Detailed information for compound 1411420

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 221.216 | Formula: C9H11N5O2
  • H donors: 2 H acceptors: 5 LogP: 0.41 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(=O)Nc1cc(O)nc2n1ncn2
  • InChi: 1S/C9H11N5O2/c1-2-3-7(15)12-6-4-8(16)13-9-10-5-11-14(6)9/h4-5H,2-3H2,1H3,(H,12,15)(H,10,11,13,16)
  • InChiKey: CZNQZMPXLMRHJQ-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.8032 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0142 0.2792 0.3476
Brugia malayi follicle stimulating hormone receptor 0.028 0.6209 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.354 0.5
Loa Loa (eye worm) hypothetical protein 0.0132 0.254 0.254
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.8032 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0044 0.0348 0.0561
Echinococcus granulosus voltage gated potassium channel 0.0044 0.0348 0.1145
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.8032 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0152 0.3041 0.4898
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0044 0.0348 0.1145
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.6209 0.6209
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0152 0.3041 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.8032 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.8032 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.8032 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.8032 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0142 0.2792 0.3476
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.8032 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0432 1 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.8032 0.5
Loa Loa (eye worm) hypothetical protein 0.0432 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.8032 1
Toxoplasma gondii hypothetical protein 0.0432 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0.0348 0.0348
Echinococcus multilocularis voltage gated potassium channel 0.0044 0.0348 0.1145
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0152 0.3041 0.3041
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.354 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0166 0.3389 1
Schistosoma mansoni voltage-gated potassium channel 0.0044 0.0348 0.1028
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0152 0.3041 1
Loa Loa (eye worm) hypothetical protein 0.0432 1 1
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.8032 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0044 0.0348 0.1145
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.354 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0044 0.0348 0.1028
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.8032 1
Schistosoma mansoni voltage-gated potassium channel 0.0166 0.3389 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] 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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