Detailed information for compound 27328

Basic information

Technical information
  • TDR Targets ID: 27328
  • Name: 3-amino-4-[3-(2-amino-4-carbamimidoylphenoxy) propoxy]benzenecarboximidamide
  • MW: 342.396 | Formula: C17H22N6O2
  • H donors: 4 H acceptors: 0 LogP: 0.49 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1cc(ccc1OCCCOc1ccc(cc1N)C(=N)N)C(=N)N
  • InChi: 1S/C17H22N6O2/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19/h2-5,8-9H,1,6-7,18-19H2,(H3,20,21)(H3,22,23)
  • InChiKey: NYLBUISIAAYGKT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-amino-4-[3-(2-amino-4-carbamimidoyl-phenoxy)propoxy]benzamidine
  • 3-amino-4-[3-(2-amino-4-carbamimidoylphenoxy)propoxy]benzamidine
  • 3-azanyl-4-[3-(2-azanyl-4-carbamimidoyl-phenoxy)propoxy]benzenecarboximidamide
  • 4-[3-(4-amidino-2-amino-phenoxy)propoxy]-3-amino-benzamidine
  • 3-amino-4-[3-(2-amino-4-carbamimidoyl-phenoxy)propoxy]benzenecarboximidamide
  • 125880-79-7
  • 1,3-Di(4-amidino-2-aminophenoxy)propane
  • AIDS-006883
  • AIDS006883
  • 4,4'-(1,3-Propanediylbis(oxy))bis-(3-aminobenzenecarboximidamide)
  • 4,4'-(1,3-Propanediylbis(oxy))bis(3-aminobenzenecarboximidamid) e

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 Uncharacterized LmbE-like protein, COG2120 containing protein 0.0028 0 0.5
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.0028 0 0.5
Plasmodium falciparum N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.0028 0 0.5
Entamoeba histolytica glucosamine-6-phosphate isomerase, putative 0.0028 0 0.5
Giardia lamblia Glucosamine-6-phosphate isomerase, putative 0.0028 0 0.5
Mycobacterium ulcerans N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB 0.0855 1 1
Plasmodium vivax N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.0028 0 0.5
Schistosoma mansoni N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase 0.0028 0 0.5
Leishmania major N-acetyl-D-acetylglucosaminylphosphatidylinositol deacetylase 0.0028 0 0.5
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0028 0 0.5
Loa Loa (eye worm) phosphatidylinositol glycan anchor biosynthesis protein 0.0028 0 0.5
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.0028 0 0.5
Mycobacterium tuberculosis N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB (GlcNAc-Ins deacetylase) 0.0855 1 1
Echinococcus multilocularis N acetylglucosaminyl phosphatidylinositol 0.0028 0 0.5
Trypanosoma brucei N-acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase 0.0028 0 0.5
Toxoplasma gondii N-acetylglucosaminylphosphatidylinositol deacetylase 0.0028 0 0.5
Entamoeba histolytica N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase, putative 0.0028 0 0.5
Echinococcus granulosus N acetylglucosaminyl phosphatidylinositol 0.0028 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Delta Tm (functional) = 1 DNA binding property estimated by measuring denaturation temperature on GC to poly (dGC)-poly(dGC), normalized to ethidium bromide ChEMBL. 1738139
Delta Tm (functional) = 3.3 DNA binding activity as denaturation temperatures on AT to poly (dA)-poly(dT) normalized to ethidium bromide ChEMBL. 1738139
Delta Tm (functional) = 5.2 Denaturation temperature change on binding on GC to poly(dGC)-poly(dGC) ChEMBL. 1738139
Delta Tm (functional) = 13.6 Denaturation temperature change on binding to calf thymus DNA ChEMBL. 1738139
Delta Tm (functional) = 32.2 Denaturation temperature change on binding to AT to poly (dA)-poly(dT) ChEMBL. 1738139
Delta Tm (binding) = 13.6 degrees C DNA binding affinity at low ionic strength as change in midpoint ChEMBL. 2319567
Ki (binding) = 5.8 uM Inhibition of trypsin by amidase assay. ChEMBL. 2319567
No. of animals (functional) = 0 Ability to reduce the severity of PCP in histologic score (represents scattered cysts,25-50% lung involved with small intense areas of infection) ChEMBL. 2319567
No. of animals (functional) = 0 Ability to reduce the severity of PCP in histologic score (represents >50% lung involved with many intense areas of focal infection) ChEMBL. 2319567
No. of animals (functional) = 1 Ability to reduce the severity of PCP in immunosuppressed rats after (iv) administration of 10 mg/kg/day ChEMBL. 2319567
No. of animals (functional) = 2 Ability to reduce the severity of PCP in immunosuppressed rats after (iv) administration of 10 mg/kg/day ChEMBL. 2319567
No. of animals (functional) = 4 Ability to reduce the severity of PCP in immunosuppressed rats after (iv) administration of 10 mg/kg/day ChEMBL. 2319567
Toxicity (ADMET) = 0 Cytotoxicity in lung,spleen and kidneys for pathologic changes by light microscopy.0 = no local,clinical or histologic toxicity ChEMBL. 2319567

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

2 literature references were collected for this gene.

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