Detailed information for compound 934684

Basic information

Technical information
  • TDR Targets ID: 934684
  • Name: 3-[(3-carboxycyclohexyl)carbamoyl]-4-[3-[4-(4 -cyclohexyloxybutoxy)phenyl]propoxy]benzoic a cid
  • MW: 595.723 | Formula: C34H45NO8
  • H donors: 3 H acceptors: 5 LogP: 6.16 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C1CCCC(C1)NC(=O)c1cc(ccc1OCCCc1ccc(cc1)OCCCCOC1CCCCC1)C(=O)O
  • InChi: 1S/C34H45NO8/c36-32(35-27-10-6-9-25(22-27)33(37)38)30-23-26(34(39)40)15-18-31(30)43-21-7-8-24-13-16-29(17-14-24)42-20-5-4-19-41-28-11-2-1-3-12-28/h13-18,23,25,27-28H,1-12,19-22H2,(H,35,36)(H,37,38)(H,39,40)
  • InChiKey: HRJWSEPIRZRGCL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[(3-carboxycyclohexyl)carbamoyl]-4-[3-[4-[4-(cyclohexoxy)butoxy]phenyl]propoxy]benzoic acid
  • 3-[[(3-carboxycyclohexyl)amino]-oxomethyl]-4-[3-[4-[4-(cyclohexoxy)butoxy]phenyl]propoxy]benzoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cysteinyl leukotriene receptor 2 Starlite/ChEMBL References
Homo sapiens 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni 23-cyclic-nucleotide 2-phosphodiesterase 0.3353 0.5846 0.3841
Schistosoma mansoni 23-cyclic-nucleotide 2-phosphodiesterase 0.3343 0.5817 0.38
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 0.4762 1 0.5
Giardia lamblia Hypothetical protein 0.1371 0 0.5
Echinococcus granulosus intestinal type alkaline phosphatase 1 0.4762 1 0.5
Echinococcus granulosus alkaline phosphatase 0.4762 1 0.5
Echinococcus multilocularis alkaline phosphatase 0.4762 1 0.5
Echinococcus multilocularis intestinal type alkaline phosphatase 0.4762 1 0.5
Schistosoma mansoni alkaline phosphatase 0.4762 1 1
Echinococcus multilocularis intestinal type alkaline phosphatase 1 0.4762 1 0.5
Echinococcus granulosus alkaline phosphatase intestinal gene 2 0.4762 1 0.5
Toxoplasma gondii 5'-nucleotidase, C-terminal domain-containing protein 0.3353 0.5846 1
Schistosoma mansoni alkaline phosphatase 0.4762 1 1
Treponema pallidum 5'-nucleotidase (ushA) 0.3353 0.5846 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.8 nM Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay ChEMBL. 26200813
IC50 (binding) > 10000 nM Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay ChEMBL. 26200813
IC50 (functional) = 0.038 uM Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay ChEMBL. 25408836
IC50 (binding) = 0.038 uM Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay ChEMBL. 26985325
IC50 (functional) > 10 uM Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay ChEMBL. 25408836
IC50 (binding) > 10 uM Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay ChEMBL. 26985325

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

3 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.