Detailed information for compound 1715744

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 248.281 | Formula: C12H16N4O2
  • H donors: 1 H acceptors: 3 LogP: 1.21 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(Nc1n[n+]([O-])c2c([n+]1[O-])cccc2)C
  • InChi: 1S/C12H16N4O2/c1-3-6-9(2)13-12-14-16(18)11-8-5-4-7-10(11)15(12)17/h4-5,7-9H,3,6H2,1-2H3,(H,13,14)
  • InChiKey: HRHQWNFIERZRJS-UHFFFAOYSA-N  


Substructure search Similarity search

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
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.7332 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.4897 0.4159
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.4897 0.5292
Schistosoma mansoni bromodomain containing protein 0.0062 0.7956 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.4357 0.4709
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.4897 0.5987
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0851 0.0679
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0518 0.0559
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.4897 0.6521
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0851 0.0739
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.4897 0.5987
Schistosoma mansoni hypothetical protein 0.002 0.0518 0.0242
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.3186 0.4076
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.4897 0.6521
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.7332 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.4897 0.6521
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.3186 0.4076
Loa Loa (eye worm) hypothetical protein 0.0037 0.3611 0.3902
Loa Loa (eye worm) hypothetical protein 0.0069 0.9254 1
Brugia malayi Bromodomain containing protein 0.0037 0.3599 0.2673
Loa Loa (eye worm) hypothetical protein 0.004 0.4024 0.4348
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.4897 0.5987
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.4897 0.6521
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0851 0.0739

Activities

Activity type Activity value Assay description Source Reference
MIC90 (functional) = 0.99 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv incubated for 10 days in anaerobic condition followed by 48 hrs incubation in aerobic condition by LORA assay ChEMBL. 22691154
MIC90 (functional) = 1.9 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv isolate ITR after 7 days by luminescence spectrometry ChEMBL. 22691154
MIC90 (functional) = 5 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv isolate SRI after 5 days by resazurin-based microplate assay ChEMBL. 22691154

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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