Detailed information for compound 1772877

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 996.153 | Formula: C57H65N5O11
  • H donors: 3 H acceptors: 6 LogP: 6.27 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC1=C[C@@H]2CN(C1)/C(=C(\Cc1c([C@@](C2)(C(=O)OC)c2cc3c(cc2OC)N([C@@H]2[C@@]43CCN3[C@H]4[C@@]([C@H]([C@]2(O)C(=O)OC)OC(=O)C)(CC)C=CC3)C)[nH]c2c1cccc2)/C(=O)OC)/C(=O)NCc1ccccc1
  • InChi: 1S/C57H65N5O11/c1-9-34-25-36-29-56(52(66)71-7,46-38(37-19-14-15-20-42(37)59-46)26-39(48(65)70-6)45(62(31-34)32-36)47(64)58-30-35-17-12-11-13-18-35)41-27-40-43(28-44(41)69-5)60(4)50-55(40)22-24-61-23-16-21-54(10-2,49(55)61)51(73-33(3)63)57(50,68)53(67)72-8/h11-21,25,27-28,36,49-51,59,68H,9-10,22-24,26,29-32H2,1-8H3,(H,58,64)/b45-39+/t36-,49-,50+,51+,54+,55+,56-,57-/m0/s1
  • InChiKey: JYNSQZYXYMMRCR-KCAACJCTSA-N  

Network

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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
Schistosoma mansoni tyrosine kinase 0.0303 0.9872 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0188 0.3867 0.3917
Echinococcus granulosus SH2 domain containing adapter protein F 0.0188 0.3867 0.3917
Echinococcus granulosus tyrosine protein kinase Lyn 0.0303 0.9872 1
Schistosoma mansoni tyrosine kinase 0.0303 0.9872 1
Brugia malayi cytokine inducible SH2-containing protein 5 0.0188 0.3867 0.3917
Echinococcus multilocularis N chimaerin 0.0188 0.3867 0.3917
Loa Loa (eye worm) hypothetical protein 0.0188 0.3867 0.3917
Echinococcus multilocularis signal transduction protein lnk realted 0.0188 0.3867 0.3917
Toxoplasma gondii Tyrosine kinase-like (TKL) protein 0.0115 0 0.5
Plasmodium falciparum protein kinase, putative 0.0115 0 0.5
Loa Loa (eye worm) SH2 domain-containing protein 0.0188 0.3867 0.3917
Loa Loa (eye worm) hypothetical protein 0.0188 0.3867 0.3917
Loa Loa (eye worm) hypothetical protein 0.0188 0.3867 0.3917
Echinococcus multilocularis suppressor of cytokine signaling 6 0.0188 0.3867 0.3917
Plasmodium falciparum protein kinase, putative 0.0115 0 0.5
Echinococcus granulosus tensin 0.0188 0.3867 0.3917
Loa Loa (eye worm) hypothetical protein 0.0188 0.3867 0.3917
Echinococcus granulosus tyrosine protein kinase Src42A 0.0303 0.9872 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0303 0.9872 1
Loa Loa (eye worm) TK/FER protein kinase 0.0303 0.9872 1
Toxoplasma gondii protein kinase domain-containing protein 0.0115 0 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 1 1
Echinococcus multilocularis NCK adaptor protein 0.0188 0.3867 0.3917
Echinococcus multilocularis SH2 motif 0.0188 0.3867 0.3917
Schistosoma mansoni tyrosine-protein kinase zap-70 0.0188 0.3867 0.3917
Echinococcus granulosus hypothetical protein 0.0188 0.3867 0.3917
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0303 0.9872 1
Echinococcus granulosus phosphatidylinositol 3 kinase regulatory subunit 0.0188 0.3867 0.3917
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0115 0 0.5
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0188 0.3867 0.3917
Loa Loa (eye worm) RhoGAP domain-containing protein 0.0188 0.3867 0.3917
Brugia malayi SH2 domain containing protein 0.0303 0.9872 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0115 0 0.5
Entamoeba histolytica SH2 domain containing protein 0.0188 0.3867 0.3867
Echinococcus granulosus tyrosine protein kinase Fyn 0.0303 0.9872 1
Loa Loa (eye worm) hypothetical protein 0.0188 0.3867 0.3917
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0188 0.3867 0.3917
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0188 0.3867 0.3917
Brugia malayi SH2 domain containing protein 0.0188 0.3867 0.3917
Schistosoma mansoni shc transforming protein 0.0188 0.3867 0.3917
Plasmodium vivax tyrosine kinase-like protein, putative 0.0115 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0188 0.3867 0.3917
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0303 0.9872 1
Brugia malayi Protein kinase domain containing protein 0.0303 0.9872 1
Brugia malayi protein-tyrosine kinase 0.0303 0.9872 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0149 0.1813 0.5
Echinococcus multilocularis SH2 domain containing adapter protein F 0.0188 0.3867 0.3917
Echinococcus multilocularis SH2 domain containing protein 7 0.0188 0.3867 0.3917
Loa Loa (eye worm) hypothetical protein 0.0188 0.3867 0.3917
Trypanosoma brucei protein kinase, putative 0.0115 0 0.5
Onchocerca volvulus 0.0303 0.9872 1
Echinococcus granulosus SH2 motif 0.0188 0.3867 0.3917
Trypanosoma brucei Pseudokinase, putative 0.0115 0 0.5
Loa Loa (eye worm) SH2 domain-containing protein 0.0188 0.3867 0.3917
Loa Loa (eye worm) TK/ABL protein kinase 0.0303 0.9872 1
Schistosoma mansoni GTPase activating protein 0.0188 0.3867 0.3917
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0303 0.9872 0.9872
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0303 0.9872 1
Brugia malayi SH2 domain containing protein 0.0188 0.3867 0.3917
Echinococcus multilocularis tensin 0.0188 0.3867 0.3917
Echinococcus granulosus tyrosine kinase 0.0303 0.9872 1
Loa Loa (eye worm) TK/FER protein kinase 0.0303 0.9872 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 1 1
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0188 0.3867 0.3917
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.0188 0.3867 0.3917
Schistosoma mansoni tensin 0.0188 0.3867 0.3917
Loa Loa (eye worm) SH2 domain-containing protein 0.0188 0.3867 0.3917
Loa Loa (eye worm) TK/FER protein kinase 0.0303 0.9872 1
Brugia malayi Protein kinase domain containing protein 0.0303 0.9872 1
Onchocerca volvulus 0.0303 0.9872 1
Brugia malayi Protein kinase domain containing protein 0.0303 0.9872 1
Loa Loa (eye worm) hypothetical protein 0.0188 0.3867 0.3917
Echinococcus multilocularis tyrosine protein kinase Abl 0.0303 0.9872 1
Echinococcus granulosus N chimaerin 0.0188 0.3867 0.3917
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0188 0.3867 0.3917
Loa Loa (eye worm) TK/FER protein kinase 0.0303 0.9872 1
Brugia malayi Sex muscle abnormal protein 5 0.0188 0.3867 0.3917
Echinococcus granulosus tensin C1 domain containing phosphatase 0.0188 0.3867 0.3917
Echinococcus granulosus tyrosine protein kinase Fyn 0.0303 0.9872 1
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.0188 0.3867 0.3917
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0305 1 1
Brugia malayi SH2 domain containing protein 0.0188 0.3867 0.3917
Echinococcus multilocularis tensin 0.0188 0.3867 0.3917
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0303 0.9872 1
Brugia malayi SH2 domain containing protein 0.0188 0.3867 0.3917
Brugia malayi Variant SH3 domain containing protein 0.0188 0.3867 0.3917
Brugia malayi Tyrosine-protein kinase abl-1 0.0303 0.9872 1
Echinococcus granulosus SH2 motif 0.0188 0.3867 0.3917
Onchocerca volvulus 0.0303 0.9872 1
Onchocerca volvulus 0.0188 0.3867 0.3917
Loa Loa (eye worm) STAT protein 0.0188 0.3867 0.3917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 1 1
Schistosoma mansoni tyrosine kinase 0.0303 0.9872 1
Onchocerca volvulus 0.0303 0.9872 1
Echinococcus granulosus SHC transforming protein 3 0.0188 0.3867 0.3917
Loa Loa (eye worm) hypothetical protein 0.0188 0.3867 0.3917
Brugia malayi Variant SH3 domain containing protein 0.0188 0.3867 0.3917
Toxoplasma gondii Tyrosine kinase-like (TKL) protein 0.0115 0 0.5
Schistosoma mansoni tensin-related 0.0188 0.3867 0.3917
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0303 0.9872 1
Brugia malayi Variant SH3 domain containing protein 0.0188 0.3867 0.3917
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0303 0.9872 1
Toxoplasma gondii protein kinase 0.0115 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0303 0.9872 1
Schistosoma mansoni signal transduction protein lnk-related 0.0188 0.3867 0.3917
Loa Loa (eye worm) TK/FER protein kinase 0.0303 0.9872 1
Plasmodium falciparum protein kinase, putative 0.0115 0 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0188 0.3867 0.3917
Echinococcus multilocularis SHC transforming protein 3 0.0188 0.3867 0.3917
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0303 0.9872 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0305 1 1
Brugia malayi SRC-1 0.0303 0.9872 1
Trypanosoma cruzi protein kinase, putative 0.0115 0 0.5
Echinococcus granulosus suppressor of cytokine signaling 6 0.0188 0.3867 0.3917
Schistosoma mansoni tensin 0.0188 0.3867 0.3917
Loa Loa (eye worm) SRC-1 0.0303 0.9872 1
Brugia malayi SH2 domain containing protein 0.0188 0.3867 0.3917
Onchocerca volvulus 0.0188 0.3867 0.3917
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0188 0.3867 0.3917
Onchocerca volvulus 0.0188 0.3867 0.3917
Loa Loa (eye worm) hypothetical protein 0.0303 0.9872 1
Entamoeba histolytica protein kinase, putative 0.0188 0.3867 0.3867
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0188 0.3867 0.3867
Brugia malayi Tensin 0.0188 0.3867 0.3917
Schistosoma mansoni tensin 0.0188 0.3867 0.3917
Trypanosoma brucei Flagellum attachment zone protein 20 0.0115 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0188 0.3867 0.3917
Echinococcus multilocularis tyrosine kinase 0.0303 0.9872 1
Echinococcus multilocularis suppressor of cytokine signaling 7 0.0188 0.3867 0.3917
Schistosoma mansoni suppressor of cytokine signaling 0.0188 0.3867 0.3917
Onchocerca volvulus Suppressor of cytokine signaling 7 homolog 0.0188 0.3867 0.3917
Plasmodium falciparum tyrosine kinase-like protein 0.0115 0 0.5
Echinococcus granulosus SH2 domain containing protein 7 0.0188 0.3867 0.3917
Echinococcus multilocularis phosphatidylinositol 3 kinase regulatory subunit 0.0188 0.3867 0.3917
Brugia malayi hypothetical protein 0.0188 0.3867 0.3917
Schistosoma mansoni tyrosine kinase 0.0303 0.9872 1
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0303 0.9872 1
Loa Loa (eye worm) hypothetical protein 0.0188 0.3867 0.3917
Brugia malayi SH2 domain containing protein 0.0188 0.3867 0.3917
Leishmania major protein kinase, putative 0.0115 0 0.5
Echinococcus granulosus tyrosine protein kinase ABL1 0.0303 0.9872 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0188 0.3867 0.3917
Onchocerca volvulus 0.0303 0.9872 1
Brugia malayi Variant SH3 domain containing protein 0.0188 0.3867 0.3917
Loa Loa (eye worm) hypothetical protein 0.0188 0.3867 0.3917
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0303 0.9872 1
Schistosoma mansoni vav2 0.0188 0.3867 0.3917
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0303 0.9872 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0303 0.9872 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0188 0.3867 0.3917
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0303 0.9872 1
Loa Loa (eye worm) hypothetical protein 0.0188 0.3867 0.3917
Schistosoma mansoni hypothetical protein 0.0188 0.3867 0.3917
Echinococcus multilocularis tyrosine protein kinase Blk 0.0303 0.9872 1
Plasmodium vivax tyrosine kinase-like protein, putative 0.0115 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0303 0.9872 1
Onchocerca volvulus 0.0188 0.3867 0.3917
Echinococcus granulosus tyrosine protein kinase Blk 0.0303 0.9872 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0303 0.9872 1
Toxoplasma gondii calcium dependent protein kinase CDPK8 0.0115 0 0.5
Onchocerca volvulus 0.0303 0.9872 1
Brugia malayi Protein kinase domain containing protein 0.0303 0.9872 1
Onchocerca volvulus Suppressor of cytokine signaling at 36E homolog 0.0188 0.3867 0.3917
Loa Loa (eye worm) hypothetical protein 0.0188 0.3867 0.3917
Trypanosoma cruzi protein kinase, putative 0.0115 0 0.5
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0303 0.9872 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 1 1
Plasmodium falciparum tyrosine kinase-like protein 0.0115 0 0.5
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0303 0.9872 1
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0188 0.3867 0.3917
Schistosoma mansoni tyrosine kinase 0.0303 0.9872 1
Loa Loa (eye worm) hypothetical protein 0.0188 0.3867 0.3917
Schistosoma mansoni suppressor of cytokine signaling 0.0188 0.3867 0.3917
Schistosoma mansoni tensin-related 0.0188 0.3867 0.3917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 1 1
Echinococcus multilocularis suppressor of cytokine signaling 7 0.0188 0.3867 0.3917
Echinococcus multilocularis SH2 motif 0.0188 0.3867 0.3917
Schistosoma mansoni SH2A 0.0188 0.3867 0.3917
Echinococcus granulosus signal transduction protein lnk realted 0.0188 0.3867 0.3917
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0303 0.9872 1
Toxoplasma gondii STE kinase 0.0115 0 0.5
Echinococcus multilocularis c src tyrosine kinase 0.0303 0.9872 1
Brugia malayi SH2 domain containing protein 0.0188 0.3867 0.3917
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0149 0.1813 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0303 0.9872 1
Echinococcus multilocularis SH2 motif 0.0188 0.3867 0.3917
Leishmania major hypothetical protein, conserved 0.0115 0 0.5
Echinococcus granulosus tyrosine kinase 0.0303 0.9872 1
Trypanosoma brucei AGC/RSK family serine/threonine kinase, putative 0.0115 0 0.5
Plasmodium vivax protein kinase, putative 0.0115 0 0.5
Schistosoma mansoni nck2/grb4 0.0188 0.3867 0.3917
Schistosoma mansoni hypothetical protein 0.0188 0.3867 0.3917
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0188 0.3867 0.3917
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0303 0.9872 1
Schistosoma mansoni adapter molecule crk 0.0188 0.3867 0.3917
Echinococcus multilocularis 0.0188 0.3867 0.3917
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0188 0.3867 0.3917
Loa Loa (eye worm) TK/FER protein kinase 0.0303 0.9872 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.0303 0.9872 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 1 1
Brugia malayi SH2 domain containing protein 0.0303 0.9872 1
Echinococcus granulosus growth factor receptor bound protein 2 0.0188 0.3867 0.3917
Leishmania major protein kinase, putative 0.0115 0 0.5
Brugia malayi hypothetical protein 0.0303 0.9872 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0303 0.9872 1
Echinococcus granulosus c src tyrosine kinase 0.0303 0.9872 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 1 1
Schistosoma mansoni tyrosine kinase 0.0303 0.9872 1
Brugia malayi Protein kinase domain containing protein 0.0303 0.9872 1
Brugia malayi RhoGAP domain containing protein 0.0188 0.3867 0.3917
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0188 0.3867 0.3917
Onchocerca volvulus 0.0188 0.3867 0.3917
Loa Loa (eye worm) TK protein kinase 0.0303 0.9872 1
Echinococcus granulosus expressed conserved protein 0.0188 0.3867 0.3917
Echinococcus granulosus suppressor of cytokine signaling 7 0.0188 0.3867 0.3917
Trypanosoma brucei STE/STE11 serine/threonine-protein kinase, putative 0.0115 0 0.5
Treponema pallidum fructose-bisphosphate aldolase 0.0305 1 0.5
Echinococcus multilocularis tyrosine protein kinase shark 0.0303 0.9872 1
Echinococcus multilocularis growth factor receptor bound protein 2 0.0188 0.3867 0.3917
Onchocerca volvulus 0.0188 0.3867 0.3917
Loa Loa (eye worm) TK/FER protein kinase 0.0303 0.9872 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.0188 0.3867 0.3917
Brugia malayi STAT protein, DNA binding domain containing protein 0.0188 0.3867 0.3917
Schistosoma mansoni growth factor receptor-bound protein 0.0188 0.3867 0.3917
Echinococcus granulosus NCK adaptor protein 0.0188 0.3867 0.3917
Schistosoma mansoni growth factor receptor-bound protein 0.0188 0.3867 0.3917
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0303 0.9872 1
Echinococcus granulosus tyrosine protein kinase shark 0.0303 0.9872 1
Echinococcus multilocularis tyrosine protein kinase Srms 0.0303 0.9872 1
Loa Loa (eye worm) cytokine inducible SH2-containing protein 5 0.0188 0.3867 0.3917
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0149 0.1813 0.5
Echinococcus granulosus tyrosine protein kinase Srms 0.0303 0.9872 1
Brugia malayi tRNA modification GTPase TrmE family protein 0.0188 0.3867 0.3917

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 40 nM Cytotoxicity against HUVEC after 72 hrs by resazurin assay ChEMBL. 23822556

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23822556

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.

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