Detailed information for compound 105772

Basic information

Technical information
  • TDR Targets ID: 105772
  • Name: 2-[4-[5-[4-(diaminomethylideneamino)-3-methox yphenyl]furan-2-yl]-2-methoxyphenyl]guanidine
  • MW: 394.427 | Formula: C20H22N6O3
  • H donors: 4 H acceptors: 0 LogP: 1.22 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1N=C(N)N)c1ccc(o1)c1ccc(c(c1)OC)N=C(N)N
  • InChi: 1S/C20H22N6O3/c1-27-17-9-11(3-5-13(17)25-19(21)22)15-7-8-16(29-15)12-4-6-14(26-20(23)24)18(10-12)28-2/h3-10H,1-2H3,(H4,21,22,25)(H4,23,24,26)
  • InChiKey: FJLOEWWZWCJKNF-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[4-[5-(4-guanidino-3-methoxy-phenyl)-2-furyl]-2-methoxy-phenyl]guanidine
  • 2-[4-[5-(4-guanidino-3-methoxyphenyl)-2-furyl]-2-methoxyphenyl]guanidine
  • 2-[4-[5-[4-[bis(azanyl)methylideneamino]-3-methoxy-phenyl]furan-2-yl]-2-methoxy-phenyl]guanidine
  • 2-[4-[5-[4-(diaminomethylideneamino)-3-methoxy-phenyl]furan-2-yl]-2-methoxy-phenyl]guanidine
  • AIDS-208016
  • AIDS208016
  • Guanidine, N,N'''-[2,5-furandiylbis(2-methoxy-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
Loa Loa (eye worm) hypothetical protein 0.0795 0.2595 0.3945
Echinococcus multilocularis microtubule associated protein 2 0.0672 0.216 0.216
Onchocerca volvulus 0.1127 0.3769 0.6265
Echinococcus granulosus microtubule associated protein 2 0.0672 0.216 0.216
Brugia malayi Matrixin family protein 0.0795 0.2595 0.3945
Schistosoma mansoni tyrosine kinase 0.0133 0.0256 0.068
Mycobacterium ulcerans hydrolase 0.0968 0.3207 0.5
Schistosoma mansoni tyrosine kinase 0.0136 0.0267 0.0709
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0968 0.3207 0.5
Loa Loa (eye worm) hypothetical protein 0.0795 0.2595 0.3945
Loa Loa (eye worm) matrix metalloproteinase 0.0795 0.2595 0.3945
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1186 0.3976 0.3976
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0795 0.2595 0.6885
Echinococcus granulosus tyrosine protein kinase shark 0.0136 0.0267 0.0267
Schistosoma mansoni microtubule-associated protein tau 0.0672 0.216 0.573
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0968 0.3207 0.4876
Loa Loa (eye worm) hypothetical protein 0.0968 0.3207 0.4876
Brugia malayi Hemopexin family protein 0.1127 0.3769 0.573
Mycobacterium leprae PROBABLE HYDROLASE 0.0968 0.3207 0.5
Onchocerca volvulus Matrilysin homolog 0.1763 0.6017 1
Loa Loa (eye worm) matrixin family protein 0.1763 0.6017 0.9146
Echinococcus granulosus tm gpcr rhodopsin 0.1186 0.3976 0.3976
Brugia malayi Matrixin family protein 0.1922 0.6578 1
Brugia malayi Matrixin family protein 0.0795 0.2595 0.3945
Loa Loa (eye worm) hypothetical protein 0.0795 0.2595 0.3945
Brugia malayi Matrixin family protein 0.0795 0.2595 0.3945
Loa Loa (eye worm) matrixin family protein 0.1922 0.6578 1
Onchocerca volvulus Matrilysin homolog 0.0795 0.2595 0.4313
Brugia malayi MH2 domain containing protein 0.0121 0.0212 0.0322
Echinococcus multilocularis tyrosine protein kinase shark 0.0136 0.0267 0.0267
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.289 1 1
Brugia malayi Matrixin family protein 0.0795 0.2595 0.3945
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.0212 0.0322
Onchocerca volvulus 0.0795 0.2595 0.4313
Schistosoma mansoni hypothetical protein 0.1127 0.3769 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.1763 0.6017 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.0212 0.0322

Activities

Activity type Activity value Assay description Source Reference
Delta Tm (binding) = 6.2 DNA binding affinity measured as an increase in thermal melting of d(CGCGAATTCGCG)2 ChEMBL. 12781196
Delta Tm (binding) = 15.4 DNA binding affinity measured as an increase in thermal melting of poly(dA.dT)2 ChEMBL. 12781196
IC50 (functional) = 14.5 uM Inhibitory activity against Leishmania donovani (amastigote) ChEMBL. 12781196
IC50 (functional) = 14.5 uM Inhibitory activity against Leishmania donovani (amastigote) ChEMBL. 12781196
IC50 (functional) > 29 uM Inhibitory activity against Leishmania donovani (macrophage) ChEMBL. 12781196
IC50 (functional) = 29 uM Inhibitory activity against Trypanosoma cruzi ChEMBL. 12781196
IC50 (functional) > 29 uM Inhibitory activity against Leishmania donovani (macrophage) ChEMBL. 12781196
IC50 (functional) = 29 uM Inhibitory activity against Trypanosoma cruzi ChEMBL. 12781196
IC50 (functional) = 39.6 uM Cell toxicity of the compound was evaluated ChEMBL. 12781196

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Leishmania donovani ChEMBL23 12781196

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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