Detailed information for compound 1066638

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 251.712 | Formula: C12H14ClN3O
  • H donors: 1 H acceptors: 1 LogP: 1.94 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)CN1C(=N)NC(C1=O)(C)C
  • InChi: 1S/C12H14ClN3O/c1-12(2)10(17)16(11(14)15-12)7-8-4-3-5-9(13)6-8/h3-6H,7H2,1-2H3,(H2,14,15)
  • InChiKey: NFQQEWLVDJRZJJ-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
Loa Loa (eye worm) hypothetical protein 0.0051 0.3289 0.3289
Loa Loa (eye worm) hypothetical protein 0.007 0.507 0.507
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0104 0.8363 1
Schistosoma mansoni ap endonuclease 0.0019 0.0293 0.035
Brugia malayi hypothetical protein 0.0037 0.195 0.195
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0104 0.8363 1
Schistosoma mansoni hypothetical protein 0.0035 0.1767 0.2112
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0293 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0293 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0293 0.035
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0293 0.5
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0293 0.0293
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.195 0.2332
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0104 0.8363 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0293 0.035
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0104 0.8363 1
Schistosoma mansoni ap endonuclease 0.0019 0.0293 0.035
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0293 0.5
Schistosoma mansoni hypothetical protein 0.0037 0.195 0.2332
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.007 0.507 0.6062
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0293 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.1767 0.1767
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0104 0.8363 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0293 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.195 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 1 1
Entamoeba histolytica hypothetical protein 0.0037 0.195 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.3289 0.3289
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0293 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.3289 0.3289
Toxoplasma gondii melibiase subfamily protein 0.0104 0.8363 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.3289 0.3289
Loa Loa (eye worm) transcription factor SMAD2 0.0122 1 1
Entamoeba histolytica hypothetical protein 0.0037 0.195 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0293 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.195 0.2332
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.195 0.2332
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0293 0.0293
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0293 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.1767 0.1767
Brugia malayi Melibiase family protein 0.007 0.507 0.507
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.007 0.507 0.6062
Entamoeba histolytica hypothetical protein 0.0037 0.195 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0293 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0293 0.5
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0104 0.8363 1
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.007 0.507 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0104 0.8363 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 19 % Inhibition of BACE1 mediated human Swedish amyloid precursor protein peptide hydrolysis at 500 uM by HTRF assay ChEMBL. 20043696
Kd (binding) = 200 microM Inhibition of BACE1 by fragment-based NMR screening method ChEMBL. 20043696

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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