Detailed information for compound 331763

Basic information

Technical information
  • TDR Targets ID: 331763
  • Name: 2-[4-[5-[4-(diaminomethylideneamino)-2-methyl phenyl]-1-methylpyrrol-2-yl]-3-methylphenyl]g uanidine
  • MW: 375.47 | Formula: C21H25N7
  • H donors: 4 H acceptors: 0 LogP: 2.1 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=N)Nc1ccc(c(c1)C)c1ccc(n1C)c1ccc(cc1C)NC(=N)N
  • InChi: 1S/C21H25N7/c1-12-10-14(26-20(22)23)4-6-16(12)18-8-9-19(28(18)3)17-7-5-15(11-13(17)2)27-21(24)25/h4-11H,1-3H3,(H4,22,23,26)(H4,24,25,27)
  • InChiKey: NDDIWZSPHDZJBB-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[4-[5-(4-guanidino-2-methyl-phenyl)-1-methyl-pyrrol-2-yl]-3-methyl-phenyl]guanidine
  • 2-[4-[5-(4-guanidino-2-methylphenyl)-1-methyl-2-pyrrolyl]-3-methylphenyl]guanidine
  • 2-[4-[5-[4-[bis(azanyl)methylideneamino]-2-methyl-phenyl]-1-methyl-pyrrol-2-yl]-3-methyl-phenyl]guanidine
  • AIDS-335001
  • AIDS335001
  • Guanidine, N,N'''-[(1-methyl-1H-pyrrole-2,5-diyl)bis(3-methyl-4,1-phenylene)]bis-

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
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0057 0.1183 1
Brugia malayi Inositol-1 0.0037 0.0488 0.412
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0315 1 1
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0057 0.1183 0.0858
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.0628 1
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.0628 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0488 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0488 0.5
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0057 0.1183 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.0488 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0315 1 1
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.0628 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.1183 1
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.0628 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.1183 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0053 0.1052 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0057 0.1183 0.0731
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0033 0.0356 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.0628 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0057 0.1183 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0057 0.1183 0.0731
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0315 1 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0315 1 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0315 1 0.5
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0488 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0315 1 0.5
Trichomonas vaginalis inositol monophosphatase, putative 0.0037 0.0488 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0488 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0488 0.5
Loa Loa (eye worm) inositol-1 0.0037 0.0488 0.4635
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0315 1 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 1 ug ml-1 Minimum inhibitory concentaration against Candida tropicalis ATCC750 evaluated by invtro agar diffusion and microbroth dilution assay ChEMBL. 15978808
MIC (functional) = 2 ug ml-1 Minimum inhibitory concentaration against Candida albicans A261 evaluated by invtro agar diffusion and microbroth dilution assay ChEMBL. 15978808
MIC (functional) = 2 ug ml-1 Minimum inhibitory concentaration against Candida albicans V-01-191 evaluated by invtro agar diffusion and microbroth dilution assay ChEMBL. 15978808
MIC (functional) = 2 ug ml-1 Minimum inhibitory concentaration against Candida parapsilosis ATCC22019 evaluated by invtro agar diffusion and microbroth dilution assay ChEMBL. 15978808
MIC (functional) = 2 ug ml-1 Minimum inhibitory concentaration against Candida glabrata ATCC90030 evaluated by invtro agar diffusion and microbroth dilution assay ChEMBL. 15978808
MIC (functional) = 2 ug ml-1 Minimum inhibitory concentaration against Candida albicans A261 evaluated by invtro agar diffusion and microbroth dilution assay ChEMBL. 15978808
MIC (functional) = 2 ug ml-1 Minimum inhibitory concentaration against Candida albicans V-01-191 evaluated by invtro agar diffusion and microbroth dilution assay ChEMBL. 15978808
MIC (functional) = 4 ug ml-1 Minimum inhibitory concentaration against Candida krusei ATCC6528 evaluated by invtro agar diffusion and microbroth dilution assay ChEMBL. 15978808
MIC (functional) = 8 ug ml-1 Minimum inhibitory concentaration against Candida krusei 1766-1 evaluated by invtro agar diffusion and microbroth dilution assay ChEMBL. 15978808
MIC (functional) = 16 ug ml-1 Minimum inhibitory concentaration against Aspergillus fumigatus LSI-11 evaluated by invtro agar diffusion and microbroth dilution assay ChEMBL. 15978808

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

1 literature reference was collected for this gene.

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