Detailed information for compound 434025

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 267.322 | Formula: C17H17NO2
  • H donors: 0 H acceptors: 2 LogP: 2.3 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1[C@@H]2C3CCC([C@@H]2C(=O)N1Cc1ccccc1)C=C3
  • InChi: 1S/C17H17NO2/c19-16-14-12-6-7-13(9-8-12)15(14)17(20)18(16)10-11-4-2-1-3-5-11/h1-7,12-15H,8-10H2/t12?,13?,14-,15+
  • InChiKey: MDWIXJFSEIBSKG-ZMYVRHLSSA-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
Loa Loa (eye worm) hypothetical protein 0.0055 0.0273 0.0375
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0228 0.7275 0.7275
Loa Loa (eye worm) MBCTL1 0.0055 0.0273 0.0375
Echinococcus granulosus leukotriene A 4 hydrolase 0.0228 0.7275 1
Loa Loa (eye worm) hypothetical protein 0.0204 0.6306 0.8667
Mycobacterium ulcerans leucyl aminopeptidase 0.0107 0.2387 0.5
Echinococcus granulosus histone acetyltransferase MYST2 0.0055 0.0273 0.0375
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0055 0.0273 0.0375
Mycobacterium tuberculosis Probable aminopeptidase PepB 0.0107 0.2387 0.5
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0055 0.0273 0.0375
Brugia malayi Glycosyl hydrolases family 31 protein 0.0166 0.4756 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0166 0.4756 0.6537
Leishmania major cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 0.0107 0.2387 0.5
Echinococcus granulosus leucine aminopeptidase protein 0.0107 0.2387 0.3281
Schistosoma mansoni myelin transcription factor 1 myt1 0.0055 0.0273 0.0273
Schistosoma mansoni alpha-glucosidase 0.0142 0.382 0.382
Echinococcus granulosus sterol O acyltransferase 1 0.0226 0.7201 0.9899
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0055 0.0273 0.0573
Echinococcus multilocularis histone acetyltransferase MYST2 0.0055 0.0273 0.0375
Brugia malayi hypothetical protein 0.0105 0.2281 0.4796
Echinococcus granulosus lysosomal alpha glucosidase 0.0166 0.4756 0.6537
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative 0.0107 0.2387 0.5
Chlamydia trachomatis cytosol aminopeptidase 0.0107 0.2387 0.5
Toxoplasma gondii leucyl aminopeptidase LAP 0.0107 0.2387 0.5
Schistosoma mansoni alpha-glucosidase 0.0142 0.382 0.382
Plasmodium falciparum M17 leucyl aminopeptidase 0.0107 0.2387 0.5
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.0107 0.2387 0.5
Schistosoma mansoni sterol O-acyltransferase 1 0.0226 0.7201 0.7201
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0166 0.4756 0.6537
Echinococcus multilocularis lysosomal alpha glucosidase 0.0166 0.4756 0.6537
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0228 0.7275 1
Onchocerca volvulus 0.0096 0.1921 1
Echinococcus multilocularis sterol O acyltransferase 1 0.0226 0.7201 0.9899
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0191 0.579 0.7958
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0228 0.7275 1
Mycobacterium leprae Probable cytosol aminopeptidase PepB 0.0107 0.2387 0.5
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase 0.0107 0.2387 0.5
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative 0.0107 0.2387 0.5
Plasmodium vivax M17 leucyl aminopeptidase, putative 0.0107 0.2387 0.5
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0191 0.579 0.7958
Echinococcus multilocularis leucine aminopeptidase protein 0.0107 0.2387 0.3281
Loa Loa (eye worm) hypothetical protein 0.0226 0.7201 0.9899

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 74 uM Cytotoxicity against Vero cells ChEMBL. 17234303
LogP = 2.3 Partition coefficient, log P of the compound ChEMBL. 17234303

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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