Detailed information for compound 75478

Basic information

Technical information
  • TDR Targets ID: 75478
  • Name: 4-[[5-(cyclopentyloxycarbonylamino)-1H-indol- 3-yl]methyl]-3-methoxybenzoic acid
  • MW: 408.447 | Formula: C23H24N2O5
  • H donors: 3 H acceptors: 3 LogP: 4.32 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1Cc1c[nH]c2c1cc(cc2)NC(=O)OC1CCCC1)C(=O)O
  • InChi: 1S/C23H24N2O5/c1-29-21-11-15(22(26)27)7-6-14(21)10-16-13-24-20-9-8-17(12-19(16)20)25-23(28)30-18-4-2-3-5-18/h6-9,11-13,18,24H,2-5,10H2,1H3,(H,25,28)(H,26,27)
  • InChiKey: ZVYGSPOHTAYHJY-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[[5-(cyclopentoxycarbonylamino)-1H-indol-3-yl]methyl]-3-methoxy-benzoic acid
  • 4-[[5-[[cyclopentoxy(oxo)methyl]amino]-1H-indol-3-yl]methyl]-3-methoxybenzoic acid
  • 4-[[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]methyl]-3-methoxy-benzoic acid
  • 4-[[5-[(cyclopentoxy-oxomethyl)amino]-1H-indol-3-yl]methyl]-3-methoxybenzoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Cavia porcellus Cysteinyl leukotriene receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Programmed cell death protein 5 homolog Cysteinyl leukotriene receptor 1   340 aa 286 aa 23.8 %
Echinococcus multilocularis allatostatin A receptor Cysteinyl leukotriene receptor 1   340 aa 318 aa 23.6 %
Schistosoma mansoni neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 302 aa 23.8 %
Schistosoma mansoni peptide (allatostatin)-like receptor Cysteinyl leukotriene receptor 1   340 aa 309 aa 26.5 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 298 aa 21.5 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Cysteinyl leukotriene receptor 1   340 aa 313 aa 21.4 %
Schistosoma mansoni opsin-like receptor Cysteinyl leukotriene receptor 1   340 aa 324 aa 23.8 %
Schistosoma mansoni neuropeptide F-like receptor Cysteinyl leukotriene receptor 1   340 aa 279 aa 21.1 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 303 aa 21.1 %
Echinococcus multilocularis neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 300 aa 24.7 %
Echinococcus granulosus tachykinin peptides receptor 99D Cysteinyl leukotriene receptor 1   340 aa 309 aa 22.3 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Cysteinyl leukotriene receptor 1   340 aa 307 aa 25.1 %
Echinococcus granulosus allatostatin A receptor Cysteinyl leukotriene receptor 1   340 aa 330 aa 23.6 %
Brugia malayi GnHR receptor homolog Cysteinyl leukotriene receptor 1   340 aa 317 aa 19.2 %
Echinococcus granulosus neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 299 aa 24.1 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 317 aa 19.9 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 317 aa 25.2 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 304 aa 22.0 %
Loa Loa (eye worm) neuropeptide F receptor Cysteinyl leukotriene receptor 1   340 aa 309 aa 23.0 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 311 aa 19.3 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 280 aa 26.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0014 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0014 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0014 1 1
Loa Loa (eye worm) hypothetical protein 0.0014 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0014 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0014 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0014 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0014 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0014 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0014 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0014 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0014 1 1
Loa Loa (eye worm) hypothetical protein 0.0014 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0014 1 1
Schistosoma mansoni thyroid hormone receptor 0.0014 1 1
Brugia malayi steroid hormone receptor 0.0014 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0014 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0014 1 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0014 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0014 1 1
Schistosoma mansoni coup transcription factor 0.0014 1 1
Loa Loa (eye worm) hypothetical protein 0.0014 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0014 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0014 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0014 1 1
Echinococcus granulosus FTZ F1 alpha 0.0014 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0014 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0014 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0014 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0014 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0014 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0014 1 1
Loa Loa (eye worm) hypothetical protein 0.0014 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0014 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0014 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0014 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0014 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0014 1 1
Loa Loa (eye worm) hypothetical protein 0.0014 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0014 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0014 1 1
Loa Loa (eye worm) hypothetical protein 0.0014 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0014 1 1
Brugia malayi nuclear hormone receptor 0.0014 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0014 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0014 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0014 1 1
Schistosoma mansoni thyroid hormone receptor 0.0014 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0014 1 1
Brugia malayi nuclear receptor NHR-88 0.0014 1 1
Loa Loa (eye worm) hypothetical protein 0.0014 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0014 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0014 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0014 1 1
Loa Loa (eye worm) hypothetical protein 0.0014 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0014 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0014 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0014 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0014 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0014 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0014 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0014 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0014 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0014 1 1
Schistosoma mansoni nuclear hormone receptor 0.0014 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0014 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0014 1 1
Onchocerca volvulus 0.0014 1 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0014 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0014 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 236 nM Inhibition constant for displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes. ChEMBL. 2342072
Ki (binding) = 236 nM Inhibition constant for displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes. ChEMBL. 2342072
pKB (binding) = 7.32 Dissociation constant (Kb) against LTD4 ChEMBL. 2342072
pKB (binding) = 7.32 Dissociation constant (Kb) against LTD4 ChEMBL. 2342072
pKB (ADMET) = 7.32 Negative logarithm of the molar dissociation constant ChEMBL. 1320123

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.

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