Detailed information for compound 1220635

Basic information

Technical information
  • TDR Targets ID: 1220635
  • Name: 2-(butanoylamino)-4,5-dimethoxybenzoic acid
  • MW: 267.278 | Formula: C13H17NO5
  • H donors: 2 H acceptors: 3 LogP: 1.95 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(=O)Nc1cc(OC)c(cc1C(=O)O)OC
  • InChi: 1S/C13H17NO5/c1-4-5-12(15)14-9-7-11(19-3)10(18-2)6-8(9)13(16)17/h6-7H,4-5H2,1-3H3,(H,14,15)(H,16,17)
  • InChiKey: HLFVHUOOGSEASG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(butanoylamino)-4,5-dimethoxy-benzoic acid
  • 4,5-dimethoxy-2-(1-oxobutylamino)benzoic acid
  • 2-butyramido-4,5-dimethoxy-benzoic acid
  • Oprea1_258452
  • MLS000061376
  • SMR000070635
  • STK007119
  • 2-(butyrylamino)-4,5-dimethoxybenzoic acid

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
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0203 0.1756 0.3408
Echinococcus granulosus furin 0.0861 0.8741 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0082 0.047 0.047
Loa Loa (eye worm) hypothetical protein 0.0338 0.3183 0.3642
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0523 0.5154 1
Schistosoma mansoni jun-related protein 0.0067 0.0306 0.035
Echinococcus multilocularis jun protein 0.0082 0.047 0.047
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1365 0.2649
Schistosoma mansoni survival motor neuron protein 0.0049 0.0116 0.0132
Echinococcus granulosus Furin 1 0.0203 0.1756 0.2009
Schistosoma mansoni hypothetical protein 0.0312 0.2909 0.3328
Schistosoma mansoni hypothetical protein 0.0049 0.0116 0.0132
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0243 0.2173 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0203 0.1756 0.3408
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0116 0.0132
Plasmodium vivax hypothetical protein, conserved 0.0038 0 0.5
Brugia malayi endoprotease bli-4 precursor 0.0861 0.8741 1
Schistosoma mansoni hypothetical protein 0.0516 0.5076 0.5807
Toxoplasma gondii ABC1 family protein 0.0038 0 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.024 0.2141 0.2141
Loa Loa (eye worm) hypothetical protein 0.024 0.2141 0.245
Schistosoma mansoni furin-1 (S08 family) 0.0374 0.3574 0.4089
Loa Loa (eye worm) hypothetical protein 0.008 0.0446 0.051
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0203 0.1756 0.2009
Echinococcus multilocularis Furin 1 0.0203 0.1756 0.1756
Brugia malayi hypothetical protein 0.0065 0.0282 0.0323
Brugia malayi bZIP transcription factor family protein 0.0082 0.047 0.0537
Schistosoma mansoni hypothetical protein 0.0067 0.0306 0.035
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1365 0.2649
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.0166 0.1365 0.2649
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0203 0.1756 0.3408
Mycobacterium leprae conserved hypothetical protein 0.0038 0 0.5
Echinococcus multilocularis neuroendocrine convertase 2 0.0541 0.5343 0.5343
Schistosoma mansoni hypothetical protein 0.0516 0.5076 0.5807
Echinococcus granulosus neuroendocrine convertase 2 0.0541 0.5343 0.6113
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1365 0.2649
Trichomonas vaginalis hypothetical protein 0.0166 0.1365 0.2649
Brugia malayi hypothetical protein 0.024 0.2141 0.245
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1365 0.2649
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.0166 0.1365 0.2649
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0523 0.5154 0.5897
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0 0.5
Brugia malayi RNA, U transporter 1 0.0083 0.0479 0.0548
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0312 0.2909 0.3328
Echinococcus multilocularis 0.0694 0.6972 0.6972
Mycobacterium ulcerans beta-lactamase 0.0038 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1365 0.2649
Mycobacterium ulcerans lipase LipD 0.0038 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0203 0.1756 0.3408
Loa Loa (eye worm) proprotein convertase 2 0.0203 0.1756 0.2009
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0 0.5
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0861 0.8741 1
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0 0.5
Loa Loa (eye worm) endoprotease bli-4 0.0861 0.8741 1
Brugia malayi celfurPC protein 0.0694 0.6972 0.7976
Echinococcus granulosus snurportin 1 0.0312 0.2909 0.3328
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1365 0.2649
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1365 0.2649
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0523 0.5154 1
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1365 0.2649
Brugia malayi neuroendocrine convertase 1 precursor 0.0541 0.5343 0.6113
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0203 0.1756 0.3408
Mycobacterium ulcerans hypothetical protein 0.0038 0 0.5
Leishmania major hypothetical protein, conserved 0.0038 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0861 0.8741 1
Onchocerca volvulus 0.0049 0.0116 0.41
Mycobacterium leprae Probable lipase LipE 0.0038 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1365 0.2649
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0082 0.047 0.0537
Trypanosoma brucei hypothetical protein, conserved 0.0038 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0203 0.1756 0.3408
Echinococcus granulosus survival motor neuron protein 1 0.024 0.2141 0.245
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1365 0.2649
Brugia malayi proprotein convertase 2 0.0541 0.5343 0.6113
Echinococcus multilocularis snurportin 1 0.0312 0.2909 0.2909
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0523 0.5154 0.5154
Giardia lamblia High cysteine membrane protein Group 2 0.032 0.2995 1
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.0166 0.1365 0.2649
Onchocerca volvulus 0.0065 0.0282 1
Echinococcus granulosus geminin 0.0516 0.5076 0.5807
Echinococcus multilocularis geminin 0.0516 0.5076 0.5076
Echinococcus granulosus jun protein 0.0082 0.047 0.0537
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1365 0.2649
Schistosoma mansoni hypothetical protein 0.0166 0.1365 0.1562

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference

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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