Detailed information for compound 19013

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 719.634 | Formula: C34H34N5O11P
  • H donors: 6 H acceptors: 9 LogP: 0.67 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC1=NN(C(=O)C1)c1ccc(cc1)C(=O)NCCCNC(=O)C(NC(=O)Cc1cc(=O)oc2c1ccc(c2)O)Cc1ccc(cc1)OP(=O)(O)O
  • InChi: 1S/C34H34N5O11P/c1-20-15-31(42)39(38-20)24-7-5-22(6-8-24)33(44)35-13-2-14-36-34(45)28(16-21-3-10-26(11-4-21)50-51(46,47)48)37-30(41)17-23-18-32(43)49-29-19-25(40)9-12-27(23)29/h3-12,18-19,28,40H,2,13-17H2,1H3,(H,35,44)(H,36,45)(H,37,41)(H2,46,47,48)
  • InChiKey: VICLOKRHVIVFIO-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 LCK proto-oncogene, Src family tyrosine kinase Starlite/ChEMBL References

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 0.0156 1 1
Brugia malayi Guanylate kinase family protein 0.0007 0.0092 0.0092
Brugia malayi FAD binding domain containing protein 0.0156 1 1
Echinococcus granulosus methionine synthase reductase 0.0097 0.6027 0.6027
Echinococcus multilocularis c src tyrosine kinase 0.001 0.0294 0.0294
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0018 0.0794 0.5
Echinococcus multilocularis methionine synthase reductase 0.0097 0.6027 0.6027
Echinococcus granulosus tyrosine protein kinase Btk29A 0.001 0.0294 0.0294
Echinococcus multilocularis cytochrome b5 reductase 4 0.0018 0.0794 0.0794
Schistosoma mansoni tyrosine kinase 0.001 0.0294 0.0294
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0156 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0156 1 1
Brugia malayi FAD binding domain containing protein 0.0097 0.6027 0.6027
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0156 1 1
Leishmania major p450 reductase, putative 0.0156 1 1
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.006 0.3586 0.3033
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.006 0.3586 0.3033
Loa Loa (eye worm) hypothetical protein 0.0009 0.021 0.021
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.001 0.0294 0.0294
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.0294 0.0294
Schistosoma mansoni tyrosine kinase 0.001 0.0294 0.0294
Loa Loa (eye worm) guanylate kinase 0.0007 0.0092 0.0092
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.0294 0.0294
Entamoeba histolytica type A flavoprotein, putative 0.006 0.3586 1
Plasmodium vivax hypothetical protein, conserved 0.006 0.3586 0.3033
Brugia malayi diaphorase 0.0018 0.0794 0.0794
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.006 0.3586 0.3033
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.006 0.3586 0.3033
Schistosoma mansoni growth factor receptor-bound protein 0.0009 0.021 0.021
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.0294 0.0294
Brugia malayi flavodoxin family protein 0.006 0.3586 0.3586
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0156 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0156 1 1
Loa Loa (eye worm) cytochrome b5 reductase 4 0.0018 0.0794 0.0794
Mycobacterium tuberculosis Possible oxygenase 0.0018 0.0794 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0156 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0156 1 1
Entamoeba histolytica type A flavoprotein, putative 0.006 0.3586 1
Loa Loa (eye worm) SRC-1 0.001 0.0294 0.0294
Mycobacterium tuberculosis Probable monooxygenase 0.0018 0.0794 0.5
Schistosoma mansoni adapter molecule crk 0.0009 0.021 0.021
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0009 0.021 0.021
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.001 0.0294 0.0294
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.0294 0.0294
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.001 0.0294 0.0294
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0156 1 1
Echinococcus granulosus NADH cytochrome b5 reductase 3 0.0018 0.0794 0.0794
Onchocerca volvulus 0.0018 0.0794 1
Brugia malayi Variant SH3 domain containing protein 0.0009 0.021 0.021
Brugia malayi Sex muscle abnormal protein 5 0.0009 0.021 0.021
Trichomonas vaginalis sulfite reductase, putative 0.0156 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0139 0.8819 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0097 0.6027 0.6027
Echinococcus multilocularis tyrosine protein kinase Abl 0.001 0.0294 0.0294
Loa Loa (eye worm) FAD binding domain-containing protein 0.0156 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0156 1 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0139 0.8819 0.8159
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0009 0.021 0.021
Plasmodium falciparum nitric oxide synthase, putative 0.0156 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0156 1 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0009 0.021 0.021
Echinococcus multilocularis tyrosine protein kinase Fgr 0.001 0.0294 0.0294
Echinococcus multilocularis growth factor receptor bound protein 2 0.0009 0.021 0.021
Brugia malayi Cytochrome b5-like Heme/Steroid binding domain containing protein 0.0018 0.0794 0.0794
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0156 1 1
Brugia malayi SRC-1 0.001 0.0294 0.0294
Entamoeba histolytica type A flavoprotein, putative 0.006 0.3586 1
Entamoeba histolytica type A flavoprotein, putative 0.006 0.3586 1
Brugia malayi Peripheral plasma membrane protein CASK 0.0007 0.0092 0.0092
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0097 0.6027 0.6027
Echinococcus granulosus cytochrome b5 reductase 4 0.0018 0.0794 0.0794
Brugia malayi Tyrosine-protein kinase abl-1 0.001 0.0294 0.0294
Loa Loa (eye worm) flavodoxin family protein 0.006 0.3586 0.3586
Echinococcus multilocularis tyrosine protein kinase Src64B 0.001 0.0294 0.0294
Echinococcus granulosus tyrosine protein kinase Src42A 0.001 0.0294 0.0294
Entamoeba histolytica type A flavoprotein, putative 0.006 0.3586 1
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.0018 0.0794 0.5
Brugia malayi Variant SH3 domain containing protein 0.0009 0.021 0.021
Echinococcus granulosus tyrosine protein kinase Lyn 0.001 0.0294 0.0294
Schistosoma mansoni NADPH flavin oxidoreductase 0.0079 0.4846 0.4846
Chlamydia trachomatis sulfite reductase 0.0097 0.6027 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0156 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0156 1 1
Echinococcus multilocularis NCK adaptor protein 0.0009 0.021 0.021
Leishmania major hypothetical protein, conserved 0.006 0.3586 0.3033
Echinococcus multilocularis NADH cytochrome b5 reductase 3 0.0018 0.0794 0.0794
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0156 1 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.001 0.0294 0.0294
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.001 0.0294 0.0294
Echinococcus granulosus NCK adaptor protein 0.0009 0.021 0.021
Trypanosoma cruzi p450 reductase, putative 0.0156 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0078 0.4767 1
Echinococcus granulosus growth factor receptor bound protein 2 0.0009 0.021 0.021
Loa Loa (eye worm) diaphorase 0.0018 0.0794 0.0794
Schistosoma mansoni cytochrome B5 0.0018 0.0794 0.0794
Mycobacterium tuberculosis Probable oxidoreductase 0.0018 0.0794 0.5
Schistosoma mansoni tyrosine kinase 0.001 0.0294 0.0294
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.0294 0.0294
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.001 0.0294 0.0294
Schistosoma mansoni growth factor receptor-bound protein 0.0009 0.021 0.021
Echinococcus granulosus tyrosine protein kinase Src64B 0.001 0.0294 0.0294
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0156 1 1
Onchocerca volvulus 0.0007 0.0092 0.116
Treponema pallidum flavodoxin 0.006 0.3586 1
Giardia lamblia Hypothetical protein 0.0139 0.8819 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.0294 0.0294
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.001 0.0294 0.0294
Plasmodium vivax flavodoxin domain containing protein 0.0139 0.8819 0.8717
Schistosoma mansoni nck2/grb4 0.0009 0.021 0.021
Echinococcus granulosus cytochrome b5 reductase 4 0.0018 0.0794 0.0794
Toxoplasma gondii flavodoxin domain-containing protein 0.0078 0.4767 1
Leishmania major cytochrome P450 reductase, putative 0.0139 0.8819 0.8717
Echinococcus multilocularis tyrosine protein kinase Src42A 0.001 0.0294 0.0294
Schistosoma mansoni diflavin oxidoreductase 0.0078 0.4767 0.4767
Schistosoma mansoni tyrosine kinase 0.001 0.0294 0.0294
Schistosoma mansoni NADH-cytochrome B5 reductase 0.0018 0.0794 0.0794
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.006 0.3586 0.3033
Echinococcus granulosus c src tyrosine kinase 0.001 0.0294 0.0294
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.006 0.3586 0.3033

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.4 uM Inhibition of p56 Lck SH2-domain in ELISA ChEMBL. 10737750
IC50 (binding) = 1.4 uM Inhibition of p56 Lck SH2-domain in ELISA ChEMBL. 10737750
Kd (binding) = 2.9 uM Binding affinity for p56 Lck tyrosine kinase SH2 domain and Ac-pTyr-Glu-Glu-Ile-amide. ChEMBL. 10737750
Kd (binding) = 2.9 uM Binding affinity for p56 Lck tyrosine kinase SH2 domain and Ac-pTyr-Glu-Glu-Ile-amide. ChEMBL. 10737750

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.

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