Detailed information for compound 408829

Basic information

Technical information
  • TDR Targets ID: 408829
  • Name: 5-[(E)-2-[2,6-dimethyl-4-(methylcarbamoyloxy) phenyl]ethenyl]pyridine-3-carboxylic acid
  • MW: 326.347 | Formula: C18H18N2O4
  • H donors: 2 H acceptors: 4 LogP: 2.96 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)Oc1cc(C)c(c(c1)C)/C=C/c1cncc(c1)C(=O)O
  • InChi: 1S/C18H18N2O4/c1-11-6-15(24-18(23)19-3)7-12(2)16(11)5-4-13-8-14(17(21)22)10-20-9-13/h4-10H,1-3H3,(H,19,23)(H,21,22)/b5-4+
  • InChiKey: JVVREYBMRCJLLH-SNAWJCMRSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-[(E)-2-[2,6-dimethyl-4-(methylcarbamoyloxy)phenyl]vinyl]pyridine-3-carboxylic acid
  • 5-[(E)-2-[2,6-dimethyl-4-(methylcarbamoyloxy)phenyl]vinyl]-3-pyridinecarboxylic acid
  • 5-[(E)-2-[2,6-dimethyl-4-(methylcarbamoyloxy)phenyl]vinyl]nicotinic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Raf-1 proto-oncogene, serine/threonine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) raf kinase Get druggable targets OG5_130459 All targets in OG5_130459
Schistosoma japonicum ko:K04365 B-Raf proto-oncogene serine/threonine-protein kinase, putative Get druggable targets OG5_130459 All targets in OG5_130459
Loa Loa (eye worm) TKL/RAF/RAF protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Echinococcus granulosus raf serine:threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Brugia malayi Raf kinase Get druggable targets OG5_130459 All targets in OG5_130459
Echinococcus multilocularis raf serine:threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
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 penicillin-binding protein, putative 0.0036 0 0.5
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0192 0.2688 0.2688
Toxoplasma gondii MAPEG family protein 0.0093 0.0986 1
Schistosoma mansoni coup transcription factor 0.0407 0.6391 0.7592
Echinococcus multilocularis ecdysone induced protein 78C 0.0407 0.6391 0.6391
Echinococcus multilocularis nuclear receptor nhr 48 0.0192 0.2688 0.2688
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0407 0.6391 0.6391
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0192 0.2688 0.4206
Brugia malayi Raf kinase 0.0253 0.3735 0.5845
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0407 0.6391 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.0788 0.1233
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0088 0.0891 0.1394
Brugia malayi hypothetical protein 0.0236 0.3443 0.5388
Brugia malayi nuclear hormone receptor family member odr-7 0.0192 0.2688 0.4206
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0407 0.6391 0.7592
Onchocerca volvulus 0.0192 0.2688 0.4206
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0407 0.6391 0.7592
Schistosoma mansoni RAR-like nuclear receptor 0.0407 0.6391 0.7592
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0088 0.0891 0.1394
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0407 0.6391 1
Loa Loa (eye worm) nuclear hormone receptor 0.0192 0.2688 0.4206
Schistosoma mansoni thyroid hormone receptor 0.0407 0.6391 0.7592
Brugia malayi Steroid receptor seven-up type 2 0.0407 0.6391 1
Brugia malayi nuclear receptor RXR 0.0192 0.2688 0.4206
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0407 0.6391 1
Brugia malayi nuclear receptor RXR 0.0215 0.3085 0.4826
Loa Loa (eye worm) hypothetical protein 0.0407 0.6391 1
Brugia malayi Nuclear hormone receptor-like 1 0.0215 0.3085 0.4826
Loa Loa (eye worm) pax transcription factor protein 2 0.0183 0.2533 0.3964
Echinococcus granulosus FTZ F1 alpha 0.0407 0.6391 0.7592
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0192 0.2688 0.4206
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0407 0.6391 1
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.0093 0.0986 0.1172
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0192 0.2688 0.2688
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0407 0.6391 1
Schistosoma mansoni survival motor neuron protein 0.0048 0.021 0.025
Loa Loa (eye worm) hypothetical protein 0.0215 0.3085 0.4826
Loa Loa (eye worm) hypothetical protein 0.0407 0.6391 1
Loa Loa (eye worm) hypothetical protein 0.0192 0.2688 0.4206
Brugia malayi hypothetical protein 0.0215 0.3085 0.4826
Brugia malayi nuclear hormone receptor 0.0192 0.2688 0.4206
Loa Loa (eye worm) hypothetical protein 0.0192 0.2688 0.4206
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0192 0.2688 0.3193
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0407 0.6391 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0192 0.2688 0.4206
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0407 0.6391 1
Loa Loa (eye worm) hypothetical protein 0.0215 0.3085 0.4826
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0407 0.6391 1
Schistosoma mansoni hypothetical protein 0.006 0.0413 0.0491
Brugia malayi tailless protein 0.0192 0.2688 0.4206
Loa Loa (eye worm) hypothetical protein 0.0236 0.3443 0.5388
Onchocerca volvulus Bile acid receptor homolog 0.0407 0.6391 1
Onchocerca volvulus 0.0407 0.6391 1
Loa Loa (eye worm) hypothetical protein 0.0192 0.2688 0.4206
Echinococcus granulosus survival motor neuron protein 1 0.0236 0.3443 0.4091
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0407 0.6391 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0192 0.2688 0.3193
Loa Loa (eye worm) hypothetical protein 0.0192 0.2688 0.4206
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0407 0.6391 0.7592
Loa Loa (eye worm) nuclear receptor NHR-67 0.0192 0.2688 0.4206
Brugia malayi Nuclear hormone receptor-like 1 0.0215 0.3085 0.4826
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0407 0.6391 1
Brugia malayi nuclear receptor NHR-88 0.0192 0.2688 0.4206
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0407 0.6391 1
Onchocerca volvulus 0.0192 0.2688 0.4206
Brugia malayi Nuclear hormone receptor E75 0.0192 0.2688 0.4206
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0 0.5
Mycobacterium leprae Probable lipase LipE 0.0036 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0407 0.6391 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0407 0.6391 0.7592
Brugia malayi orphan nuclear receptor NR2E1 0.0192 0.2688 0.4206
Schistosoma mansoni retinoic acid receptor RXR 0.0407 0.6391 0.7592
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0407 0.6391 0.7592
Echinococcus multilocularis transcription factor eb 0.0082 0.0795 0.0795
Brugia malayi nuclear receptor NHR-88 0.0407 0.6391 1
Onchocerca volvulus 0.0183 0.2533 0.3964
Loa Loa (eye worm) hypothetical protein 0.0407 0.6391 1
Echinococcus multilocularis raf serine:threonine protein kinase 0.0262 0.3893 0.3893
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0407 0.6391 0.7592
Brugia malayi Nuclear hormone receptor E75 0.0192 0.2688 0.4206
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0192 0.2688 0.4206
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0407 0.6391 0.6391
Schistosoma mansoni hypothetical protein 0.0048 0.021 0.025
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0407 0.6391 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0407 0.6391 1
Echinococcus multilocularis microsomal glutathione S transferase 3 0.0093 0.0986 0.0986
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0407 0.6391 1
Mycobacterium leprae conserved hypothetical protein 0.0036 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0407 0.6391 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0192 0.2688 0.3193
Mycobacterium ulcerans hypothetical protein 0.0036 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.0407 0.6391 0.7592
Schistosoma mansoni microsomal glutathione s-transferase 0.0093 0.0986 0.1172
Schistosoma mansoni nuclear hormone receptor 0.0192 0.2688 0.3193
Brugia malayi nuclear hormone receptor family member nhr-6 0.0192 0.2688 0.4206
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0407 0.6391 0.7592
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0407 0.6391 1
Loa Loa (eye worm) hypothetical protein 0.0192 0.2688 0.4206
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0407 0.6391 1
Brugia malayi nuclear receptor NHR-67 0.0192 0.2688 0.4206
Trichomonas vaginalis esterase, putative 0.0036 0 0.5
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0192 0.2688 0.4206
Brugia malayi steroid hormone receptor 0.0407 0.6391 1
Schistosoma mansoni thyroid hormone receptor 0.0407 0.6391 0.7592
Loa Loa (eye worm) hypothetical protein 0.0407 0.6391 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0192 0.2688 0.3193
Brugia malayi Calcitonin receptor-like protein seb-1 0.0088 0.0891 0.1394
Brugia malayi photoreceptor-specific nuclear receptor 0.0407 0.6391 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0407 0.6391 0.7592
Schistosoma mansoni nuclear receptor 0.0192 0.2688 0.3193
Brugia malayi hypothetical protein 0.0192 0.2688 0.4206
Loa Loa (eye worm) hypothetical protein 0.0192 0.2688 0.4206
Loa Loa (eye worm) hypothetical protein 0.006 0.0413 0.0646
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0215 0.3085 0.3664
Brugia malayi MH2 domain containing protein 0.0119 0.1432 0.2241
Mycobacterium ulcerans beta-lactamase 0.0036 0 0.5
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0215 0.3085 0.3085
Loa Loa (eye worm) hypothetical protein 0.0192 0.2688 0.4206
Echinococcus multilocularis thyroid hormone receptor alpha 0.0407 0.6391 0.6391
Echinococcus granulosus microtubule associated protein 2 0.0524 0.8418 1
Loa Loa (eye worm) hypothetical protein 0.0215 0.3085 0.4826
Echinococcus granulosus Nuclear hormone receptor HR96 0.0192 0.2688 0.3193
Echinococcus granulosus transcription factor eb 0.0082 0.0795 0.0944
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0407 0.6391 0.7592
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0192 0.2688 0.3193
Schistosoma mansoni nuclear hormone receptor 0.0192 0.2688 0.3193
Onchocerca volvulus Protein ultraspiracle homolog 0.0407 0.6391 1
Schistosoma mansoni microtubule-associated protein tau 0.0524 0.8418 1
Loa Loa (eye worm) hypothetical protein 0.0192 0.2688 0.4206
Plasmodium vivax hypothetical protein, conserved 0.0036 0 0.5
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0215 0.3085 0.3664
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0215 0.3085 0.3664
Loa Loa (eye worm) hypothetical protein 0.0192 0.2688 0.4206
Echinococcus multilocularis microtubule associated protein 2 0.0524 0.8418 0.8418
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.0082 0.0795 0.1244
Mycobacterium ulcerans lipase LipD 0.0036 0 0.5
Brugia malayi hypothetical protein 0.0192 0.2688 0.4206
Brugia malayi ecdysone receptor 0.0192 0.2688 0.4206
Brugia malayi nuclear hormone receptor 0.0407 0.6391 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0192 0.2688 0.2688
Loa Loa (eye worm) hypothetical protein 0.0407 0.6391 1
Loa Loa (eye worm) hypothetical protein 0.0407 0.6391 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0215 0.3085 0.4826
Brugia malayi Nuclear hormone receptor-like 1 0.0407 0.6391 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0407 0.6391 0.7592
Brugia malayi conserved hypotetical protein 0.0192 0.2688 0.4206
Trypanosoma brucei hypothetical protein, conserved 0.0036 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0215 0.3085 0.4826
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.1432 0.2241
Loa Loa (eye worm) hypothetical protein 0.0407 0.6391 1
Brugia malayi ecdysteroid receptor 0.0407 0.6391 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0229 0.3333 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0407 0.6391 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0192 0.2688 0.2688
Loa Loa (eye worm) hypothetical protein 0.0192 0.2688 0.4206
Loa Loa (eye worm) steroid hormone receptor 0.0407 0.6391 1
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.0082 0.0788 0.1233
Loa Loa (eye worm) hypothetical protein 0.0407 0.6391 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.0891 0.1394
Loa Loa (eye worm) hypothetical protein 0.0192 0.2688 0.4206
Brugia malayi latrophilin 2 splice variant baaae 0.006 0.0413 0.0646
Brugia malayi Pax transcription factor protein 2 0.0183 0.2533 0.3964
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0407 0.6391 0.7592
Loa Loa (eye worm) hypothetical protein 0.0215 0.3085 0.4826
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0 0.5
Onchocerca volvulus 0.0048 0.021 0.0329
Echinococcus granulosus nuclear receptor nhr 48 0.0192 0.2688 0.3193
Echinococcus granulosus microsomal glutathione S transferase 3 0.0093 0.0986 0.1172
Loa Loa (eye worm) raf kinase 0.026 0.3871 0.6057
Schistosoma mansoni nuclear receptor nhr-48 0.0192 0.2688 0.3193
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0407 0.6391 0.6391
Schistosoma mansoni steroid hormone receptor ad4bp 0.0407 0.6391 0.7592
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0192 0.2688 0.2688
Schistosoma mansoni serine/threonine protein kinase 0.0262 0.3893 0.4624
Loa Loa (eye worm) DR-78 0.0192 0.2688 0.4206
Echinococcus multilocularis survival motor neuron protein 1 0.0236 0.3443 0.3443
Schistosoma mansoni nuclear receptor 0.0192 0.2688 0.3193
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0192 0.2688 0.3193
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0407 0.6391 0.6391
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.1432 0.2241
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.021 0.0329
Echinococcus granulosus raf serine:threonine protein kinase 0.0262 0.3893 0.4624
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0407 0.6391 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0407 0.6391 0.7592
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0407 0.6391 0.7592
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0407 0.6391 0.6391
Echinococcus multilocularis FTZ F1 alpha 0.0407 0.6391 0.6391
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0192 0.2688 0.4206
Brugia malayi hypothetical protein 0.0215 0.3085 0.4826
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0407 0.6391 0.7592
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0148 0.1939 0.3034
Leishmania major hypothetical protein, conserved 0.0036 0 0.5
Schistosoma mansoni zinc finger protein 0.0192 0.2688 0.3193
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0407 0.6391 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0407 0.6391 0.6391

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of p38 ChEMBL. 16890436
Activity (binding) Inhibition of JNK3 ChEMBL. 16890436
Activity (binding) 0 Inhibition of JNK3 ChEMBL. 16890436
Activity (binding) 0 Inhibition of p38 ChEMBL. 16890436
IC50 (binding) = 6 nM Inhibition of Raf1 kinase (unknown origin) ChEMBL. 18346893
IC50 (binding) = 6 nM Inhibition of Raf1 kinase (unknown origin) ChEMBL. 18346893
Log IC50 (binding) = 8.2 Inhibition of c-RAF1/MEK1/ERK2 signalling pathway by SPA ChEMBL. 16890436

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

2 literature references were collected for this gene.

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