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