Detailed information for compound 1751649

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 297.297 | Formula: C15H17F2NO3
  • H donors: 0 H acceptors: 2 LogP: 2.58 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1(C)CCCN1C(=O)c1c(F)cccc1F
  • InChi: 1S/C15H17F2NO3/c1-3-21-14(20)15(2)8-5-9-18(15)13(19)12-10(16)6-4-7-11(12)17/h4,6-7H,3,5,8-9H2,1-2H3
  • InChiKey: RONFRKSEQUZHQN-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
Loa Loa (eye worm) hypothetical protein 0.0742 0.1248 0.2941
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1808 0.3909 0.3909
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0742 0.1248 0.2384
Loa Loa (eye worm) hypothetical protein 0.0742 0.1248 0.2941
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0742 0.1248 0.2384
Loa Loa (eye worm) carbonic anhydrase 3 0.1808 0.3909 1
Loa Loa (eye worm) hypothetical protein 0.0742 0.1248 0.2941
Trypanosoma brucei carbonic anhydrase-like protein 0.1808 0.3909 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.2412 0.5415 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0742 0.1248 0.2384
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1808 0.3909 0.5
Schistosoma mansoni integrin alpha 0.0539 0.0743 0.0743
Trichomonas vaginalis conserved hypothetical protein 0.1837 0.3982 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0742 0.1248 0.2384
Toxoplasma gondii hypothetical protein 0.0742 0.1248 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0742 0.1248 0.2384
Echinococcus multilocularis carbonic anhydrase II 0.1808 0.3909 1
Schistosoma mansoni carbonic anhydrase-related 0.0742 0.1248 0.1248
Echinococcus granulosus integrin beta 2 0.0545 0.0757 0.1938
Loa Loa (eye worm) integrin beta-2 0.0736 0.1234 0.2903
Trichomonas vaginalis conserved hypothetical protein 0.1837 0.3982 0.5
Schistosoma mansoni integrin beta subunit 0.0434 0.0478 0.0478
Schistosoma mansoni carbonic anhydrase 0.0742 0.1248 0.1248
Schistosoma mansoni hypothetical protein 0.0742 0.1248 0.1248
Loa Loa (eye worm) integrin alpha pat-2 0.0832 0.1472 0.3534
Loa Loa (eye worm) hypothetical protein 0.0424 0.0453 0.0833
Brugia malayi Integrin alpha pat-2 precursor 0.0539 0.0743 0.0938
Echinococcus granulosus carbonic anhydrase 0.0742 0.1248 0.3192
Echinococcus multilocularis integrin alpha 3 0.0414 0.0428 0.1096
Echinococcus granulosus carbonic anhydrase 0.0742 0.1248 0.3192
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.4249 1 0.5
Schistosoma mansoni carbonic anhydrase 0.4249 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0742 0.1248 0.2941
Echinococcus granulosus carbonic anhydrase II 0.1808 0.3909 1
Echinococcus multilocularis carbonic anhydrase 0.0742 0.1248 0.3192
Plasmodium falciparum carbonic anhydrase 0.0742 0.1248 0.5
Leishmania major carbonic anhydrase family protein, putative 0.4249 1 1
Echinococcus multilocularis integrin beta 2 0.0545 0.0757 0.1938
Echinococcus granulosus integrin alpha 3 0.0414 0.0428 0.1096
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1808 0.3909 1
Echinococcus granulosus carbonic anhydrase 0.0742 0.1248 0.3192
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1808 0.3909 0.3909
Echinococcus multilocularis carbonic anhydrase 0.0742 0.1248 0.3192
Schistosoma mansoni carbonic anhydrase-related 0.0742 0.1248 0.1248
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1808 0.3909 0.5
Echinococcus multilocularis carbonic anhydrase 0.0742 0.1248 0.3192
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1808 0.3909 1
Schistosoma mansoni carbonic anhydrase-related 0.0742 0.1248 0.1248
Brugia malayi Integrin beta pat-3 precursor 0.0736 0.1234 0.2343
Mycobacterium ulcerans carbonic anhydrase 0.4249 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1808 0.3909 1
Loa Loa (eye worm) hypothetical protein 0.0408 0.0415 0.0731

Activities

Activity type Activity value Assay description Source 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

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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