Detailed information for compound 1661963

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.323 | Formula: C19H21Cl2N7
  • H donors: 3 H acceptors: 3 LogP: 3.34 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ncnc2c1c(nn2CC1CCNCC1)c1cc2c([nH]1)cccc2Cl.Cl
  • InChi: 1S/C19H20ClN7.ClH/c20-13-2-1-3-14-12(13)8-15(25-14)17-16-18(21)23-10-24-19(16)27(26-17)9-11-4-6-22-7-5-11;/h1-3,8,10-11,22,25H,4-7,9H2,(H2,21,23,24);1H
  • InChiKey: YEULQNLZLRNMFE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SRC proto-oncogene, non-receptor tyrosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FYN, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase HCK Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) TK protein kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) SRC-1 Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FGR, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FYN, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fgr Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Blk Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase HCK Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Src64B Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase Yrk, putative Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Blk Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum ko:K05703 proto-oncogene tyrosine-protein kinase Fyn, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Lyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Brugia malayi SRC-1 Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Src64B Get druggable targets OG5_127750 All targets in OG5_127750
Brugia malayi protein-tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) TK protein kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Srms Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum ko:K08892 fyn-related kinase, putative Get druggable targets OG5_127750 All targets in OG5_127750
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr Get druggable targets OG5_127750 All targets in OG5_127750
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
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0021153 0.00407983 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.00454655 0.0131809 1
Loa Loa (eye worm) TK protein kinase 0.00410329 0.0115216 0.817681
Echinococcus multilocularis tyrosine protein kinase Fyn 0.00454655 0.0131809 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.027922 0.100684 0.899764
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0307969 0.111446 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.00454655 0.0131809 1
Echinococcus multilocularis tyrosine protein kinase Blk 0.00410329 0.0115216 0.874114
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0021153 0.00407983 0.309526
Echinococcus granulosus lysine specific histone demethylase 1A 0.0021153 0.00407983 0.309526
Echinococcus multilocularis protoporphyrinogen oxidase 0.0021153 0.00407983 0.309526
Entamoeba histolytica fatty acid elongase, putative 0.0039996 0.0111335 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0307969 0.111446 1
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.00454655 0.0131809 1
Brugia malayi SRC-1 0.00454655 0.0131809 0.0191693
Entamoeba histolytica fatty acid elongase, putative 0.0039996 0.0111335 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0307969 0.111446 0.352628
Entamoeba histolytica fatty acid elongase, putative 0.0039996 0.0111335 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.00454655 0.0131809 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.00454655 0.0131809 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0307969 0.111446 0.5
Brugia malayi SWIRM domain containing protein 0.0021153 0.00407983 0.00593337
Echinococcus granulosus tyrosine protein kinase Src42A 0.00454655 0.0131809 1
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0307969 0.111446 1
Schistosoma mansoni amine oxidase 0.0021153 0.00407983 0.309526
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0021153 0.00407983 0.309526
Echinococcus multilocularis tyrosine protein kinase Fyn 0.00454655 0.0131809 1
Trypanosoma brucei telomerase reverse transcriptase 0.0834522 0.308554 0.5
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.00454655 0.0131809 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.00454655 0.0131809 1
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0307969 0.111446 1
Entamoeba histolytica fatty acid elongase, putative 0.0039996 0.0111335 1
Schistosoma mansoni tyrosine kinase 0.00454655 0.0131809 1
Brugia malayi hypothetical protein 0.0021153 0.00407983 0.00593337
Echinococcus multilocularis tyrosine protein kinase Src42A 0.00397567 0.0110439 0.83787
Echinococcus multilocularis tyrosine protein kinase Srms 0.00410329 0.0115216 0.874114
Echinococcus granulosus tyrosine protein kinase HCK 0.00364874 0.00982007 0.745023
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.00454655 0.0131809 1
Loa Loa (eye worm) SRC-1 0.00454655 0.0131809 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.00454655 0.0131809 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0021153 0.00407983 0.309526
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0307969 0.111446 1
Brugia malayi Telomerase reverse transcriptase 0.184712 0.687607 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.00454655 0.0131809 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0834522 0.308554 1
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.268164 1 1
Echinococcus multilocularis tyrosine protein kinase HCK 0.00364874 0.00982007 0.745023
Plasmodium vivax telomerase reverse transcriptase, putative 0.0834522 0.308554 1
Plasmodium falciparum telomerase reverse transcriptase 0.0834522 0.308554 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0834522 0.308554 1
Giardia lamblia Telomerase catalytic subunit 0.0834522 0.308554 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0300373 0.108602 0.973515
Leishmania major telomerase reverse transcriptase, putative 0.0834522 0.308554 1
Loa Loa (eye worm) TK protein kinase 0.00364874 0.00982007 0.630721
Echinococcus multilocularis tyrosine protein kinase Src42A 0.00454655 0.0131809 1
Echinococcus granulosus tyrosine protein kinase Blk 0.00410329 0.0115216 0.874114
Schistosoma mansoni tyrosine kinase 0.00454655 0.0131809 1
Brugia malayi protein-tyrosine kinase 0.00410329 0.0115216 0.0167561
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0021153 0.00407983 0.309526
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0307969 0.111446 0.352628
Echinococcus multilocularis tyrosine protein kinase Fyn 0.00410329 0.0115216 0.874114
Brugia malayi amine oxidase, flavin-containing family protein 0.0021153 0.00407983 0.00593337
Schistosoma mansoni amine oxidase 0.0021153 0.00407983 0.309526
Echinococcus granulosus tyrosine kinase 0.00410329 0.0115216 0.874114
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0300373 0.108602 0.973515
Echinococcus multilocularis 0.0021153 0.00407983 0.309526
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.00410329 0.0115216 0.874114
Echinococcus granulosus tyrosine protein kinase Src42A 0.00397567 0.0110439 0.83787
Echinococcus multilocularis tyrosine protein kinase Src64B 0.00454655 0.0131809 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.00454655 0.0131809 1
Toxoplasma gondii RNA-directed DNA polymerase 0.0834522 0.308554 1
Entamoeba histolytica fatty acid elongase, putative 0.0039996 0.0111335 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.00454655 0.0131809 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 6.25 uM Antiparasitic activity against Toxoplasma gondii grown on human fibroblast layer assessed as inhibition of invasion into fibroblast after 44 hrs by beta-glucosidase assay ChEMBL. 22320388
IC50 (binding) > 10 uM Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method ChEMBL. 22320388

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Toxoplasma gondii ChEMBL23 22320388

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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