Detailed information for compound 374912
Basic information
Technical information
- TDR Targets ID: 374912
- Name: 3-[(4-carboxyphenyl)methyl-[6-(3-decoxyphenox y)hexanoyl]amino]benzoic acid
- MW: 617.772 | Formula: C37H47NO7
-
H donors: 2
H acceptors: 5
LogP: 8.97
Rotable bonds: 23
Rule of 5 violations (Lipinski): 2 - SMILES: CCCCCCCCCCOc1cccc(c1)OCCCCCC(=O)N(c1cccc(c1)C(=O)O)Cc1ccc(cc1)C(=O)O
- InChi: 1S/C37H47NO7/c1-2-3-4-5-6-7-8-11-24-44-33-17-14-18-34(27-33)45-25-12-9-10-19-35(39)38(32-16-13-15-31(26-32)37(42)43)28-29-20-22-30(23-21-29)36(40)41/h13-18,20-23,26-27H,2-12,19,24-25,28H2,1H3,(H,40,41)(H,42,43)
- InChiKey: YMWDYONQGNAERF-UHFFFAOYSA-N
Network
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Synonyms
- 3-[(4-carboxyphenyl)methyl-[6-(3-decoxyphenoxy)-1-oxohexyl]amino]benzoic acid
- 3-[(4-carboxybenzyl)-[6-(3-decoxyphenoxy)hexanoyl]amino]benzoic 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 | glucosylceramidase, putative | 0.0155 | 0.1669 | 0.1027 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0276 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0146 | 0.1071 | 0.1071 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0276 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0276 | 1 | 1 |
| Brugia malayi | nuclear receptor RXR | 0.0146 | 0.1071 | 0.1071 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0276 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0276 | 1 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0276 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0276 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0146 | 0.1071 | 0.1071 |
| Loa Loa (eye worm) | hypothetical protein | 0.0276 | 1 | 1 |
| Brugia malayi | O-Glycosyl hydrolase family 30 protein | 0.0224 | 0.6397 | 0.6397 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0276 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0146 | 0.1071 | 0.1071 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0276 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0276 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0276 | 1 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0276 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0276 | 1 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0224 | 0.6397 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0276 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0276 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0276 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.0276 | 1 | 1 |
| Onchocerca volvulus | 0.0276 | 1 | 1 | |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0276 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0276 | 1 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0224 | 0.6397 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0276 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0276 | 1 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0276 | 1 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0276 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0146 | 0.1071 | 0.1071 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0276 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0276 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0276 | 1 | 1 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0276 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0276 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor subfamily 1 group D | 0.0146 | 0.1071 | 0.1071 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0276 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0276 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0276 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0146 | 0.1071 | 0.1071 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0276 | 1 | 1 |
| Onchocerca volvulus | Glucosylceramidase homolog | 0.0147 | 0.1127 | 0.1127 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0276 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0276 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0276 | 1 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0155 | 0.1669 | 0.1027 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0276 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0276 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0276 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0276 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0276 | 1 | 1 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0276 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0276 | 1 | 1 |
| Loa Loa (eye worm) | O-glycosyl hydrolase family 30 protein | 0.0224 | 0.6397 | 0.6397 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0276 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0276 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0276 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0276 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0276 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0146 | 0.1071 | 0.1071 |
| Loa Loa (eye worm) | nuclear hormone receptor-like 1 | 0.0146 | 0.1071 | 0.1071 |
| Loa Loa (eye worm) | hypothetical protein | 0.0276 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0276 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0276 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0276 | 1 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0276 | 1 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0276 | 1 | 1 |
| Brugia malayi | steroid hormone receptor | 0.0276 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0146 | 0.1071 | 0.1071 |
| Loa Loa (eye worm) | hypothetical protein | 0.0146 | 0.1071 | 0.1071 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0224 | 0.6397 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0276 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0276 | 1 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0224 | 0.6397 | 1 |
| Brugia malayi | hypothetical protein | 0.0146 | 0.1071 | 0.1071 |
| Loa Loa (eye worm) | hypothetical protein | 0.0276 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0276 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0276 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0276 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor subfamily 1 group D | 0.0146 | 0.1071 | 0.1071 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0276 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0276 | 1 | 1 |
| Schistosoma mansoni | ecdysone-induced protein 78c (dr-78) | 0.0146 | 0.1071 | 0.1071 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0224 | 0.6397 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0276 | 1 | 1 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0276 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0146 | 0.1071 | 0.1071 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0276 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0276 | 1 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0224 | 0.6397 | 1 |
| Schistosoma mansoni | coup transcription factor | 0.0276 | 1 | 1 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0276 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 4 % | Viability in ATP-lite assay relative to control | ChEMBL. | 17004713 |
| Activity (functional) | = 20 % | Viability of BAEC by Roche-XTT assay relative to control | ChEMBL. | 17004713 |
| Activity (functional) | = 101 % | Viability of MM6 cells at 100 uM by Roche-XTT assay relative to control | ChEMBL. | 17004713 |
| Activity (functional) | = 101 % | Viability of MM6 cells at 100 uM by Roche-XTT assay relative to control | ChEMBL. | 17004713 |
| Inhibition (functional) | 0 | Inhibition of MM6 cell adhesion to recombinant E-selectin at 100 uM relative to control by flow chamber assay | ChEMBL. | 17004713 |
| Inhibition (binding) | = 42 % | Inhibition of sLex binding to E-selectin at 100 uM relative to control by glyco-ELISA assay | ChEMBL. | 17004713 |
| Inhibition (binding) | = 42 % | Inhibition of sLex binding to E-selectin at 100 uM relative to control by glyco-ELISA assay | ChEMBL. | 17004713 |
| Inhibition (functional) | = 70 % | Inhibition of MM6 cell adhesion to BAEC at 100 uM relative to control by static assay | ChEMBL. | 17004713 |
| Inhibition (binding) | = 103 % | Inhibition of sLex binding to L-selectin at 500 uM relative to control by glyco-ELISA assay | ChEMBL. | 17004713 |
| Inhibition (binding) | = 103 % | Inhibition of sLex binding to P-selectin at 500 uM relative to control by glyco-ELISA assay | ChEMBL. | 17004713 |
| Inhibition (binding) | = 103 % | Inhibition of sLex binding to L-selectin at 500 uM relative to control by glyco-ELISA assay | ChEMBL. | 17004713 |
| Inhibition (binding) | = 103 % | Inhibition of sLex binding to P-selectin at 500 uM relative to control by glyco-ELISA assay | ChEMBL. | 17004713 |
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.
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
- ChEMBL: CHEMBL218187
- PubChem: 16086937
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.