Detailed information for compound 1622476

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 890.999 | Formula: C45H56FN6O8PS
  • H donors: 4 H acceptors: 7 LogP: 7.1 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)nc(cc2O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OC1CCCC1)C(=O)N[C@@]1(C[C@H]1C=C)P(=O)(Cc1ccc(cc1)F)O)c1csc(n1)NC(C)C
  • InChi: 1S/C45H56FN6O8PS/c1-8-28-22-45(28,61(56,57)24-27-13-15-29(46)16-14-27)51-40(53)37-20-32(23-52(37)41(54)39(44(4,5)6)50-43(55)60-30-11-9-10-12-30)59-38-21-35(36-25-62-42(49-36)47-26(2)3)48-34-19-31(58-7)17-18-33(34)38/h8,13-19,21,25-26,28,30,32,37,39H,1,9-12,20,22-24H2,2-7H3,(H,47,49)(H,50,55)(H,51,53)(H,56,57)/t28-,32-,37+,39-,45+/m1/s1
  • InChiKey: QETNAAJHUPZZQB-FEAUTSJBSA-N  


Substructure search Similarity search

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
Echinococcus multilocularis SH2 domain containing protein 7 0.0338 0.4885 0.4885
Brugia malayi SH2 domain containing protein 0.0511 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0511 1 1
Echinococcus granulosus N chimaerin 0.0338 0.4885 0.4885
Schistosoma mansoni tyrosine kinase 0.0511 1 1
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0187 0.0406 0.0406
Schistosoma mansoni SH2A 0.0338 0.4885 0.4885
Loa Loa (eye worm) TK/FER protein kinase 0.0511 1 1
Brugia malayi SH2 domain containing protein 0.0338 0.4885 0.4885
Echinococcus multilocularis tyrosine protein kinase Abl 0.0511 1 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.0511 1 1
Schistosoma mansoni signal transduction protein lnk-related 0.0338 0.4885 0.4885
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0338 0.4885 0.4885
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0338 0.4885 0.4885
Schistosoma mansoni suppressor of cytokine signaling 0.0338 0.4885 0.4885
Loa Loa (eye worm) TK/FER protein kinase 0.0511 1 1
Schistosoma mansoni tensin-related 0.0338 0.4885 0.4885
Loa Loa (eye worm) hypothetical protein 0.0338 0.4885 0.4885
Echinococcus multilocularis c src tyrosine kinase 0.0511 1 1
Toxoplasma gondii protein kinase domain-containing protein 0.0173 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0338 0.4885 0.4885
Trypanosoma brucei Pseudokinase, putative 0.0173 0 0.5
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0338 0.4885 0.4885
Echinococcus granulosus SH2 domain containing adapter protein F 0.0338 0.4885 0.4885
Loa Loa (eye worm) hypothetical protein 0.0511 1 1
Loa Loa (eye worm) hypothetical protein 0.0338 0.4885 0.4885
Brugia malayi Protein kinase domain containing protein 0.0511 1 1
Loa Loa (eye worm) cytokine inducible SH2-containing protein 5 0.0338 0.4885 0.4885
Schistosoma mansoni tensin 0.0338 0.4885 0.4885
Loa Loa (eye worm) hypothetical protein 0.0338 0.4885 0.4885
Loa Loa (eye worm) TK/FER protein kinase 0.0511 1 1
Schistosoma mansoni growth factor receptor-bound protein 0.0338 0.4885 0.4885
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0511 1 1
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0511 1 1
Schistosoma mansoni nck2/grb4 0.0338 0.4885 0.4885
Echinococcus granulosus tyrosine protein kinase Fyn 0.0511 1 1
Brugia malayi cytokine inducible SH2-containing protein 5 0.0338 0.4885 0.4885
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0338 0.4885 0.4885
Loa Loa (eye worm) hypothetical protein 0.0338 0.4885 0.4885
Brugia malayi STAT protein, DNA binding domain containing protein 0.0338 0.4885 0.4885
Onchocerca volvulus 0.0511 1 1
Echinococcus multilocularis N chimaerin 0.0338 0.4885 0.4885
Brugia malayi SRC-1 0.0511 1 1
Loa Loa (eye worm) hypothetical protein 0.0338 0.4885 0.4885
Echinococcus multilocularis SH2 motif 0.0338 0.4885 0.4885
Entamoeba histolytica hypothetical protein 0.0181 0.024 0.024
Loa Loa (eye worm) hypothetical protein 0.0338 0.4885 0.4885
Loa Loa (eye worm) hypothetical protein 0.0338 0.4885 0.4885
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0338 0.4885 0.4885
Brugia malayi Protein kinase domain containing protein 0.0511 1 1
Echinococcus granulosus phosphatidylinositol 3 kinase regulatory subunit 0.0338 0.4885 0.4885
Echinococcus multilocularis tyrosine protein kinase Blk 0.0511 1 1
Onchocerca volvulus 0.0511 1 1
Echinococcus multilocularis tensin 0.0338 0.4885 0.4885
Echinococcus granulosus SH2 motif 0.0338 0.4885 0.4885
Echinococcus granulosus suppressor of cytokine signaling 7 0.0338 0.4885 0.4885
Loa Loa (eye worm) RhoGAP domain-containing protein 0.0338 0.4885 0.4885
Echinococcus granulosus suppressor of cytokine signaling 6 0.0338 0.4885 0.4885
Echinococcus granulosus growth factor receptor bound protein 2 0.0338 0.4885 0.4885
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0511 1 1
Leishmania major hypothetical protein, conserved 0.0173 0 0.5
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0511 1 1
Brugia malayi SH2 domain containing protein 0.0511 1 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0173 0 0.5
Echinococcus multilocularis growth factor receptor bound protein 2 0.0338 0.4885 0.4885
Schistosoma mansoni tyrosine kinase 0.0511 1 1
Brugia malayi SH2 domain containing protein 0.0338 0.4885 0.4885
Echinococcus granulosus tyrosine protein kinase Lyn 0.0511 1 1
Echinococcus granulosus tensin C1 domain containing phosphatase 0.0338 0.4885 0.4885
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.0233 0.1763 0.1763
Loa Loa (eye worm) SH2 domain-containing protein 0.0338 0.4885 0.4885
Schistosoma mansoni tensin 0.0338 0.4885 0.4885
Echinococcus granulosus signal transduction protein lnk realted 0.0338 0.4885 0.4885
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0511 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0511 1 1
Onchocerca volvulus 0.0338 0.4885 0.4885
Brugia malayi tRNA modification GTPase TrmE family protein 0.0338 0.4885 0.4885
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0338 0.4885 0.4885
Giardia lamblia Rab geranylgeranyltransferase 0.0187 0.0406 1
Schistosoma mansoni hypothetical protein 0.0338 0.4885 0.4885
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0187 0.0406 0.0406
Onchocerca volvulus Suppressor of cytokine signaling at 36E homolog 0.0338 0.4885 0.4885
Echinococcus granulosus tyrosine protein kinase Src42A 0.0338 0.4885 0.4885
Schistosoma mansoni tensin-related 0.0338 0.4885 0.4885
Brugia malayi SH2 domain containing protein 0.0338 0.4885 0.4885
Entamoeba histolytica protein kinase, putative 0.0338 0.4885 0.4885
Loa Loa (eye worm) TK/FER protein kinase 0.0511 1 1
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0187 0.0406 0.0406
Loa Loa (eye worm) TK/FER protein kinase 0.0511 1 1
Echinococcus multilocularis tensin 0.0338 0.4885 0.4885
Echinococcus multilocularis 0.0338 0.4885 0.4885
Onchocerca volvulus 0.0338 0.4885 0.4885
Schistosoma mansoni tyrosine kinase 0.0511 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0511 1 1
Entamoeba histolytica hypothetical protein 0.0181 0.024 0.024
Echinococcus granulosus hypothetical protein 0.0338 0.4885 0.4885
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0338 0.4885 0.4885
Echinococcus granulosus tyrosine protein kinase Srms 0.0511 1 1
Brugia malayi Sex muscle abnormal protein 5 0.0338 0.4885 0.4885
Brugia malayi SH2 domain containing protein 0.0338 0.4885 0.4885
Echinococcus granulosus expressed conserved protein 0.0338 0.4885 0.4885
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0187 0.0406 0.2304
Schistosoma mansoni tyrosine kinase 0.0511 1 1
Echinococcus multilocularis suppressor of cytokine signaling 7 0.0338 0.4885 0.4885
Brugia malayi Protein kinase domain containing protein 0.0511 1 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0511 1 1
Brugia malayi SH2 domain containing protein 0.0338 0.4885 0.4885
Loa Loa (eye worm) hypothetical protein 0.0338 0.4885 0.4885
Brugia malayi SH2 domain containing protein 0.0338 0.4885 0.4885
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0338 0.4885 0.4885
Loa Loa (eye worm) TK protein kinase 0.0511 1 1
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0187 0.0406 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.0511 1 1
Onchocerca volvulus 0.0338 0.4885 0.4885
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0511 1 1
Schistosoma mansoni adapter molecule crk 0.0338 0.4885 0.4885
Schistosoma mansoni vav2 0.0338 0.4885 0.4885
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0511 1 1
Loa Loa (eye worm) hypothetical protein 0.0338 0.4885 0.4885
Brugia malayi RhoGAP domain containing protein 0.0338 0.4885 0.4885
Echinococcus multilocularis tyrosine protein kinase Srms 0.0511 1 1
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0338 0.4885 0.4885
Onchocerca volvulus 0.0338 0.4885 0.4885
Loa Loa (eye worm) SH2 domain-containing protein 0.0338 0.4885 0.4885
Entamoeba histolytica hypothetical protein 0.0181 0.024 0.024
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0187 0.0406 1
Entamoeba histolytica protein kinase, putative 0.0181 0.024 0.024
Loa Loa (eye worm) SRC-1 0.0511 1 1
Echinococcus multilocularis SHC transforming protein 3 0.0338 0.4885 0.4885
Loa Loa (eye worm) hypothetical protein 0.0338 0.4885 0.4885
Onchocerca volvulus Suppressor of cytokine signaling 7 homolog 0.0338 0.4885 0.4885
Echinococcus multilocularis tyrosine protein kinase shark 0.0511 1 1
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0233 0.1763 0.1763
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0173 0 0.5
Echinococcus multilocularis SH2 motif 0.0338 0.4885 0.4885
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0187 0.0406 0.2304
Loa Loa (eye worm) hypothetical protein 0.0338 0.4885 0.4885
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0511 1 1
Trypanosoma brucei STE/STE11 serine/threonine-protein kinase, putative 0.0173 0 0.5
Schistosoma mansoni GTPase activating protein 0.0338 0.4885 0.4885
Toxoplasma gondii calcium dependent protein kinase CDPK8 0.0173 0 0.5
Leishmania major protein kinase, putative 0.0173 0 0.5
Toxoplasma gondii Tyrosine kinase-like (TKL) protein 0.0173 0 0.5
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0511 1 1
Echinococcus granulosus SH2 motif 0.0338 0.4885 0.4885
Trypanosoma brucei Flagellum attachment zone protein 20 0.0173 0 0.5
Brugia malayi hypothetical protein 0.0338 0.4885 0.4885
Onchocerca volvulus 0.0511 1 1
Schistosoma mansoni suppressor of cytokine signaling 0.0338 0.4885 0.4885
Echinococcus multilocularis signal transduction protein lnk realted 0.0338 0.4885 0.4885
Echinococcus granulosus tyrosine protein kinase Blk 0.0511 1 1
Echinococcus multilocularis suppressor of cytokine signaling 6 0.0338 0.4885 0.4885
Onchocerca volvulus 0.0338 0.4885 0.4885
Schistosoma mansoni shc transforming protein 0.0338 0.4885 0.4885
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0233 0.1763 0.1763
Echinococcus granulosus tyrosine protein kinase ABL1 0.0511 1 1
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0187 0.0406 0.0406
Loa Loa (eye worm) TK/FER protein kinase 0.0511 1 1
Echinococcus granulosus tensin 0.0338 0.4885 0.4885
Brugia malayi Variant SH3 domain containing protein 0.0338 0.4885 0.4885
Echinococcus multilocularis SH2 domain containing adapter protein F 0.0338 0.4885 0.4885
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0511 1 1
Trypanosoma brucei AGC/RSK family serine/threonine kinase, putative 0.0173 0 0.5
Onchocerca volvulus 0.0511 1 1
Trypanosoma cruzi protein kinase, putative 0.0173 0 0.5
Echinococcus granulosus tyrosine kinase 0.0511 1 1
Loa Loa (eye worm) hypothetical protein 0.0338 0.4885 0.4885
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0338 0.4885 0.4885
Echinococcus granulosus c src tyrosine kinase 0.0511 1 1
Toxoplasma gondii protein kinase 0.0173 0 0.5
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0338 0.4885 0.4885
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0187 0.0406 0.0406
Echinococcus multilocularis SH2 motif 0.0338 0.4885 0.4885
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0338 0.4885 0.4885
Echinococcus granulosus tyrosine protein kinase Fyn 0.0511 1 1
Echinococcus granulosus SH2 domain containing protein 7 0.0338 0.4885 0.4885
Echinococcus granulosus SHC transforming protein 3 0.0338 0.4885 0.4885
Brugia malayi SH2 domain containing protein 0.0338 0.4885 0.4885
Onchocerca volvulus 0.0511 1 1
Schistosoma mansoni tyrosine kinase 0.0511 1 1
Toxoplasma gondii Tyrosine kinase-like (TKL) protein 0.0173 0 0.5
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.0233 0.1763 0.1763
Schistosoma mansoni hypothetical protein 0.0338 0.4885 0.4885
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0338 0.4885 0.4885
Schistosoma mansoni growth factor receptor-bound protein 0.0338 0.4885 0.4885
Brugia malayi Variant SH3 domain containing protein 0.0338 0.4885 0.4885
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0511 1 1
Trypanosoma brucei protein kinase, putative 0.0173 0 0.5
Onchocerca volvulus 0.0338 0.4885 0.4885
Entamoeba histolytica SH2 domain containing protein 0.0338 0.4885 0.4885
Brugia malayi Protein kinase domain containing protein 0.0511 1 1
Brugia malayi Variant SH3 domain containing protein 0.0338 0.4885 0.4885
Toxoplasma gondii STE kinase 0.0173 0 0.5
Schistosoma mansoni tensin 0.0338 0.4885 0.4885
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0338 0.4885 0.4885
Echinococcus granulosus tyrosine protein kinase shark 0.0511 1 1
Brugia malayi protein-tyrosine kinase 0.0511 1 1
Brugia malayi Variant SH3 domain containing protein 0.0338 0.4885 0.4885
Brugia malayi Tyrosine-protein kinase abl-1 0.0511 1 1
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0233 0.1763 0.1763
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.0338 0.4885 0.4885
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0511 1 1
Loa Loa (eye worm) hypothetical protein 0.0338 0.4885 0.4885
Schistosoma mansoni tyrosine-protein kinase zap-70 0.0338 0.4885 0.4885
Loa Loa (eye worm) STAT protein 0.0338 0.4885 0.4885
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0511 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0511 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0511 1 1
Entamoeba histolytica leucine-rich repeat domain-containing protein 0.0181 0.024 0.024
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0338 0.4885 0.4885
Echinococcus multilocularis tyrosine kinase 0.0511 1 1
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0511 1 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0511 1 1
Echinococcus granulosus NCK adaptor protein 0.0338 0.4885 0.4885
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0511 1 1
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0233 0.1763 0.1763
Brugia malayi hypothetical protein 0.0511 1 1
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0187 0.0406 0.0406
Brugia malayi Tensin 0.0338 0.4885 0.4885
Echinococcus multilocularis NCK adaptor protein 0.0338 0.4885 0.4885
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.0233 0.1763 0.1763
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0511 1 1
Schistosoma mansoni tyrosine kinase 0.0511 1 1
Echinococcus multilocularis suppressor of cytokine signaling 7 0.0338 0.4885 0.4885
Loa Loa (eye worm) SH2 domain-containing protein 0.0338 0.4885 0.4885
Loa Loa (eye worm) hypothetical protein 0.0338 0.4885 0.4885
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.0338 0.4885 0.4885
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0187 0.0406 0.2304
Loa Loa (eye worm) TK/ABL protein kinase 0.0511 1 1
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0511 1 1
Onchocerca volvulus 0.0511 1 1
Echinococcus multilocularis phosphatidylinositol 3 kinase regulatory subunit 0.0338 0.4885 0.4885
Loa Loa (eye worm) hypothetical protein 0.0187 0.0406 0.0406
Trypanosoma cruzi protein kinase, putative 0.0173 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0511 1 1
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0233 0.1763 1
Echinococcus granulosus tyrosine kinase 0.0511 1 1
Leishmania major protein kinase, putative 0.0173 0 0.5

Activities

Activity type Activity value Assay description Source Reference
permeability (ADMET) = 0.84 ucm/s Permeability from apical to basolateral side in human Caco2 cells ChEMBL. 22244938
permeability (ADMET) = 4.38 ucm/s Permeability from basolateral to apical side in human Caco2 cells ChEMBL. 22244938

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

No literature references available for this target.

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