Detailed information for compound 941095

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 413.846 | Formula: C19H22ClF2N3O3
  • H donors: 2 H acceptors: 3 LogP: 1.27 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c(c2)F)N1CCC2(C1)CCCN2.Cl
  • InChi: 1S/C19H21F2N3O3.ClH/c1-2-23-9-12(18(26)27)17(25)11-8-13(20)16(14(21)15(11)23)24-7-5-19(10-24)4-3-6-22-19;/h8-9,22H,2-7,10H2,1H3,(H,26,27);1H
  • InChiKey: WDTVBXDYXNYKEX-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
Brugia malayi Peptidase family M1 containing protein 0.0272 0.67 1
Toxoplasma gondii aminopeptidase n, putative 0.0354 1 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0105 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0166 0.2452 0.3734
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0354 1 0.5
Echinococcus granulosus aminopeptidase N 0.0272 0.67 1
Toxoplasma gondii aminopeptidase N, putative 0.0354 1 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0105 0 0.5
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0268 0.6565 1
Echinococcus multilocularis aminopeptidase N 0.0272 0.67 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0105 0 0.5
Echinococcus granulosus leukotriene A 4 hydrolase 0.0268 0.6565 0.9799
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0105 0 0.5
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0268 0.6565 0.9799
Loa Loa (eye worm) hypothetical protein 0.0211 0.4264 0.6495
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0105 0 0.5
Trypanosoma cruzi aminopeptidase, putative 0.0105 0 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0105 0 0.5
Entamoeba histolytica aminopeptidase, putative 0.0105 0 0.5
Mycobacterium ulcerans aminopeptidase N PepN 0.0105 0 0.5
Trypanosoma cruzi Aminopeptidase M1, putative 0.0105 0 0.5
Toxoplasma gondii aminopeptidase N protein 0.0354 1 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0105 0 0.5
Onchocerca volvulus 0.0272 0.67 1
Brugia malayi hypothetical protein 0.0208 0.4129 0.6163
Loa Loa (eye worm) peptidase family M1 containing protein 0.0227 0.4887 0.7445
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0268 0.6565 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0105 0 0.5

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.2 ug ml-1 Evaluated for minimum inhibitory concentration against gram-negative bacteria Escherichia coli Vogel ChEMBL. 2374153
MIC (functional) = 2.5 ug ml-1 Evaluated for minimum concentration needed to produce linear DNA at an intensity relative to oxolinic acid at 10 mg/mL. by gyrase mediated cleavage of DNA in Escherichia coli 560. ChEMBL. 2374153

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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