Detailed information for compound 1588564

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 399.503 | Formula: C22H25NO4S
  • H donors: 0 H acceptors: 3 LogP: 3.96 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c1ccc(cc1)C)c1cccc(c1)C
  • InChi: 1S/C22H25NO4S/c1-4-27-22(24)19-10-13-21(18-7-5-6-17(3)14-18)23(15-19)28(25,26)20-11-8-16(2)9-12-20/h5-12,14,21H,4,13,15H2,1-3H3
  • InChiKey: NVTGJQKCFMPRNI-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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 N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase 0.0046 0.0031 0.0355
Schistosoma mansoni histone deacetylase hda2 0.0306 0.0678 0.7861
Trypanosoma brucei histone deacetylase, putative 0.0293 0.0647 0.7406
Plasmodium falciparum histone deacetylase 1 0.038 0.0863 1
Trypanosoma brucei histone deacetylase 1 0.038 0.0863 1
Echinococcus granulosus N acetylglucosaminyl phosphatidylinositol 0.0046 0.0031 0.0355
Echinococcus multilocularis N acetylglucosaminyl phosphatidylinositol 0.0046 0.0031 0.0355
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0038 0.0012 0.0144
Loa Loa (eye worm) hypothetical protein 0.0141 0.0269 0.3119
Brugia malayi histone deacetylase 11 0.0152 0.0295 0.342
Trichomonas vaginalis UDP-glucose 4-epimerase, putative 0.0051 0.0045 0.0172
Echinococcus multilocularis histone deacetylase 0.0293 0.0647 0.7498
Leishmania major histone deacetylase, putative 0.038 0.0863 1
Schistosoma mansoni histone deacetylase 4 5 0.0293 0.0647 0.7498
Schistosoma mansoni histone deacetylase 0.038 0.0863 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.038 0.0863 1
Loa Loa (eye worm) histone deacetylase 11 0.0152 0.0295 0.342
Brugia malayi histone deacetylase 1 (HD1) 0.038 0.0863 1
Toxoplasma gondii histone deacetylase HDAC3 0.038 0.0863 1
Brugia malayi Histone deacetylase 1 0.038 0.0863 1
Trypanosoma cruzi histone deacetylase, putative 0.0152 0.0295 0.3178
Plasmodium falciparum histone deacetylase 2 0.0293 0.0647 0.7406
Echinococcus multilocularis histone deacetylase 1 0.038 0.0863 1
Trichomonas vaginalis histone deacetylase, putative 0.038 0.0863 1
Loa Loa (eye worm) hypothetical protein 0.0152 0.0295 0.342
Brugia malayi Histone deacetylase family protein 0.0293 0.0647 0.7498
Trypanosoma cruzi histone deacetylase, putative 0.0152 0.0295 0.3178
Plasmodium vivax histone deacetylase, putative 0.0293 0.0647 0.7406
Entamoeba histolytica UDP-glucose 4-epimerase, putative 0.0051 0.0045 0.0172
Echinococcus granulosus histone deacetylase 7 0.0293 0.0647 0.7498
Echinococcus granulosus histone deacetylase 6 0.0293 0.0647 0.7498
Leishmania major histone deacetylase, putative 0.0293 0.0647 0.7406
Trypanosoma cruzi histone deacetylase 1, putative 0.038 0.0863 1
Trypanosoma cruzi UDP-galactose 4-epimerase, putative 0.0051 0.0045 0.0172
Schistosoma mansoni histone deacetylase 1 2 3 0.0152 0.0295 0.342
Echinococcus multilocularis histone deacetylase 7 0.0293 0.0647 0.7498
Schistosoma mansoni histone deacetylase 0.038 0.0863 1
Loa Loa (eye worm) UDP galactose 4'-epimerase 0.0051 0.0045 0.0521
Onchocerca volvulus 0.0038 0.0012 0.042
Plasmodium falciparum histone deacetylase, putative 0.0293 0.0647 0.7406
Loa Loa (eye worm) phosphatidylinositol glycan anchor biosynthesis protein 0.0046 0.0031 0.0355
Trichomonas vaginalis histone deacetylase, putative 0.038 0.0863 1
Trypanosoma brucei histone deacetylase 2 0.0152 0.0295 0.3178
Mycobacterium ulcerans mycothiol conjugate amidase Mca 0.4048 1 1
Loa Loa (eye worm) hypothetical protein 0.038 0.0863 1
Trichomonas vaginalis histone deacetylase, putative 0.038 0.0863 1
Toxoplasma gondii UDP-glucose 4-epimerase 0.0051 0.0045 0.0172
Trichomonas vaginalis histone deacetylase, putative 0.038 0.0863 1
Trichomonas vaginalis histone deacetylase, putative 0.038 0.0863 1
Trypanosoma cruzi histone deacetylase, putative 0.0293 0.0647 0.7406
Leishmania major histone deacetylase, putative 0.0293 0.0647 0.7406
Trypanosoma brucei histone deacetylase 4 0.0293 0.0647 0.7406
Toxoplasma gondii hypothetical protein 0.0084 0.0126 0.115
Brugia malayi UDP galactose 4'-epimerase 0.0051 0.0045 0.0521
Mycobacterium tuberculosis Mycothiol conjugate amidase Mca (mycothiol S-conjugate amidase) 0.4002 0.9887 1
Toxoplasma gondii histone deacetylase HDAC5 0.0152 0.0295 0.3178
Loa Loa (eye worm) histone deacetylase 0.0293 0.0647 0.7498
Echinococcus multilocularis histone deacetylase 6 0.0293 0.0647 0.7498
Brugia malayi Disco-interacting protein 2 homolog 0.0038 0.0012 0.0144
Brugia malayi Uncharacterized LmbE-like protein, COG2120 containing protein 0.0046 0.0031 0.0355
Echinococcus granulosus UDP glucose 4 epimerase 0.0051 0.0045 0.0521
Entamoeba histolytica histone deacetylase, putative 0.038 0.0863 1
Brugia malayi histone deacetylase 3 (HD3) 0.038 0.0863 1
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 0.0051 0.0045 0.0172
Loa Loa (eye worm) histone deacetylase 7A 0.0293 0.0647 0.7498
Loa Loa (eye worm) histone deacetylase 1 0.038 0.0863 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.038 0.0863 1
Toxoplasma gondii histone deacetylase HDAC1 0.0293 0.0647 0.7406
Trypanosoma brucei UDP-galactose 4-epimerase 0.0049 0.004 0.0118
Trichomonas vaginalis histone deacetylase, putative 0.038 0.0863 1
Trypanosoma cruzi UDP-galactose 4-epimerase 0.0051 0.0045 0.0172
Plasmodium vivax histone deacetylase, putative 0.0152 0.0295 0.3178
Trypanosoma cruzi histone deacetylase 1, putative 0.038 0.0863 1
Echinococcus granulosus histone deacetylase 0.0293 0.0647 0.7498
Echinococcus granulosus histone deacetylase 3 0.038 0.0863 1
Plasmodium vivax histone deacetylase 1, putative 0.038 0.0863 1
Onchocerca volvulus Histone deacetylase 10 homolog 0.0152 0.0295 1
Echinococcus multilocularis histone deacetylase 6 0.0293 0.0647 0.7498
Echinococcus multilocularis histone deacetylase 3 0.038 0.0863 1
Echinococcus granulosus histone deacetylase 1 0.038 0.0863 1
Giardia lamblia Histone deacetylase 0.038 0.0863 1
Leishmania major udp-glc 4-epimerase, putative 0.0049 0.004 0.0118
Echinococcus granulosus histone deacetylase 6 0.0293 0.0647 0.7498
Echinococcus granulosus histone deacetylase 8 0.0152 0.0295 0.342
Loa Loa (eye worm) hypothetical protein 0.0038 0.0012 0.0144
Echinococcus multilocularis UDP glucose 4 epimerase 0.0051 0.0045 0.0521
Schistosoma mansoni UDP-glucose 4-epimerase 0.0051 0.0045 0.0521
Echinococcus multilocularis histone deacetylase 6 0.0306 0.0678 0.7861
Brugia malayi Histone deacetylase family protein 0.0293 0.0647 0.7498
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.038 0.0863 1
Trypanosoma cruzi histone deacetylase, putative 0.0293 0.0647 0.7406
Echinococcus multilocularis disco interacting protein 2 0.0038 0.0012 0.0144
Toxoplasma gondii histone deacetylase HDAC4 0.0152 0.0295 0.3178
Leishmania major histone deacetylase, putative 0.038 0.0863 1
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 0.0051 0.0045 0.0172
Echinococcus multilocularis histone deacetylase 8 0.0152 0.0295 0.342
Trypanosoma brucei histone deacetylase 3 0.0293 0.0647 0.7406
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0084 0.0126 0.115
Loa Loa (eye worm) histone deacetylase 3 0.038 0.0863 1
Schistosoma mansoni histone deacetylase hda2 0.0152 0.0295 0.342
Plasmodium vivax histone deacetylase 2, putative 0.0293 0.0647 0.7406
Echinococcus granulosus disco interacting protein 2 0.0038 0.0012 0.0144
Loa Loa (eye worm) hypothetical protein 0.0154 0.03 0.3482
Toxoplasma gondii histone deacetylase HDAC2 0.038 0.0863 1
Trypanosoma cruzi histone deacetylase, putative 0.0293 0.0647 0.7406
Schistosoma mansoni histone deacetylase 4 5 0.0293 0.0647 0.7498
Echinococcus granulosus histone deacetylase 6 0.0306 0.0678 0.7861
Giardia lamblia UDP-glucose 4-epimerase 0.0049 0.004 0.0118

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference

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

No literature references available for this target.

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