Detailed information for compound 426802

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 185.22 | Formula: C9H15NO3
  • H donors: 0 H acceptors: 2 LogP: 0.26 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1(C)C(C)CC=[N+]1[O-]
  • InChi: 1S/C9H15NO3/c1-4-13-8(11)9(3)7(2)5-6-10(9)12/h6-7H,4-5H2,1-3H3
  • InChiKey: PEMZETWEICVBMR-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
Echinococcus multilocularis carbonic anhydrase II 0.4197 0.9217 1
Trichomonas vaginalis conserved hypothetical protein 0.4537 1 0.5
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.1724 0.3515 0.5311
Echinococcus granulosus carbonic anhydrase 0.1766 0.3612 0.3871
Leishmania major carbonic anhydrase-like protein 0.4197 0.9217 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1766 0.3612 0.3871
Leishmania major carbonic anhydrase family protein, putative 0.3391 0.7358 0.7935
Loa Loa (eye worm) hypothetical protein 0.1766 0.3612 0.3871
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1766 0.3612 0.3871
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.4197 0.9217 0.5
Echinococcus multilocularis carbonic anhydrase 0.1766 0.3612 0.3871
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.4197 0.9217 1
Echinococcus granulosus geminin 0.0364 0.038 0.0336
Brugia malayi Putative carbonic anhydrase 5 precursor 0.4197 0.9217 1
Schistosoma mansoni carbonic anhydrase-related 0.1766 0.3612 0.3658
Loa Loa (eye worm) hypothetical protein 0.2345 0.4945 0.5329
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.4197 0.9217 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1766 0.3612 0.3871
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.4197 0.9217 1
Trichomonas vaginalis conserved hypothetical protein 0.4537 1 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.1897 0.3914 0.5926
Echinococcus granulosus carbonic anhydrase 0.1766 0.3612 0.3871
Onchocerca volvulus 0.02 0 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.3043 0.6556 1
Plasmodium falciparum carbonic anhydrase 0.1766 0.3612 0.5
Schistosoma mansoni carbonic anhydrase-related 0.1766 0.3612 0.3658
Loa Loa (eye worm) carbonic anhydrase 3 0.4197 0.9217 1
Toxoplasma gondii hypothetical protein 0.1766 0.3612 0.5
Echinococcus multilocularis geminin 0.0364 0.038 0.0336
Schistosoma mansoni carbonic anhydrase 0.1766 0.3612 0.3658
Echinococcus granulosus carbonic anhydrase 0.1766 0.3612 0.3871
Schistosoma mansoni carbonic anhydrase 0.3391 0.7358 0.7897
Schistosoma mansoni carbonic anhydrase-related 0.1766 0.3612 0.3658
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.4197 0.9217 1
Schistosoma mansoni hypothetical protein 0.1766 0.3612 0.3658
Onchocerca volvulus Putative sulfate transporter 0.02 0 0.5
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.3391 0.7358 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1766 0.3612 0.3871
Echinococcus granulosus carbonic anhydrase II 0.4197 0.9217 1
Entamoeba histolytica carbonic anhydrase, putative 0.3391 0.7358 0.5
Echinococcus multilocularis carbonic anhydrase 0.1766 0.3612 0.3871
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.4197 0.9217 0.5
Echinococcus multilocularis carbonic anhydrase 0.1766 0.3612 0.3871
Trypanosoma brucei carbonic anhydrase-like protein 0.4197 0.9217 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1766 0.3612 0.3871
Loa Loa (eye worm) hypothetical protein 0.1766 0.3612 0.3871
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1766 0.3612 0.3871

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) 0 Cytotoxicity in primary rat hepatocytes assessed as increase in LDH release after 24 hrs ChEMBL. 17804223
Activity (functional) < 25 % Cytotoxicity against human SW480 cells at 50 mM after 24 hrs ChEMBL. 17804223
Activity (functional) < 25 % Cytotoxicity against human SW480 cells at 50 mM after 24 hrs ChEMBL. 17804223
Activity (ADMET) = 60 % Cytotoxicity in primary rat hepatocytes assessed as decrease in number of hepatocytes after 24 hrs ChEMBL. 17804223
LD50 (functional) = 142 mM Cytotoxicity against human SW480 cells after 24 hrs ChEMBL. 17804223
LD50 (functional) = 142 mM Cytotoxicity against human SW480 cells after 24 hrs ChEMBL. 17804223
LogP = 1.34 Partition coefficient, log P of the compound ChEMBL. 17336073

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

No external resources registered for this compound

Bibliographic References

2 literature references were collected for this gene.

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