasma gondii 6-phosphofructokinase 0.0033 0.0003 0.0108
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0074 0.0471 0.4619
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0212 0.0212
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0122 0.1018 0.2552
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0074 0.0471 0.0907
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0108 0.0849 0.0849
Schistosoma mansoni 6-phosphofructokinase 0.0122 0.1018 0.2568
Toxoplasma gondii phosphofructokinase PFKII 0.0033 0.0003 0.0108
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0161 0.1455 0.3259
Mycobacterium ulcerans hypothetical protein 0.0179 0.1662 1
Echinococcus multilocularis lysine specific demethylase 5A 0.004 0.0078 0.0078
Toxoplasma gondii hypothetical protein 0.0055 0.025 1
Loa Loa (eye worm) phosphofructokinase 0.0122 0.1018 0.3389
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0212 0.0536
Schistosoma mansoni jumonji/arid domain-containing protein 0.004 0.0078 0.0198
Echinococcus multilocularis transcription factor Dp 1 0.0043 0.0116 0.0116
Schistosoma mansoni hypothetical protein 0.0382 0.3962 1
Echinococcus granulosus nuclear receptor co repressor related ncor 0.031 0.3152 0.7954
Echinococcus granulosus transcription factor Dp 1 0.0043 0.0116 0.0292
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0074 0.0471 0.119
Brugia malayi jmjC domain containing protein 0.004 0.0078 0.0261
Echinococcus granulosus jumonji domain containing protein 0.0046 0.0146 0.0369
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0033 0.0003 0.0108
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0033 0.0003 1
Schistosoma mansoni jumonji domain containing protein 0.0085 0.0597 0.1508
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0212 0.0536
Trichomonas vaginalis phosphofructokinase, putative 0.0122 0.1018 1
Brugia malayi phosphofructokinase 0.0122 0.1018 0.3389
Echinococcus multilocularis nuclear receptor co repressor related (ncor) 0.031 0.3152 0.3152
Schistosoma mansoni hypothetical protein 0.0382 0.3962 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0074 0.0471 0.0907
Leishmania major ATP-dependent phosphofructokinase 0.0122 0.1018 0.1809
Trypanosoma brucei mitochondrial DNA polymerase beta 0.034 0.349 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0074 0.0471 0.157
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0212 0.0212
Loa Loa (eye worm) jmjC domain-containing protein 0.004 0.0078 0.0261
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0212 0.0536
Echinococcus multilocularis 6 phosphofructokinase 0.0122 0.1018 0.1018
Loa Loa (eye worm) 6-phosphofructokinase 0.0122 0.1018 0.3389
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0033 0.0003 1
Trichomonas vaginalis phosphofructokinase, putative 0.0122 0.1018 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0212 0.0536
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0033 0.0003 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0108 0.0849 0.2141
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0074 0.0471 0.0471
Brugia malayi 6-phosphofructokinase 0.0122 0.1018 0.3389
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0033 0.0003 0.5
Echinococcus multilocularis geminin 0.0382 0.3962 0.3962
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.0212 0.0707
Brugia malayi 6-phosphofructokinase 0.0122 0.1018 0.3389
Entamoeba histolytica phosphofructokinase, putative 0.0122 0.1018 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0068 0.0397 0.1323

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 37.3 % Analgesic activity in Swiss albino mouse assessed as effect on reaction time for tail withdrawal administered at equimolar oral dose relative to 70 mg/kg ibuprofen after 4 hrs by tail immersion method ChEMBL. 18023930
MIC (functional) = 12.5 ug ml-1 Antibacterial activity against sEscherichia coli ATCC 25922 by cup plate method ChEMBL. 18023930
MIC (functional) = 200 ug ml-1 Antimicrobial activity against Candida albicans ATCC 2091 by cup plate method ChEMBL. 18023930

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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