Detailed information for compound 1750224

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.388 | Formula: C17H17F3N2O4S
  • H donors: 3 H acceptors: 4 LogP: 2.11 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@H](C[C@@H]1O)c1scc(n1)C(=O)NCc1cccc(c1)C(F)(F)F
  • InChi: 1S/C17H17F3N2O4S/c18-17(19,20)10-3-1-2-9(4-10)6-21-15(25)11-8-27-16(22-11)13-5-12(24)14(7-23)26-13/h1-4,8,12-14,23-24H,5-7H2,(H,21,25)/t12-,13+,14+/m0/s1
  • InChiKey: IWAHHDAWUJFZIC-BFHYXJOUSA-N  


Substructure search Similarity search

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
Echinococcus multilocularis musashi 0.003 0.0311 0.0805
Leishmania major dihydroorotate dehydrogenase 0.0524 1 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0524 1 0.5
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0026 0.0241 0.0151
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.0241 0.013
Echinococcus granulosus lamin 0.003 0.0311 0.0805
Loa Loa (eye worm) hypothetical protein 0.0014 0.0011 0.0342
Mycobacterium ulcerans hypothetical protein 0.0026 0.0241 0.013
Loa Loa (eye worm) hypothetical protein 0.0019 0.0112 0.3595
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0041 0.1333
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.0241 0.013
Onchocerca volvulus 0.003 0.0311 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0524 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0112 0.3595
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0205 0.374 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0311 1
Echinococcus granulosus intermediate filament protein 0.003 0.0311 0.0805
Onchocerca volvulus 0.003 0.0311 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0019 0.0112 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0241 0.7744
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0205 0.374 0.5
Plasmodium falciparum dihydroorotate dehydrogenase 0.0524 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0311 0.0271
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0026 0.0241 0.0151
Loa Loa (eye worm) hypothetical protein 0.0029 0.03 0.9658
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0241 0.02
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0241 0.02
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0241 0.013
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0524 1 0.5
Schistosoma mansoni dihydroorotate dehydrogenase 0.0524 1 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0524 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0112 0.3595
Echinococcus multilocularis lamin 0.003 0.0311 0.0805
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0524 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0205 0.374 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0524 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0241 0.7744
Brugia malayi Zinc finger, C2H2 type family protein 0.0205 0.374 0.3714
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0205 0.374 1
Echinococcus multilocularis lamin dm0 0.003 0.0311 0.0805
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0205 0.374 0.5
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0205 0.374 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.0241 0.013
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0241 0.013
Loa Loa (eye worm) hypothetical protein 0.003 0.0311 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.0112 0.0021
Loa Loa (eye worm) hypothetical protein 0.0026 0.0241 0.7744
Loa Loa (eye worm) hypothetical protein 0.0019 0.0112 0.3595
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0205 0.374 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0205 0.374 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0524 1 1
Brugia malayi intermediate filament protein 0.003 0.0311 0.0271
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0205 0.374 0.5
Loa Loa (eye worm) intermediate filament protein 0.003 0.0311 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0241 0.013
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0524 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0524 1 1
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0524 1 1
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0241 0.02
Echinococcus granulosus lamin dm0 0.003 0.0311 0.0805
Loa Loa (eye worm) hypothetical protein 0.0019 0.0112 0.3595
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0205 0.374 0.5
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0524 1 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.0241 0.013
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0205 0.374 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) 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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