Detailed information for compound 170536

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 569.271 | Formula: C22H20Cl2N4O6P2
  • H donors: 4 H acceptors: 8 LogP: 1.63 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1cccc(c1c1cc2cnc(nc2n(c1=O)C)Nc1ccc(cc1)CP(=O)(CP(=O)(O)O)O)Cl
  • InChi: 1S/C22H20Cl2N4O6P2/c1-28-20-14(9-16(21(28)29)19-17(23)3-2-4-18(19)24)10-25-22(27-20)26-15-7-5-13(6-8-15)11-35(30,31)12-36(32,33)34/h2-10H,11-12H2,1H3,(H,30,31)(H,25,26,27)(H2,32,33,34)
  • InChiKey: KGTBBXMUAXGGPT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
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 Srms 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
Loa Loa (eye worm) SRC-1 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 granulosus tyrosine kinase|tyrosine protein kinase Fyn 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 lyn lyn a protein tyrosine kinase lymphocyte specific 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
Echinococcus granulosus tyrosine protein kinase Blk 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
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 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 granulosus 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 multilocularis tyrosine protein kinase Fyn 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
Echinococcus multilocularis tyrosine protein kinase Src64B 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
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FGR, 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 granulosus tyrosine protein kinase Lyn 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 multilocularis proto oncogene tyrosine protein kinase LCK 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 Fgr Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine kinase 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 japonicum Proto-oncogene tyrosine-protein kinase FYN, 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
Brugia malayi protein-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
Entamoeba histolytica protein kinase, putative 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 granulosus tyrosine protein kinase Src64B 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 granulosus tyrosine protein kinase HCK 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
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
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.0514 0.0192
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0041 0.0422 0.0097
Toxoplasma gondii flavodoxin domain-containing protein 0.025 0.4747 1
Brugia malayi flavodoxin family protein 0.0193 0.3561 0.3561
Echinococcus granulosus tyrosine protein kinase Src64B 0.0045 0.0514 0.0192
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0045 0.0514 0.0192
Schistosoma mansoni NADH-cytochrome B5 reductase 0.0057 0.0758 0.0257
Entamoeba histolytica type A flavoprotein, putative 0.0193 0.3561 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0504 1 1
Chlamydia trachomatis sulfite reductase 0.0311 0.6011 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0311 0.6011 0.6011
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0045 0.0514 0.0192
Leishmania major p450 reductase, putative 0.0504 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0504 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0504 1 1
Schistosoma mansoni diflavin oxidoreductase 0.025 0.4747 0.4462
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0446 0.8815 0.8159
Mycobacterium tuberculosis Possible oxygenase 0.0057 0.0758 0.5
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0193 0.3561 0.3033
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0193 0.3561 0.3033
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0504 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0193 0.3561 1
Brugia malayi Cytochrome b5-like Heme/Steroid binding domain containing protein 0.0057 0.0758 0.0758
Echinococcus multilocularis methionine synthase reductase 0.0311 0.6011 0.5876
Brugia malayi SRC-1 0.0045 0.0514 0.0514
Brugia malayi FAD binding domain containing protein 0.0504 1 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.0045 0.0514 0.0192
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0504 1 1
Echinococcus granulosus methionine synthase reductase 0.0311 0.6011 0.5876
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0045 0.0514 0.0192
Echinococcus multilocularis tyrosine protein kinase Srms 0.0041 0.0422 0.0097
Echinococcus granulosus NADH cytochrome b5 reductase 3 0.0057 0.0758 0.0445
Echinococcus granulosus cytochrome b5 reductase 4 0.0057 0.0758 0.0445
Leishmania major cytochrome P450 reductase, putative 0.0446 0.8815 0.8717
Echinococcus granulosus tyrosine kinase 0.0041 0.0422 0.0097
Trypanosoma cruzi p450 reductase, putative 0.0504 1 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0045 0.0514 0.0192
Onchocerca volvulus 0.0057 0.0758 1
Entamoeba histolytica type A flavoprotein, putative 0.0193 0.3561 1
Loa Loa (eye worm) TK protein kinase 0.0036 0.0328 0.0328
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0193 0.3561 0.3033
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.0514 0.0192
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0504 1 1
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0193 0.3561 0.3033
Echinococcus multilocularis tyrosine protein kinase Blk 0.0041 0.0422 0.0097
Entamoeba histolytica type A flavoprotein, putative 0.0193 0.3561 1
Trichomonas vaginalis sulfite reductase, putative 0.0504 1 1
Plasmodium vivax hypothetical protein, conserved 0.0193 0.3561 0.3033
Mycobacterium tuberculosis Probable monooxygenase 0.0057 0.0758 0.5
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0193 0.3561 0.3033
Giardia lamblia Nitric oxide synthase, inducible 0.0446 0.8815 1
Plasmodium vivax flavodoxin domain containing protein 0.0446 0.8815 0.8717
Loa Loa (eye worm) FAD binding domain-containing protein 0.0504 1 1
Loa Loa (eye worm) hypothetical protein 0.0504 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0504 1 1
Echinococcus granulosus tyrosine protein kinase Blk 0.0041 0.0422 0.0097
Plasmodium falciparum nitric oxide synthase, putative 0.0504 1 1
Loa Loa (eye worm) diaphorase 0.0057 0.0758 0.0758
Entamoeba histolytica type A flavoprotein, putative 0.0193 0.3561 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.0514 0.0192
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0504 1 1
Brugia malayi protein-tyrosine kinase 0.0041 0.0422 0.0422
Schistosoma mansoni cytochrome B5 0.0057 0.0758 0.0257
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0504 1 1
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0045 0.0514 0.0192
Echinococcus granulosus tyrosine protein kinase Lyn 0.0045 0.0514 0.0192
Brugia malayi FAD binding domain containing protein 0.0311 0.6011 0.6011
Echinococcus multilocularis cytochrome b5 reductase 4 0.0057 0.0758 0.0445
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0041 0.0422 0.0097
Giardia lamblia Hypothetical protein 0.0446 0.8815 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.0514 0.0192
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0504 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.0514 0.0192
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0057 0.0758 0.5
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0045 0.0514 0.0192
Loa Loa (eye worm) cytochrome b5 reductase 4 0.0057 0.0758 0.0758
Loa Loa (eye worm) SRC-1 0.0045 0.0514 0.0514
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0193 0.3561 0.3033
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0504 1 1
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.0057 0.0758 0.5
Treponema pallidum flavodoxin 0.0193 0.3561 1
Loa Loa (eye worm) TK protein kinase 0.0041 0.0422 0.0422
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.0514 0.0192
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0045 0.0514 0.0192
Brugia malayi diaphorase 0.0057 0.0758 0.0758
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0504 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0504 1 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.004 0.0396 0.007
Echinococcus multilocularis NADH cytochrome b5 reductase 3 0.0057 0.0758 0.0445
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0504 1 1
Echinococcus granulosus cytochrome b5 reductase 4 0.0057 0.0758 0.0445
Schistosoma mansoni NADPH flavin oxidoreductase 0.0254 0.4826 0.4546
Toxoplasma gondii flavodoxin domain-containing protein 0.025 0.4747 1
Echinococcus multilocularis tyrosine protein kinase Src42A 0.004 0.0396 0.007
Mycobacterium tuberculosis Probable oxidoreductase 0.0057 0.0758 0.5
Leishmania major hypothetical protein, conserved 0.0193 0.3561 0.3033
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0045 0.0514 0.0192
Loa Loa (eye worm) flavodoxin family protein 0.0193 0.3561 0.3561
Schistosoma mansoni cytochrome P450 reductase 0.0504 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0311 0.6011 0.5795

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.75 uM Inhibition of Src protein tryrosine kinase ChEMBL. 12941336
IC50 (binding) = 0.75 uM Inhibition of Src protein tryrosine kinase ChEMBL. 12941336

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.

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