Detailed information for compound 49117

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 377.436 | Formula: C22H23N3O3
  • H donors: 1 H acceptors: 1 LogP: 3.25 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2c(cc1OC)CCn1c2cc(Nc2ccccc2CC)nc1=O
  • InChi: 1S/C22H23N3O3/c1-4-14-7-5-6-8-17(14)23-21-13-18-16-12-20(28-3)19(27-2)11-15(16)9-10-25(18)22(26)24-21/h5-8,11-13H,4,9-10H2,1-3H3,(H,23,24,26)
  • InChiKey: SLVONGYCJNVNQK-UHFFFAOYSA-N  

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
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0377 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0377 1
Brugia malayi hypothetical protein 0.0041 0.0808 0.0808
Schistosoma mansoni hypothetical protein 0.0194 0.6151 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0377 0.0377
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0808 0.0808
Onchocerca volvulus 0.0276 0.9002 1
Loa Loa (eye worm) hypothetical protein 0.0185 0.5834 0.5834
Echinococcus multilocularis jun protein 0.019 0.6017 0.6017
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0808 0.1313
Entamoeba histolytica hypothetical protein 0.0041 0.0808 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.019 0.6017 0.6017
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.0377 1
Echinococcus multilocularis geminin 0.0194 0.6151 0.6151
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0377 1
Schistosoma mansoni hypothetical protein 0.0194 0.6151 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0018 0 0.5
Entamoeba histolytica hypothetical protein 0.0041 0.0808 0.5
Brugia malayi Pax transcription factor protein 2 0.0276 0.9002 0.9002
Brugia malayi hypothetical protein 0.0149 0.4589 0.4589
Loa Loa (eye worm) zinc finger protein 0.0304 1 1
Schistosoma mansoni hypothetical protein 0.0155 0.4771 0.7757
Schistosoma mansoni jun-related protein 0.0155 0.4771 0.7757
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.0377 1
Brugia malayi MH2 domain containing protein 0.0137 0.4146 0.4146
Echinococcus granulosus geminin 0.0194 0.6151 0.6151
Brugia malayi hypothetical protein 0.0029 0.0377 0.0377
Echinococcus granulosus zinc finger transcription factor gli2 0.0304 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0137 0.4146 0.4146
Echinococcus multilocularis zinc finger transcription factor gli2 0.0304 1 1
Loa Loa (eye worm) pax transcription factor protein 2 0.0276 0.9002 0.9002
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.019 0.6017 0.6017
Entamoeba histolytica hypothetical protein 0.0041 0.0808 0.5
Echinococcus granulosus jun protein 0.019 0.6017 0.6017
Brugia malayi hypothetical protein 0.0019 0.0019 0.0019
Schistosoma mansoni hypothetical protein 0.0041 0.0808 0.1313
Brugia malayi bZIP transcription factor family protein 0.019 0.6017 0.6017
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0377 1
Leishmania major hypothetical protein, conserved 0.0029 0.0377 1
Entamoeba histolytica hypothetical protein 0.0041 0.0808 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0808 0.0808
Loa Loa (eye worm) transcription factor SMAD2 0.0137 0.4146 0.4146
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0377 1

Activities

Activity type Activity value Assay description Source Reference
Delta blood pressure (functional) 0 mmHg Difference in systolic blood pressure of SH rats observed prior to the first application and 2 hr after the fifth application was expressed as Delta BP; NT=Not tested ChEMBL. 6492077
ED25 (functional) = 10 mg kg-1 Dose estimated to produce 25 mm Hg fall in mean systemic blood pressure of anesthetized cat at 10 min after administration ChEMBL. 6492077

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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