Detailed information for compound 1186537

Basic information

Technical information
  • TDR Targets ID: 1186537
  • Name: 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trime thyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoyl]a mino]-3-hydroxypropanoic acid
  • MW: 387.512 | Formula: C23H33NO4
  • H donors: 3 H acceptors: 4 LogP: 4.63 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC(C(=O)O)NC(=O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
  • InChi: 1S/C23H33NO4/c1-16(11-12-19-18(3)10-7-13-23(19,4)5)8-6-9-17(2)14-21(26)24-20(15-25)22(27)28/h6,8-9,11-12,14,20,25H,7,10,13,15H2,1-5H3,(H,24,26)(H,27,28)/b9-6+,12-11+,16-8+,17-14+
  • InChiKey: LMAARKZBQFFVIV-VTLMDCEISA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxy-propanoic acid
  • 2-[[(2E,4E,6E,8E)-3,7-dimethyl-1-oxo-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl]amino]-3-hydroxypropanoic acid
  • 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxy-propionic 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.2431 0.1966
Brugia malayi isocitrate dehydrogenase 0.0021 0.0581 0.1157
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0021 0.0581 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0021 0.0581 0.0002
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0021 0.0581 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.2431 0.1966
Echinococcus multilocularis tar DNA binding protein 0.0062 0.3224 0.2808
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3224 0.2808
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0021 0.0581 0.0002
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.3224 0.6422
Loa Loa (eye worm) hypothetical protein 0.0066 0.3541 0.6773
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.2431 0.1966
Loa Loa (eye worm) isocitrate dehydrogenase 0.0021 0.0581 0.0318
Brugia malayi TAR-binding protein 0.0062 0.3224 0.6422
Loa Loa (eye worm) hypothetical protein 0.0021 0.0579 0.0313
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0021 0.0579 0.1153
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0066 0.3541 0.6773
Brugia malayi latrophilin 2 splice variant baaae 0.0045 0.217 0.4322
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.2431 0.1966
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.2431 0.1966
Loa Loa (eye worm) transcription factor SMAD2 0.0089 0.5021 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.2431 0.1966
Brugia malayi MH2 domain containing protein 0.0089 0.5021 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3224 0.2808
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3224 0.2808
Brugia malayi RNA binding protein 0.0062 0.3224 0.6422
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0021 0.0581 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0021 0.0581 0.0002
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0021 0.0581 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.3224 0.6082
Brugia malayi Latrophilin receptor protein 2 0.0021 0.0579 0.1153
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0021 0.0581 0.0002
Echinococcus granulosus tar DNA binding protein 0.0062 0.3224 0.2808
Brugia malayi Isocitrate dehydrogenase 0.0021 0.0581 0.1157
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0021 0.0581 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0066 0.3541 0.7053
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.2431 0.4841
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3224 0.2808
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.2431 0.4352
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0021 0.0581 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0021 0.0581 0.0002
Loa Loa (eye worm) latrophilin receptor protein 2 0.0021 0.0579 0.0313
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0021 0.0581 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0021 0.0581 0.0002
Toxoplasma gondii isocitrate dehydrogenase 0.0021 0.0581 1
Schistosoma mansoni hypothetical protein 0.0045 0.217 0.1689
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.2431 0.1966
Loa Loa (eye worm) MH2 domain-containing protein 0.0089 0.5021 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0021 0.0581 0.0002
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0066 0.3541 0.7053
Loa Loa (eye worm) hypothetical protein 0.0045 0.217 0.3783
Brugia malayi hypothetical protein 0.0019 0.0435 0.0866
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0021 0.0581 0.5
Loa Loa (eye worm) RNA binding protein 0.0062 0.3224 0.6082
Toxoplasma gondii isocitrate dehydrogenase 0.0021 0.0581 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3224 0.2808
Loa Loa (eye worm) TAR-binding protein 0.0062 0.3224 0.6082

Activities

Activity type Activity value Assay description Source Reference
%max (functional) = 16 % Neuroprotective effect against glutamate-induced neuronal cell death in mouse HT22 cells assessed as cell survival at 1 to 10 uM treated simultaneously with glutamate after 24 hrs by MTT assay ChEMBL. 19537799
%max (functional) = 63 % Neuroprotective effect against iodoacetic acid-induced ischemia in mouse HT22 cells assessed as cell survival at 1 to 10 uM treated simultaneously with iodoacetic acid for 2 hrs followed by incubation in fresh medium containing drug alone for 20 hrs measured after 4 hrs by MTT assay ChEMBL. 19537799
EC50 (functional) = 4.1 uM Neuroprotective effect against iodoacetic acid-induced ischemia in mouse HT22 cells treated simultaneously with iodoacetic acid for 2 hrs followed by incubation in fresh medium containing drug alone for 20 hrs measured after 4 hrs by MTT assay ChEMBL. 19537799

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 19537799

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.