Detailed information for compound 1823365

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 515.532 | Formula: C29H26FN3O5
  • H donors: 2 H acceptors: 4 LogP: 3.21 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCC1(ON=C(C1)c1ccc2c(c1)nc(n(c2=O)c1ccc(cc1)F)CCCCC(=O)O)c1ccccc1
  • InChi: 1S/C29H26FN3O5/c30-21-11-13-22(14-12-21)33-26(8-4-5-9-27(35)36)31-24-16-19(10-15-23(24)28(33)37)25-17-29(18-34,38-32-25)20-6-2-1-3-7-20/h1-3,6-7,10-16,34H,4-5,8-9,17-18H2,(H,35,36)
  • InChiKey: NKIBKNQESRHCJL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens prostaglandin D2 receptor 2 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
Trypanosoma cruzi hypothetical protein 0.0018 0 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0684 0.1728 1
Trichomonas vaginalis maltose O-acetyltransferase, putative 0.0018 0 0.5
Leishmania major hypothetical protein, conserved 0.0018 0 0.5
Trichomonas vaginalis glucose-1-phosphate thymidylyltransferase, putative 0.0018 0 0.5
Giardia lamblia Translation initiation factor 0.0018 0 0.5
Trypanosoma cruzi GDP-mannose pyrophosphorylase 0.0018 0 0.5
Trypanosoma cruzi Translation initiation factor eIF-2B subunit epsilon, putative 0.0018 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0018 0 0.5
Entamoeba histolytica acetyltransferase, putative 0.0018 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.007 0.0406
Schistosoma mansoni microtubule-associated protein tau 0.0684 0.1728 1
Entamoeba histolytica translation initiation factor eIF-2B epsilon subunit, putative 0.0018 0 0.5
Entamoeba histolytica maltose O-acetyltransferase, putative 0.0018 0 0.5
Plasmodium vivax mannose-1-phosphate guanyltransferase, putative 0.0018 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0018 0 0.5
Entamoeba histolytica acetyltransferase, putative 0.0018 0 0.5
Entamoeba histolytica serine acetyltransferase, putative 0.0018 0 0.5
Plasmodium falciparum mannose-1-phosphate guanyltransferase, putative 0.0018 0 0.5
Trichomonas vaginalis sugar-1-phosphate guanyl transferase, putative 0.0018 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0018 0 0.5
Trypanosoma brucei GDP-mannose pyrophosphorylase 0.0018 0 0.5
Plasmodium vivax dynactin subunit 5, putative 0.0018 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.071 0.1795 0.1795
Entamoeba histolytica serine acetyltransferase 1 0.0018 0 0.5
Entamoeba histolytica acetyltransferase, putative 0.0018 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.026 1
Chlamydia trachomatis acyl-ACP--UDP-N-acetylglucosamine O-acyltransferase 0.0018 0 0.5
Entamoeba histolytica serine acetyltransferase 1 0.0018 0 0.5
Chlamydia trachomatis UDP-3-O-acylglucosamine N-acyltransferase 0.0018 0 0.5
Leishmania major GDP-mannose pyrophosphorylase 0.0018 0 0.5
Trypanosoma cruzi serine acetyltransferase, putative 0.0018 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.026 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.007 0.0406
Leishmania major serine acetyltransferase 0.0018 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.007 0.0406
Leishmania major hypothetical protein, conserved 0.0018 0 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0018 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.007 0.0406
Echinococcus granulosus microtubule associated protein 2 0.0684 0.1728 1
Treponema pallidum licC protein (licC) 0.071 0.1795 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.007 0.0406
Trypanosoma brucei hypothetical protein, conserved 0.0018 0 0.5
Trichomonas vaginalis mannose-1-phosphate guanyltransferase, putative 0.0018 0 0.5
Trichomonas vaginalis maltose O-acetyltransferase, putative 0.0018 0 0.5
Entamoeba histolytica bacterial transferase hexapeptide family protein 0.0018 0 0.5
Mycobacterium ulcerans hypothetical protein 0.071 0.1795 0.1795
Mycobacterium tuberculosis Conserved hypothetical protein 0.071 0.1795 0.1795
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.3872 1 1
Toxoplasma gondii eukaryotic initiation factor-2B, gamma subunit, putative 0.071 0.1795 1
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.3872 1 1
Mycobacterium ulcerans molybdopterin-guanine dinucleotide biosynthesis protein A 0.071 0.1795 0.1795
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.007 0.0406
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase 0.3872 1 1
Plasmodium falciparum dynactin subunit 5, putative 0.0018 0 0.5
Plasmodium falciparum liver specific protein 2, putative 0.0018 0 0.5
Leishmania major hypothetical protein, conserved 0.0018 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.007 0.2704
Entamoeba histolytica acetyltransferase, putative 0.0018 0 0.5
Brugia malayi MH2 domain containing protein 0.0118 0.026 1
Mycobacterium ulcerans hypothetical protein 0.071 0.1795 0.1795
Trypanosoma brucei hypothetical protein, conserved 0.0018 0 0.5
Entamoeba histolytica maltose O-acetyltransferase, putative 0.0018 0 0.5
Trypanosoma brucei nucleotidyl transferase, putative 0.0018 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0018 0 0.5
Entamoeba histolytica acetyltransferase, putative 0.0018 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0018 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.007 0.2704
Entamoeba histolytica bacterial transferase hexapeptide family protein 0.0018 0 0.5
Trypanosoma cruzi serine acetyltransferase, putative 0.0018 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0018 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.007 0.0406
Trypanosoma cruzi hypothetical protein, conserved 0.0018 0 0.5
Entamoeba histolytica acetyltransferase, putative 0.0018 0 0.5
Entamoeba histolytica ankyrin, putative 0.0018 0 0.5
Trypanosoma cruzi GDP-mannose pyrophosphorylase 0.0018 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 58.5 nM Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 mins followed by forskolin challenge measured after 10 to 60 mins by ELISA assay ChEMBL. 24556380
Ki (binding) = 2.5 nM Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay ChEMBL. 24556380

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

1 literature reference was collected for this gene.

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