Detailed information for compound 317114

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 383.448 | Formula: C19H25N7O2
  • H donors: 1 H acceptors: 5 LogP: 4.28 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccc(cc1)Nc1nc(nc(n1)N1CCCCC1)N1CCCCC1
  • InChi: 1S/C19H25N7O2/c27-26(28)16-9-7-15(8-10-16)20-17-21-18(24-11-3-1-4-12-24)23-19(22-17)25-13-5-2-6-14-25/h7-10H,1-6,11-14H2,(H,20,21,22,23)
  • InChiKey: FSWSDRXAJCUDGV-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
Onchocerca volvulus 0.0062 0.0626 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0062 0.0626 0.0626
Echinococcus granulosus carboxylesterase 5A 0.0369 1 1
Loa Loa (eye worm) hypothetical protein 0.0369 1 1
Echinococcus multilocularis acetylcholinesterase 0.0369 1 1
Schistosoma mansoni acetylcholinesterase 0.0062 0.0626 0.0626
Schistosoma mansoni hypothetical protein 0.0065 0.0704 0.0704
Onchocerca volvulus 0.0062 0.0626 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0062 0.0626 0.0626
Echinococcus granulosus acetylcholinesterase 0.0369 1 1
Echinococcus multilocularis small conductance calcium activated potassium 0.0065 0.0704 0.0083
Schistosoma mansoni gliotactin 0.0062 0.0626 0.0626
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0062 0.0626 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0062 0.0626 0.0626
Echinococcus granulosus acetylcholinesterase 0.0369 1 1
Brugia malayi Carboxylesterase family protein 0.0369 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0369 1 1
Onchocerca volvulus 0.0062 0.0626 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0369 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0062 0.0626 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0062 0.0626 0.0626
Loa Loa (eye worm) carboxylesterase 0.0369 1 1
Onchocerca volvulus 0.0062 0.0626 0.5
Onchocerca volvulus 0.0062 0.0626 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0369 1 1
Schistosoma mansoni calcium-activated potassium channel 0.0065 0.0704 0.0704
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0062 0.0626 0.0626
Mycobacterium tuberculosis Carboxylesterase LipT 0.0062 0.0626 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0062 0.0626 0.5
Echinococcus granulosus small conductance calcium activated potassium 0.0065 0.0704 0.0083
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0062 0.0626 0.5
Loa Loa (eye worm) hypothetical protein 0.0369 1 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0704 0.0083
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0062 0.0626 0.5
Echinococcus multilocularis acetylcholinesterase 0.0369 1 1

Activities

Activity type Activity value Assay description Source Reference
logP (ADMET) = 2.54 Partition coefficient (logP) ChEMBL. 15664807
MIC (functional) = 50 ug ml-1 In vitro minimum inhibiting concentration for the development of ring stage parasite into the schizont stage during 40 h incubation ChEMBL. 15664807
MIC (functional) = 50 ug ml-1 In vitro minimum inhibiting concentration for the development of ring stage parasite into the schizont stage during 40 h incubation ChEMBL. 15664807
PKa (ADMET) = 3.95 In vitro PKa value of the compound was determined ChEMBL. 15664807

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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