Detailed information for compound 369228

Basic information

Technical information
  • TDR Targets ID: 369228
  • Name: N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-o xopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4 -methylbenzamide
  • MW: 492.012 | Formula: C27H30ClN5O2
  • H donors: 1 H acceptors: 2 LogP: 4.73 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCN(C(c1nn2c(Cl)ccc2c(=O)n1Cc1ccccc1)CC)C(=O)c1ccc(cc1)C
  • InChi: 1S/C27H30ClN5O2/c1-3-22(31(17-7-16-29)26(34)21-12-10-19(2)11-13-21)25-30-33-23(14-15-24(33)28)27(35)32(25)18-20-8-5-4-6-9-20/h4-6,8-15,22H,3,7,16-18,29H2,1-2H3
  • InChiKey: YKYLFOAUDQVKCU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxo-pyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methyl-benzamide
  • N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxo-2-pyrrolo[2,1-f][1,2,4]triazinyl)propyl]-4-methylbenzamide
  • N-(3-azanylpropyl)-N-[1-[7-chloro-4-oxo-3-(phenylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]propyl]-4-methyl-benzamide
  • N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-keto-pyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methyl-benzamide
  • N-(3-aminopropyl)-N-[1-[7-chloro-4-oxo-3-(phenylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]propyl]-4-methylbenzamide
  • N-(3-aminopropyl)-N-[1-[7-chloro-4-oxo-3-(phenylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]propyl]-4-methyl-benzamide
  • N-(3-aminopropyl)-N-[1-[7-chloro-4-oxo-3-(phenylmethyl)-2-pyrrolo[2,1-f][1,2,4]triazinyl]propyl]-4-methylbenzamide
  • N-(3-aminopropyl)-N-[1-[3-(benzyl)-7-chloro-4-keto-pyrrolo[2,1-f][1,2,4]triazin-2-yl]propyl]-4-methyl-benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens kinesin family member 11 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis kinesin family 1 Get druggable targets OG5_128460 All targets in OG5_128460
Entamoeba histolytica kinesin, putative Get druggable targets OG5_128460 All targets in OG5_128460
Candida albicans kinesin motor domain protein similar to S. cerevisiae KIP1 (YBL063W) microtubule motor complex protein Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium knowlesi kinesin-5, putative Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium falciparum kinesin-5 Get druggable targets OG5_128460 All targets in OG5_128460
Toxoplasma gondii kinesin motor domain-containing protein Get druggable targets OG5_128460 All targets in OG5_128460
Giardia lamblia Kinesin-5 Get druggable targets OG5_128460 All targets in OG5_128460
Schistosoma japonicum ko:K10398 kinesin family member 11, putative Get druggable targets OG5_128460 All targets in OG5_128460
Loa Loa (eye worm) kinesin-like protein KLP2 Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium berghei kinesin-5, putative Get druggable targets OG5_128460 All targets in OG5_128460
Schistosoma mansoni kinesin eg-5 Get druggable targets OG5_128460 All targets in OG5_128460
Brugia malayi Kinesin motor domain containing protein Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium vivax kinesin-5 Get druggable targets OG5_128460 All targets in OG5_128460
Cryptosporidium hominis kinesin-like boursin Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium yoelii Kinesin motor domain, putative Get druggable targets OG5_128460 All targets in OG5_128460
Cryptosporidium parvum kinesin-like boursin, putative Get druggable targets OG5_128460 All targets in OG5_128460
Neospora caninum hypothetical protein Get druggable targets OG5_128460 All targets in OG5_128460
Echinococcus granulosus kinesin family 1 Get druggable targets OG5_128460 All targets in OG5_128460
Candida albicans kinesin motor domain protein similar to S. cerevisiae KIP1 (YBL063W) microtubule motor complex protein Get druggable targets OG5_128460 All targets in OG5_128460
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
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0099 0.3091 0.5
Leishmania major methionine aminopeptidase 2, putative 0.0099 0.3091 0.5
Loa Loa (eye worm) initiation factor 2-associated protein 0.0099 0.3091 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0099 0.3091 0.5
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0099 0.3091 0.3634
Giardia lamblia Methionine aminopeptidase 0.0099 0.3091 1
Echinococcus multilocularis kinesin family 1 0.0247 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0099 0.3091 0.5
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0099 0.3091 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0099 0.3091 0.5
Brugia malayi initiation factor 2-associated protein. 0.0099 0.3091 1
Entamoeba histolytica methionine aminopeptidase, putative 0.0099 0.3091 1
Schistosoma mansoni hypothetical protein 0.0215 0.8507 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0099 0.3091 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0099 0.3091 0.5
Trypanosoma brucei methionine aminopeptidase 2, putative 0.0099 0.3091 0.5
Plasmodium falciparum methionine aminopeptidase 2 0.0099 0.3091 1
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0099 0.3091 0.5
Plasmodium vivax methionine aminopeptidase 2, putative 0.0099 0.3091 1
Toxoplasma gondii methionine aminopeptidase 2, putative 0.0099 0.3091 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.06 uM Inhibition of human Eg5 ATPase activity ChEMBL. 16730979
IC50 (binding) = 0.06 uM Inhibition of human Eg5 ATPase activity ChEMBL. 16730979
IC50 (functional) = 0.13 uM Antiproliferative activity against human A2780 cells after 72 hrs ChEMBL. 16730979
IC50 (functional) = 0.13 uM Antiproliferative activity against human A2780 cells after 72 hrs ChEMBL. 16730979

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 16730979

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.

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