Detailed information for compound 1015947

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 573.489 | Formula: C22H18Cl2N2O6S3
  • H donors: 2 H acceptors: 5 LogP: 5.62 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1ccc(c(c1)C)S(=O)(=O)c1c[nH]c2c1c(ccc2)OCC(=O)NS(=O)(=O)c1sc(c(c1)Cl)Cl
  • InChi: 1S/C22H18Cl2N2O6S3/c1-12-6-7-17(13(2)8-12)34(28,29)18-10-25-15-4-3-5-16(21(15)18)32-11-19(27)26-35(30,31)20-9-14(23)22(24)33-20/h3-10,25H,11H2,1-2H3,(H,26,27)
  • InChiKey: JWGRIHCRFPDRTK-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 E receptor 3 (subtype EP3) 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
Echinococcus multilocularis lamin 0.0085 0.0289 0.0289
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0677 0.3936 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.017 0.0816 0.0816
Leishmania major inosine-5-monophosphate dehydrogenase 0.0677 0.3936 1
Brugia malayi hypothetical protein 0.0485 0.2751 0.699
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0677 0.3936 1
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0677 0.3936 1
Schistosoma mansoni lamin 0.0085 0.0289 0.0735
Entamoeba histolytica hypothetical protein 0.0076 0.0232 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0 0.5
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0677 0.3936 0.5
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0677 0.3936 1
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0677 0.3936 0.3936
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0677 0.3936 1
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0677 0.3936 1
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0677 0.3936 1
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0677 0.3936 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0485 0.2751 0.2751
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.0536 0.136
Schistosoma mansoni alpha-glucosidase 0.0147 0.067 0.1701
Brugia malayi Intermediate filament tail domain containing protein 0.0085 0.0289 0.0735
Echinococcus multilocularis lamin dm0 0.0085 0.0289 0.0289
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0677 0.3936 1
Onchocerca volvulus Huntingtin homolog 0.0128 0.0556 0.2018
Trichomonas vaginalis maltase-glucoamylase, putative 0.0038 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0076 0.0232 0.059
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.0536 0.136
Schistosoma mansoni lamin 0.0085 0.0289 0.0735
Trypanosoma cruzi GMP reductase 0.0677 0.3936 1
Schistosoma mansoni survival motor neuron protein 0.0099 0.0376 0.0955
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0041 0.0019 0.0019
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0076 0.0232 0.0232
Brugia malayi MH2 domain containing protein 0.0125 0.0536 0.136
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0 0.5
Onchocerca volvulus Putative GMP reductase 0.0299 0.1609 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0019 0.0049
Loa Loa (eye worm) hypothetical protein 0.0085 0.0289 0.0735
Echinococcus granulosus lysosomal alpha glucosidase 0.017 0.0816 0.2072
Loa Loa (eye worm) IMP dehydrogenase 1 0.0677 0.3936 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0045 0.0047 0.0119
Echinococcus granulosus intermediate filament protein 0.0085 0.0289 0.0735
Loa Loa (eye worm) GMP reductase 0.0299 0.1609 0.4088
Brugia malayi hypothetical protein 0.0076 0.0232 0.059
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0378 0.2094 0.2085
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0299 0.1609 0.4088
Schistosoma mansoni hypothetical protein 0.0099 0.0376 0.0955
Loa Loa (eye worm) hypothetical protein 0.0039 0.001 0.0025
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0677 0.3936 1
Brugia malayi GMP reductase 0.0299 0.1609 0.4088
Brugia malayi cytoplasmic intermediate filament protein 0.0045 0.0047 0.0119
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0 0.5
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0677 0.3936 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0076 0.0232 0.059
Onchocerca volvulus Huntingtin homolog 0.0128 0.0556 0.2018
Echinococcus multilocularis musashi 0.0085 0.0289 0.0289
Schistosoma mansoni hypothetical protein 0.0076 0.0232 0.059
Entamoeba histolytica hypothetical protein 0.0076 0.0232 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0041 0.0019 0.0049
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0 0.5
Entamoeba histolytica hypothetical protein 0.0076 0.0232 1
Loa Loa (eye worm) hypothetical protein 0.0128 0.0556 0.1412
Echinococcus granulosus lamin 0.0085 0.0289 0.0735
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0677 0.3936 1
Schistosoma mansoni alpha-glucosidase 0.0147 0.067 0.1701
Brugia malayi hypothetical protein 0.0128 0.0556 0.1412
Onchocerca volvulus 0.0099 0.0376 0.0657
Trypanosoma cruzi GMP reductase 0.0677 0.3936 1
Onchocerca volvulus 0.0099 0.0374 0.0639
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0677 0.3936 1
Trichomonas vaginalis sucrase-isomaltase, putative 0.0038 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0485 0.2751 0.699
Echinococcus granulosus survival motor neuron protein 1 0.0485 0.2751 0.699
Trypanosoma brucei GMP reductase 0.0677 0.3936 1
Echinococcus granulosus lamin dm0 0.0085 0.0289 0.0735
Loa Loa (eye worm) hypothetical protein 0.0083 0.028 0.0711
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0299 0.1609 0.4088
Toxoplasma gondii IMP dehydrogenas 0.0677 0.3936 1
Entamoeba histolytica hypothetical protein 0.0076 0.0232 1
Brugia malayi intermediate filament protein 0.0085 0.0289 0.0735
Echinococcus multilocularis lysosomal alpha glucosidase 0.017 0.0816 0.0816
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.017 0.0816 0.2072
Brugia malayi Glycosyl hydrolases family 31 protein 0.017 0.0816 0.2072
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0 0.5
Leishmania major guanosine monophosphate reductase 0.0677 0.3936 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0085 0.0289 0.0735
Loa Loa (eye worm) hypothetical protein 0.0039 0.001 0.0025
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0099 0.0376 0.0955
Loa Loa (eye worm) intermediate filament protein 0.0085 0.0289 0.0735
Schistosoma mansoni intermediate filament proteins 0.0085 0.0289 0.0735
Loa Loa (eye worm) hypothetical protein 0.0128 0.0556 0.1412

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.7 nM Displacement of [3H]PGE2 from human EP3 receptor ChEMBL. 19022669
IC50 (binding) = 33.2 nM Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum ChEMBL. 19022669

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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