Detailed information for compound 260841

Basic information

Technical information
  • TDR Targets ID: 260841
  • Name: (E)-6-(3-carbamoyl-2-hydroxy-6-methoxyphenyl) -4-methylhex-4-enoic acid
  • MW: 293.315 | Formula: C15H19NO5
  • H donors: 3 H acceptors: 4 LogP: 2.29 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1C/C=C(/CCC(=O)O)\C)O)C(=O)N
  • InChi: 1S/C15H19NO5/c1-9(4-8-13(17)18)3-5-10-12(21-2)7-6-11(14(10)19)15(16)20/h3,6-7,19H,4-5,8H2,1-2H3,(H2,16,20)(H,17,18)/b9-3+
  • InChiKey: FIIYHMLTNBJDPR-YCRREMRBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-6-(3-carbamoyl-2-hydroxy-6-methoxy-phenyl)-4-methyl-hex-4-enoic acid
  • (E)-6-(3-carbamoyl-2-hydroxy-6-methoxyphenyl)-4-methyl-4-hexenoic acid
  • (E)-6-(3-aminocarbonyl-2-hydroxy-6-methoxy-phenyl)-4-methyl-hex-4-enoic 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
Schistosoma mansoni vesicular amine transporter 0.0067 0.0176 0.0977
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0075 0.025 0.1389
Echinococcus multilocularis roundabout 2 0.0065 0.0156 0.0863
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0075 0.025 0.1389
Loa Loa (eye worm) hypothetical protein 0.0089 0.0383 0.0383
Schistosoma mansoni cell adhesion molecule 0.0065 0.0156 0.0863
Echinococcus granulosus tyrosine protein kinase Fyn 0.0075 0.025 0.1389
Loa Loa (eye worm) hypothetical protein 0.0093 0.0421 0.0421
Trypanosoma brucei lanosterol synthase 0.0763 0.6765 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0089 0.0383 0.2125
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0336 0.2725 0.5
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0067 0.0176 0.0977
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0471 0.3999 1
Schistosoma mansoni cell adhesion molecule 0.0065 0.0156 0.0863
Loa Loa (eye worm) hypothetical protein 0.0106 0.0545 0.0545
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0054 0.0049 0.0269
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0075 0.025 0.1389
Echinococcus multilocularis NCK adaptor protein 0.0054 0.0049 0.0269
Echinococcus granulosus roundabout 2 0.0065 0.0156 0.0863
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0065 0.0156 0.0863
Echinococcus granulosus tyrosine protein kinase Fyn 0.0075 0.025 0.1389
Schistosoma mansoni tyrosine kinase 0.006 0.0112 0.0623
Echinococcus multilocularis c src tyrosine kinase 0.0075 0.025 0.1389
Loa Loa (eye worm) hypothetical protein 0.0067 0.0176 0.0176
Loa Loa (eye worm) hypothetical protein 0.0093 0.0421 0.0421
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0054 0.0049 0.0049
Schistosoma mansoni tyrosine kinase 0.0075 0.025 0.1389
Brugia malayi Immunoglobulin I-set domain containing protein 0.0065 0.0156 0.0156
Brugia malayi dihydrofolate reductase family protein 0.0097 0.0463 0.0463
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0067 0.0176 0.0977
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0065 0.0156 0.0156
Echinococcus granulosus tyrosine protein kinase Lyn 0.0075 0.025 0.1389
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0075 0.025 0.1389
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0075 0.025 0.1389
Leishmania major lanosterol synthase, putative 0.0719 0.6341 1
Brugia malayi thymidylate synthase 0.0239 0.1803 0.1803
Onchocerca volvulus Tyrosine kinase homolog 0.1033 0.932 1
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0075 0.025 0.1389
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0065 0.0156 0.0863
Loa Loa (eye worm) SRC-1 0.0075 0.025 0.025
Brugia malayi SRC-1 0.0075 0.025 0.025
Echinococcus granulosus neuroglian 0.0084 0.0338 0.1876
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0065 0.0156 0.0863
Echinococcus multilocularis thymidylate synthase 0.0239 0.1803 1
Loa Loa (eye worm) thymidylate synthase 0.0239 0.1803 0.1803
Brugia malayi Immunoglobulin I-set domain containing protein 0.0065 0.0156 0.0156
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0067 0.0176 0.0977
Mycobacterium tuberculosis Hypothetical protein 0.0114 0.0617 0.0435
Schistosoma mansoni cell adhesion molecule 0.0115 0.0628 0.3485
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0075 0.025 0.1389
Echinococcus granulosus twitchin 0.0084 0.0338 0.1876
Schistosoma mansoni growth factor receptor-bound protein 0.0054 0.0049 0.0269
Loa Loa (eye worm) hypothetical protein 0.0067 0.0176 0.0176
Loa Loa (eye worm) hypothetical protein 0.0054 0.0049 0.0049
Echinococcus multilocularis roundabout 2 0.0132 0.079 0.4384
Echinococcus granulosus neuroglian 0.0065 0.0156 0.0863
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0239 0.1803 1
Echinococcus multilocularis tyrosine protein kinase Abl 0.0075 0.025 0.1389
Brugia malayi Fibronectin type III domain containing protein 0.0093 0.0421 0.0421
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0075 0.025 0.1389
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0336 0.2725 0.5
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0075 0.025 0.1389
Echinococcus granulosus Immunoglobulin 0.0067 0.0176 0.0977
Schistosoma mansoni tyrosine kinase 0.0075 0.025 0.1389
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0065 0.0156 0.0863
Trichomonas vaginalis conserved hypothetical protein 0.0114 0.0617 0.5
Brugia malayi Sex muscle abnormal protein 5 0.0054 0.0049 0.0049
Echinococcus multilocularis dihydrofolate reductase 0.0097 0.0463 0.2571
Loa Loa (eye worm) hypothetical protein 0.0065 0.0156 0.0156
Brugia malayi Variant SH3 domain containing protein 0.0054 0.0049 0.0049
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0075 0.025 0.1389
Schistosoma mansoni tyrosine kinase 0.0075 0.025 0.1389
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0075 0.025 0.1389
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0065 0.0156 0.0863
Echinococcus granulosus growth factor receptor bound protein 2 0.0054 0.0049 0.0269
Brugia malayi Immunoglobulin I-set domain containing protein 0.0093 0.0421 0.0421
Schistosoma mansoni dihydrofolate reductase 0.0097 0.0463 0.2571
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0239 0.1803 0.3787
Echinococcus multilocularis neuroglian 0.0084 0.0338 0.1876
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0065 0.0156 0.0156
Echinococcus granulosus NCK adaptor protein 0.0054 0.0049 0.0269
Echinococcus multilocularis roundabout 2 0.0065 0.0156 0.0863
Echinococcus multilocularis growth factor receptor bound protein 2 0.0054 0.0049 0.0269
Loa Loa (eye worm) TK/KIN16 protein kinase 0.1105 1 1
Brugia malayi Variant SH3 domain containing protein 0.0054 0.0049 0.0049
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0239 0.1803 1
Brugia malayi Dihydrofolate reductase 0.0097 0.0463 0.0463
Echinococcus granulosus roundabout 2 0.0132 0.079 0.4384
Brugia malayi hypothetical protein 0.0114 0.0617 0.0617
Echinococcus granulosus tyrosine protein kinase Src42A 0.0075 0.025 0.1389
Echinococcus granulosus roundabout 2 0.0065 0.0156 0.0863
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0336 0.2725 0.5
Schistosoma mansoni nephrin 0.011 0.0583 0.3236
Onchocerca volvulus 0.0239 0.1803 0.1934
Echinococcus granulosus defective proboscis extension response 0.0067 0.0176 0.0977
Brugia malayi Tyrosine-protein kinase abl-1 0.0075 0.025 0.025
Trypanosoma cruzi lanosterol synthase, putative 0.0763 0.6765 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0075 0.025 0.1389
Echinococcus granulosus c src tyrosine kinase 0.0075 0.025 0.1389
Brugia malayi Immunoglobulin I-set domain containing protein 0.0065 0.0156 0.0156
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0065 0.0156 0.0863
Echinococcus multilocularis neuroglian 0.0065 0.0156 0.0863
Chlamydia trachomatis dihydrofolate reductase 0.0097 0.0463 0.5
Schistosoma mansoni growth factor receptor-bound protein 0.0054 0.0049 0.0269
Loa Loa (eye worm) hypothetical protein 0.0093 0.0421 0.0421
Loa Loa (eye worm) dihydrofolate reductase 0.0097 0.0463 0.0463
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0336 0.2725 0.3428
Echinococcus granulosus dihydrofolate reductase 0.0097 0.0463 0.2571
Trypanosoma cruzi lanosterol synthase, putative 0.0763 0.6765 1
Echinococcus granulosus thymidylate synthase 0.0239 0.1803 1
Schistosoma mansoni nephrin 0.0065 0.0156 0.0863
Loa Loa (eye worm) hypothetical protein 0.0067 0.0176 0.0176
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0054 0.0049 0.0049
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0075 0.025 0.1389
Echinococcus multilocularis Immunoglobulin 0.0067 0.0176 0.0977
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0075 0.025 0.1389
Echinococcus multilocularis Immunoglobulin 0.0067 0.0176 0.0977
Loa Loa (eye worm) hypothetical protein 0.0106 0.0545 0.0545
Schistosoma mansoni nck2/grb4 0.0054 0.0049 0.0269
Schistosoma mansoni adapter molecule crk 0.0054 0.0049 0.0269
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0048 0 0.5
Brugia malayi hypothetical protein 0.0093 0.0421 0.0421
Mycobacterium ulcerans thymidylate synthase 0.0239 0.1803 1
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0075 0.025 0.1389
Echinococcus granulosus contactin 0.0065 0.0156 0.0863
Schistosoma mansoni neuroglian 0.0065 0.0156 0.0863
Echinococcus granulosus tyrosine protein kinase Src64B 0.0075 0.025 0.1389
Onchocerca volvulus 0.0995 0.8956 0.961
Schistosoma mansoni tyrosine kinase 0.0075 0.025 0.1389

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 0 uM Inhibitory activity of compound against HT-29 human colon adenocarcinoma cell line; Inactive ChEMBL. 8568826
IC50 (functional) > 100 uM Inhibitory activity of compound against L1210 leukemia cells in tissue culture ChEMBL. 8568826
IC50 (functional) > 100 uM Inhibitory activity of compound against L1210 leukemia cells in tissue culture ChEMBL. 8568826

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

1 literature reference was collected for this gene.

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