Detailed information for compound 1138387

Basic information

Technical information
  • TDR Targets ID: 1138387
  • Name: N-[3-[4-(2-amino-1-hydroxyethyl)-2,6-dibromop henoxy]propyl]-1-cyanoformamide
  • MW: 421.085 | Formula: C13H15Br2N3O3
  • H donors: 3 H acceptors: 3 LogP: 1.31 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCC(c1cc(Br)c(c(c1)Br)OCCCNC(=O)C#N)O
  • InChi: 1S/C13H15Br2N3O3/c14-9-4-8(11(19)6-16)5-10(15)13(9)21-3-1-2-18-12(20)7-17/h4-5,11,19H,1-3,6,16H2,(H,18,20)
  • InChiKey: BKBCHPBOYFBMRI-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N-[3-[4-(2-amino-1-hydroxy-ethyl)-2,6-dibromo-phenoxy]propyl]-1-cyano-formamide
  • N-[3-[4-(2-amino-1-hydroxy-ethyl)-2,6-dibromo-phenoxy]propyl]-1-cyano-methanamide

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
Toxoplasma gondii exonuclease III APE 0.0021 0.1093 0.0787
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0023 0.1335 0.123
Trypanosoma brucei DNA polymerase IV, putative 0.0079 0.7245 0.7049
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0528 0.0528
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0528 0.0528
Trypanosoma cruzi DNA polymerase kappa, putative 0.0079 0.7245 0.7049
Brugia malayi polk-prov protein 0.0042 0.3373 0.3373
Trypanosoma cruzi DNA polymerase kappa, putative 0.0079 0.7245 0.7049
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0053 0.4535 0.4535
Entamoeba histolytica Flap nuclease, putative 0.0029 0.1929 0.4253
Trypanosoma brucei DNA polymerase kappa, putative 0.006 0.5208 0.4867
Trypanosoma cruzi DNA polymerase kappa, putative 0.0079 0.7245 0.7049
Loa Loa (eye worm) flap endonuclease-1 0.0029 0.1929 0.1929
Trypanosoma brucei DNA polymerase kappa, putative 0.0079 0.7245 0.7049
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.3465 0.3001
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.3465 0.3001
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.3465 0.3001
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.1093 0.3397
Schistosoma mansoni DNA polymerase IV / kappa 0.0017 0.0663 0.0663
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.1093 0.1509
Trypanosoma cruzi DNA polymerase eta, putative 0.0105 1 1
Loa Loa (eye worm) hypothetical protein 0.0105 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.006 0.5208 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0094 0.8866 0.8866
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.1093 0.1093
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.1093 0.0461
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0053 0.4535 0.4535
Mycobacterium ulcerans DNA polymerase IV 0.0079 0.7245 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.3373 0.2902
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.3373 0.2902
Mycobacterium tuberculosis Conserved hypothetical protein 0.0053 0.4535 0.8366
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0528 0.0528
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.4 0.4
Echinococcus granulosus dna polymerase eta 0.0105 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.4 0.4
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.1093 0.0653
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.1093 0.1093
Trypanosoma brucei DNA polymerase eta, putative 0.0105 1 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.1093 0.1093
Leishmania major DNA polymerase eta, putative 0.0068 0.6128 0.5853
Trypanosoma brucei DNA polymerase IV, putative 0.0073 0.6573 0.6329
Leishmania major DNA polymerase kappa, putative 0.006 0.5208 0.4867
Echinococcus multilocularis beta adrenergic receptor kinase 0.0099 0.9352 0.9352
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0094 0.8866 0.8866
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.1093 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0528 0.0528
Schistosoma mansoni ap endonuclease 0.0021 0.1093 0.1093
Trypanosoma brucei DNA polymerase kappa, putative 0.0079 0.7245 0.7049
Loa Loa (eye worm) hypothetical protein 0.0033 0.2393 0.2393
Echinococcus multilocularis dna polymerase eta 0.0105 1 1
Schistosoma mansoni serine/threonine protein kinase 0.001 0.0026 0.0026
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.1093 0.0461
Schistosoma mansoni DNA polymerase eta 0.0105 1 1
Schistosoma mansoni hypothetical protein 0.0015 0.0528 0.0528
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.8866 0.8866
Loa Loa (eye worm) hypothetical protein 0.0042 0.3373 0.3373
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0029 0.1929 0.1356
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0099 0.9352 0.9352
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.1093 0.5
Trypanosoma brucei unspecified product 0.0037 0.2793 0.2281
Schistosoma mansoni hypothetical protein 0.0015 0.0528 0.0528
Loa Loa (eye worm) hypothetical protein 0.0015 0.0528 0.0528
Trypanosoma cruzi DNA polymerase kappa, putative 0.0079 0.7245 0.7049
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.1093 0.1509
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.2393 0.2393
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.1093 0.0461
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0029 0.1929 0.2316
Leishmania major DNA polymerase eta, putative 0.0105 1 1
Giardia lamblia DINP protein human, muc B family 0.006 0.5208 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.1093 0.1093
Trichomonas vaginalis flap endonuclease-1, putative 0.0029 0.1929 0.2663
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.001 0.0026 0.0026
Schistosoma mansoni hypothetical protein 0.0033 0.2393 0.2393
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.1093 0.3397
Echinococcus granulosus G protein coupled receptor kinase 1 0.0089 0.8273 0.8273
Trypanosoma brucei DNA polymerase IV, putative 0.0079 0.7245 0.7049
Trichomonas vaginalis DNA polymerase eta, putative 0.0079 0.7245 1
Echinococcus multilocularis GPCR, family 2 0.0015 0.0528 0.0528
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.1093 0.241
Schistosoma mansoni serine/threonine protein kinase 0.0099 0.9352 0.9352
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0094 0.8866 0.8866
Trypanosoma brucei DNA polymerase kappa, putative 0.0079 0.7245 0.7049
Plasmodium falciparum flap endonuclease 1 0.0029 0.1929 1
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0029 0.1929 0.1356
Echinococcus granulosus flap endonuclease 1 0.0029 0.1929 0.1929
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.1093 0.0946
Trypanosoma brucei unspecified product 0.0037 0.2793 0.2281
Trypanosoma brucei unspecified product 0.0073 0.6573 0.6329
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0094 0.8866 0.8866
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0053 0.4535 0.4535
Schistosoma mansoni hypothetical protein 0.0015 0.0528 0.0528
Brugia malayi Flap endonuclease-1 0.0029 0.1929 0.1929
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0528 0.0528
Trypanosoma brucei DNA polymerase kappa, putative 0.0079 0.7245 0.7049
Echinococcus multilocularis G protein coupled receptor kinase 1 0.0089 0.8273 0.8273
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.8866 0.8866
Echinococcus granulosus GPCR family 2 0.0015 0.0528 0.0528
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0029 0.1929 0.1356
Trypanosoma cruzi DNA polymerase eta, putative 0.0068 0.6128 0.5853
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0528 0.0528
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.4 0.4
Giardia lamblia Flap structure-specific endonuclease 0.0029 0.1929 0.2785
Trypanosoma brucei DNA polymerase kappa, putative 0.0079 0.7245 0.7049
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0079 0.7245 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.1093 0.0461
Schistosoma mansoni serine/threonine protein kinase 0.0099 0.9352 0.9352
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0528 0.0528
Entamoeba histolytica deoxycytidyl transferase, putative 0.0053 0.4535 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0079 0.7245 0.7049
Echinococcus granulosus beta-adrenergic receptor kinase 0.0099 0.9352 0.9352
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0094 0.8866 0.8866
Mycobacterium ulcerans DNA polymerase IV 0.0079 0.7245 1
Schistosoma mansoni ap endonuclease 0.0021 0.1093 0.1093
Echinococcus multilocularis flap endonuclease 1 0.0029 0.1929 0.1929
Schistosoma mansoni terminal deoxycytidyl transferase 0.0053 0.4535 0.4535
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0094 0.8866 0.8866
Echinococcus multilocularis dna polymerase kappa 0.0079 0.7245 0.7245
Trypanosoma brucei DNA polymerase kappa, putative 0.0079 0.7245 0.7049
Brugia malayi ImpB/MucB/SamB family protein 0.0053 0.4535 0.4535
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0053 0.4535 0.4535
Schistosoma mansoni flap endonuclease-1 0.0026 0.164 0.164
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.4 0.4
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.006 0.5208 0.4867
Echinococcus granulosus dna polymerase kappa 0.0079 0.7245 0.7245
Trypanosoma brucei DNA polymerase kappa, putative 0.0079 0.7245 0.7049
Trypanosoma brucei DNA polymerase kappa, putative 0.0079 0.7245 0.7049
Plasmodium vivax flap endonuclease 1, putative 0.0029 0.1929 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0068 0.6128 1
Schistosoma mansoni hypothetical protein 0.0015 0.0528 0.0528
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.8866 0.8866
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.001 0.0026 0.0026

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) > 70 uM Cytotoxicity against human NCI-H23 cells after 48 hrs by sulforhodamine B assay ChEMBL. 23964644

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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