Detailed information for compound 1358586

Basic information

Technical information
  • TDR Targets ID: 1358586
  • Name: N-[4-[N-[(4-fluorophenyl)methoxy]-N'-propanoy lcarbamimidoyl]-1,2,5-oxadiazol-3-yl]propanam ide
  • MW: 363.344 | Formula: C16H18FN5O4
  • H donors: 2 H acceptors: 4 LogP: 1.77 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)NC(=NOCc1ccc(cc1)F)c1nonc1NC(=O)CC
  • InChi: 1S/C16H18FN5O4/c1-3-12(23)18-15(14-16(22-26-20-14)19-13(24)4-2)21-25-9-10-5-7-11(17)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,18,21,23)(H,19,22,24)
  • InChiKey: QVZCCQCWRVIBJA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[4-[N-[(4-fluorophenyl)methoxy]-N'-propanoyl-carbamimidoyl]-1,2,5-oxadiazol-3-yl]propanamide
  • N-[4-[[(4-fluorophenyl)methoxyamino]-(1-oxopropylimino)methyl]-1,2,5-oxadiazol-3-yl]propanamide
  • N-[4-[N-(4-fluorobenzyl)oxy-N'-propionyl-carbamimidoyl]furazan-3-yl]propionamide
  • MLS000546131
  • N-{4-[{[(4-fluorobenzyl)oxy]imino}(propionylamino)methyl]-1,2,5-oxadiazol-3-yl}propanamide
  • SMR000163376
  • ZINC04418883
  • A2536/0107863

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.9162 0.9063
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1057 0.1057
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1057 0.1057
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0059 1 1
Plasmodium vivax methionine aminopeptidase 2, putative 0.0055 0.9034 0.9034
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1057 0.1057
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0055 0.9034 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.1057 0.1057
Leishmania major methionine aminopeptidase 2, putative 0.0055 0.9034 0.9034
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0055 0.9034 1
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0039 0.5141 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.1057 0.1057
Brugia malayi initiation factor 2-associated protein. 0.0055 0.9034 0.892
Leishmania major DNA polymerase kappa, putative 0.0023 0.1057 0.1057
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1057 0.1057
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0055 0.9034 0.9842
Toxoplasma gondii methionine aminopeptidase 2, putative 0.0055 0.9034 0.9034
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1057 0.1057
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.9162 0.9063
Toxoplasma gondii methionine aminopeptidase 0.0059 1 1
Chlamydia trachomatis methionine aminopeptidase 0.0039 0.5141 0.5
Entamoeba histolytica methionine aminopeptidase, putative 0.0055 0.9034 1
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.0039 0.5141 0.5141
Trypanosoma brucei methionine aminopeptidase, putative 0.0059 1 1
Trypanosoma brucei methionine aminopeptidase 2, putative 0.0055 0.9034 0.9034
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0039 0.5141 0.5
Echinococcus granulosus methionyl aminopeptidase 2 0.0055 0.9034 0.892
Leishmania major DNA polymerase eta, putative 0.0023 0.1057 0.1057
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0059 1 1
Toxoplasma gondii methionine aminopeptidase 0.0039 0.5141 0.5141
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0039 0.5141 1
Trypanosoma brucei unspecified product 0.0023 0.1057 0.1057
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1057 0.1057
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.1057 0.1057
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0055 0.9034 0.9034
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1057 0.1057
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0055 0.9034 0.9034
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0055 0.9034 0.9034
Giardia lamblia Methionine aminopeptidase 0.0055 0.9034 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.1057 0.1057
Plasmodium falciparum methionine aminopeptidase 1a, putative 0.0039 0.5141 0.5141
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1057 0.1057
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1057 0.1057
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.0059 1 1
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.1057 0.1057
Loa Loa (eye worm) methionine aminopeptidase type I 0.0059 1 1
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.0059 1 1
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0039 0.5141 0.5039
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.9162 0.9063
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0039 0.5141 0.5039
Treponema pallidum methionine aminopeptidase (map) 0.0039 0.5141 0.5
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.0059 1 1
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0059 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.9162 0.9063
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.1057 0.1057
Loa Loa (eye worm) initiation factor 2-associated protein 0.0055 0.9034 0.892
Plasmodium vivax methionine aminopeptidase 1b, putative 0.0059 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1057 0.1057
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.9162 0.9063
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0059 1 1
Mycobacterium ulcerans methionine aminopeptidase 0.0039 0.5141 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.9162 0.9063
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1057 0.1057
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.9162 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0039 0.5141 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.1057 0.1057
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0039 0.5141 0.5
Plasmodium vivax methionine aminopeptidase 1a, putative 0.0039 0.5141 0.5141
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0055 0.9034 0.5
Echinococcus multilocularis methionyl aminopeptidase 2 0.0055 0.9034 0.892
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1057 0.1057
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.9162 1
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0039 0.5141 0.4567
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.9162 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0055 0.9034 1
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.0059 1 1
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0039 0.5141 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0055 0.9034 1
Plasmodium falciparum methionine aminopeptidase 2 0.0055 0.9034 0.9034
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1057 0.1057

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.9285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 20.7865 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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