Detailed information for compound 1084096

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 285.728 | Formula: C15H12ClN3O
  • H donors: 0 H acceptors: 2 LogP: 2.87 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(C)cc(n(c1=O)N=Cc1cccc(c1)Cl)C
  • InChi: 1S/C15H12ClN3O/c1-10-6-11(2)19(15(20)14(10)8-17)18-9-12-4-3-5-13(16)7-12/h3-7,9H,1-2H3
  • InChiKey: VPDMVPMHRPKBOX-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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
Leishmania major histone deacetylase, putative 0.00671025 0.0112185 0.0112185
Trypanosoma brucei Fatty acid elongase 0.0466355 1 1
Plasmodium falciparum long chain polyunsaturated fatty acid elongation enzyme, putative 0.00986667 0.0893896 0.0893896
Loa Loa (eye worm) hypothetical protein 0.00671025 0.0112185 0.0112185
Schistosoma mansoni fatty acid acyl transferase-related 0.00986667 0.0893896 1
Leishmania major fatty acid elongase, putative 0.0466355 1 1
Brugia malayi fatty acid elongation protein 3 0.00986667 0.0893896 0.0893896
Trichomonas vaginalis histone deacetylase, putative 0.00671025 0.0112185 0.5
Brugia malayi fatty acid elongation protein 3 0.00986667 0.0893896 0.0893896
Loa Loa (eye worm) histone deacetylase 1 0.00671025 0.0112185 0.0112185
Loa Loa (eye worm) fatty acid elongation protein 3 0.00986667 0.0893896 0.0893896
Plasmodium vivax histone deacetylase 1, putative 0.00671025 0.0112185 0.0112185
Trichomonas vaginalis histone deacetylase, putative 0.00671025 0.0112185 0.5
Brugia malayi GNS1/SUR4 family protein 0.00986667 0.0893896 0.0893896
Onchocerca volvulus Elongation of very long chain fatty acids protein 5 homolog 0.00986667 0.0893896 0.5
Toxoplasma gondii histone deacetylase HDAC3 0.00671025 0.0112185 0.0112185
Plasmodium vivax long chain polyunsaturated fatty acid elongation enzyme, putative 0.00986667 0.0893896 0.0893896
Brugia malayi histone deacetylase 3 (HD3) 0.00671025 0.0112185 0.0112185
Leishmania major fatty acid elongase, putative 0.00986667 0.0893896 0.0893896
Toxoplasma gondii histone deacetylase HDAC2 0.00671025 0.0112185 0.0112185
Trypanosoma cruzi fatty acid elongase, putative 0.0466355 1 1
Trypanosoma brucei Fatty acid elongase 0.00986667 0.0893896 0.0893896
Trypanosoma cruzi fatty acid elongase, putative 0.0466355 1 1
Schistosoma mansoni elongation of fatty acids protein 1 0.00986667 0.0893896 1
Echinococcus granulosus histone deacetylase 3 0.00671025 0.0112185 0.125501
Leishmania major fatty acid elongase, putative 0.00986667 0.0893896 0.0893896
Trypanosoma cruzi fatty acid elongase, putative 0.00986667 0.0893896 0.0893896
Leishmania major fatty acid elongase, putative 0.00986667 0.0893896 0.0893896
Schistosoma mansoni elongation of fatty acids protein 1 0.00986667 0.0893896 1
Trypanosoma cruzi fatty acid elongase, putative 0.0466355 1 1
Toxoplasma gondii fatty acid elongase 0.00986667 0.0893896 0.0893896
Trypanosoma cruzi fatty acid elongase, putative 0.0466355 1 1
Plasmodium vivax elongation of very long chain fatty acids protein 3, putative 0.00986667 0.0893896 0.0893896
Loa Loa (eye worm) hypothetical protein 0.00986667 0.0893896 0.0893896
Loa Loa (eye worm) ELO-9 protein 0.00986667 0.0893896 0.0893896
Trypanosoma cruzi fatty acid elongase, putative 0.00986667 0.0893896 0.0893896
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.00671025 0.0112185 0.5
Leishmania major fatty acid elongase, putative 0.00986667 0.0893896 0.0893896
Loa Loa (eye worm) histone deacetylase 3 0.00671025 0.0112185 0.0112185
Onchocerca volvulus 0.00986667 0.0893896 0.5
Toxoplasma gondii integral membrane protein, GNS1/SUR4 family protein, putative 0.0466355 1 1
Onchocerca volvulus Elongation of very long chain fatty acids protein homolog 0.00986667 0.0893896 0.5
Schistosoma mansoni histone deacetylase 0.00671025 0.0112185 0.125501
Echinococcus multilocularis histone deacetylase 1 0.00671025 0.0112185 0.125501
Trypanosoma cruzi fatty acid elongase, putative 0.00986667 0.0893896 0.0893896
Leishmania major fatty acid elongase, putative 0.00986667 0.0893896 0.0893896
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.00671025 0.0112185 0.5
Leishmania major fatty acid elongase, putative 0.00986667 0.0893896 0.0893896
Brugia malayi GNS1/SUR4 family protein 0.0466355 1 1
Leishmania major histone deacetylase, putative 0.00671025 0.0112185 0.0112185
Plasmodium falciparum histone deacetylase 1 0.00671025 0.0112185 0.0112185
Trypanosoma cruzi histone deacetylase 1, putative 0.00671025 0.0112185 0.0112185
Trichomonas vaginalis histone deacetylase, putative 0.00671025 0.0112185 0.5
Echinococcus granulosus elongation of very long chain fatty acids 0.00986667 0.0893896 1
Leishmania major fatty acid elongase, putative 0.00986667 0.0893896 0.0893896
Brugia malayi fatty acid elongation protein 3 0.00986667 0.0893896 0.0893896
Plasmodium falciparum fatty acid elongation protein, GNS1/SUR4 family, putative 0.0466355 1 1
Loa Loa (eye worm) GNS1/SUR4 family protein 0.0466355 1 1
Giardia lamblia Histone deacetylase 0.00671025 0.0112185 0.5
Leishmania major fatty acid elongase, putative 0.00986667 0.0893896 0.0893896
Trypanosoma cruzi fatty acid elongase, putative 0.00986667 0.0893896 0.0893896
Onchocerca volvulus 0.00986667 0.0893896 0.5
Loa Loa (eye worm) fatty acid elongation protein 3 0.0466355 1 1
Schistosoma mansoni elongation of fatty acids protein 1 0.00986667 0.0893896 1
Trichomonas vaginalis histone deacetylase, putative 0.00671025 0.0112185 0.5
Leishmania major long chain polyunsaturated fatty acid elongation enzyme-like protein 0.00986667 0.0893896 0.0893896
Leishmania major fatty acid elongase, putative 0.00986667 0.0893896 0.0893896
Trypanosoma cruzi fatty acid elongase, putative 0.00986667 0.0893896 0.0893896
Plasmodium falciparum long chain fatty acid elongation enzyme, putative 0.0466355 1 1
Brugia malayi histone deacetylase 1 (HD1) 0.00671025 0.0112185 0.0112185
Trichomonas vaginalis histone deacetylase, putative 0.00671025 0.0112185 0.5
Loa Loa (eye worm) fatty acid elongation protein 3 0.00986667 0.0893896 0.0893896
Leishmania major fatty acid elongase, putative 0.00986667 0.0893896 0.0893896
Echinococcus granulosus histone deacetylase 1 0.00671025 0.0112185 0.125501
Trypanosoma cruzi histone deacetylase 1, putative 0.00671025 0.0112185 0.0112185
Trypanosoma brucei Long chain fatty acyl elongase 0.00986667 0.0893896 0.0893896
Echinococcus granulosus elongation of very long chain fatty acids 0.00986667 0.0893896 1
Leishmania major fatty acid elongase, putative 0.0466355 1 1
Loa Loa (eye worm) GNS1/SUR4 family protein 0.00986667 0.0893896 0.0893896
Onchocerca volvulus Elongation of very long chain fatty acids protein homolog 0.00986667 0.0893896 0.5
Echinococcus multilocularis histone deacetylase 3 0.00671025 0.0112185 0.125501
Leishmania major fatty acid elongase, putative 0.0466355 1 1
Brugia malayi Fatty acid elongation protein 3 0.0466355 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.00671025 0.0112185 0.5
Trypanosoma cruzi fatty acid elongase, putative 0.00986667 0.0893896 0.0893896
Brugia malayi fatty acid elongation protein 3 0.00986667 0.0893896 0.0893896
Entamoeba histolytica histone deacetylase, putative 0.00671025 0.0112185 0.5
Toxoplasma gondii GNS1/SUR4 family protein 0.0466355 1 1
Schistosoma mansoni elongation of fatty acids protein 1 0.00986667 0.0893896 1
Trypanosoma brucei histone deacetylase 1 0.00671025 0.0112185 0.0112185
Trypanosoma brucei Fatty acid elongase 0.00986667 0.0893896 0.0893896
Brugia malayi Hypothetical 34.1 kDa protein C40H1.4 in chromosome III 0.00986667 0.0893896 0.0893896
Trypanosoma brucei elongation of very long chain fatty acids protein, putative 0.00986667 0.0893896 0.0893896
Echinococcus multilocularis elongation of very long chain fatty acids 0.00986667 0.0893896 1
Brugia malayi Histone deacetylase 1 0.00671025 0.0112185 0.0112185
Plasmodium vivax GNS1/SUR4 domain containing protein 0.0466355 1 1
Trichomonas vaginalis histone deacetylase, putative 0.00671025 0.0112185 0.5
Loa Loa (eye worm) fatty acid elongation protein 3 0.00986667 0.0893896 0.0893896
Echinococcus multilocularis elongation of very long chain fatty acids 0.00986667 0.0893896 1
Schistosoma mansoni histone deacetylase 0.00671025 0.0112185 0.125501

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. ChEMBL. 22096101
CC50 > 100 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 9.06 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) > 12.5 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.