Detailed information for compound 146162

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 274.315 | Formula: C15H18N2O3
  • H donors: 2 H acceptors: 3 LogP: 1 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)NC1[C@H](O)C(C)(C)Oc2c1cc(cc2)C#N
  • InChi: 1S/C15H18N2O3/c1-4-12(18)17-13-10-7-9(8-16)5-6-11(10)20-15(2,3)14(13)19/h5-7,13-14,19H,4H2,1-3H3,(H,17,18)/t13?,14-/m0/s1
  • InChiKey: HBTPXXIPMVUPPG-KZUDCZAMSA-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
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.015 0.2965 0.2965
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0034 0.0014 0.0014
Loa Loa (eye worm) carbonic anhydrase 3 0.015 0.2965 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0101 0.1731 0.1731
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.015 0.2965 0.5
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0144 0.2825 0.953
Echinococcus multilocularis microtubule associated protein 2 0.0294 0.6645 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.015 0.2965 1
Brugia malayi proprotein convertase 2 0.0089 0.1423 0.4777
Schistosoma mansoni microtubule-associated protein tau 0.0294 0.6645 0.6645
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0086 0.1348 0.4773
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0034 0.0014 0.0002
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0086 0.1348 0.2029
Giardia lamblia High cysteine membrane protein Group 2 0.0053 0.0491 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0034 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.0144 0.2825 0.953
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0144 0.2825 0.2825
Echinococcus granulosus furin 0.0142 0.2772 0.4171
Loa Loa (eye worm) hypothetical protein 0.0034 0.0014 0.0048
Echinococcus granulosus microtubule associated protein 2 0.0294 0.6645 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0034 0.0014 0.0002
Schistosoma mansoni carbonic anhydrase-related 0.0034 0.0014 0.0014
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0125 0.2324 0.3498
Brugia malayi celfurPC protein 0.0115 0.207 0.6968
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.026 0.5772 0.8686
Echinococcus granulosus carbonic anhydrase 0.0034 0.0014 0.0021
Brugia malayi endoprotease bli-4 precursor 0.0142 0.2772 0.9346
Onchocerca volvulus 0.0034 0.0014 0.5
Loa Loa (eye worm) hypothetical protein 0.0142 0.2772 0.9349
Loa Loa (eye worm) hypothetical protein 0.0068 0.0869 0.2931
Loa Loa (eye worm) hypothetical protein 0.0034 0.0014 0.0048
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0144 0.2825 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.015 0.2965 1
Echinococcus multilocularis carbonic anhydrase 0.0034 0.0014 0.0021
Toxoplasma gondii hypothetical protein 0.0034 0.0014 0.0003
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.015 0.2965 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0034 0.0014 0.0014
Plasmodium falciparum plasmepsin VI 0.0144 0.2825 1
Schistosoma mansoni carbonic anhydrase 0.0034 0.0014 0.0014
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0034 0.0014 0.0014
Echinococcus multilocularis thyroid hormone receptor alpha 0.0135 0.258 0.3882
Echinococcus multilocularis carbonic anhydrase 0.0034 0.0014 0.0021
Toxoplasma gondii melibiase subfamily protein 0.0101 0.1731 0.6109
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0034 0.0014 0.0002
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0144 0.2825 0.4252
Onchocerca volvulus 0.0034 0.0014 0.5
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0101 0.1731 0.2606
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0034 0.0014 0.0014
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0101 0.1731 0.1731
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0034 0.0014 0.0046
Leishmania major carbonic anhydrase-like protein 0.015 0.2965 0.5
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0101 0.1731 0.2606
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.026 0.5772 0.5772
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0034 0.0014 0.0014
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0144 0.2825 1
Schistosoma mansoni memapsin-2 (A01 family) 0.0034 0.0014 0.0014
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0101 0.1731 0.1731
Echinococcus granulosus carbonic anhydrase II 0.015 0.2965 0.4462
Brugia malayi Melibiase family protein 0.0068 0.0869 0.2899
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0068 0.0869 0.0869
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0086 0.1348 0.2029
Schistosoma mansoni thyroid hormone receptor 0.0135 0.258 0.258
Echinococcus granulosus carbonic anhydrase 0.0034 0.0014 0.0021
Echinococcus granulosus neuroendocrine convertase 2 0.0089 0.1423 0.2142
Echinococcus granulosus thyrotropin releasing hormone receptor 0.026 0.5772 0.8686
Echinococcus multilocularis carbonic anhydrase 0.0034 0.0014 0.0021
Echinococcus multilocularis neuroendocrine convertase 2 0.0089 0.1423 0.2142
Schistosoma mansoni cathepsin D (A01 family) 0.0425 1 1
Loa Loa (eye worm) endoprotease bli-4 0.0142 0.2772 0.9349
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0034 0.0014 0.0014
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0068 0.0869 0.3076
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0101 0.1731 0.1731
Schistosoma mansoni thyroid hormone receptor 0.0135 0.258 0.258
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0034 0.0014 0.0002
Plasmodium vivax aspartyl proteinase, putative 0.0144 0.2825 1
Toxoplasma gondii aspartyl protease ASP1 0.0144 0.2825 1
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0144 0.2825 0.4252
Schistosoma mansoni hypothetical protein 0.0125 0.2324 0.2324
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0068 0.0869 0.0869
Schistosoma mansoni hypothetical protein 0.0034 0.0014 0.0014
Plasmodium falciparum plasmepsin II 0.0144 0.2825 1
Schistosoma mansoni furin-1 (S08 family) 0.0062 0.0721 0.0721
Brugia malayi Putative carbonic anhydrase 5 precursor 0.015 0.2965 1
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0101 0.1731 0.2606
Echinococcus multilocularis carbonic anhydrase II 0.015 0.2965 0.4462
Echinococcus multilocularis 0.0115 0.207 0.3115
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0125 0.2324 0.3498
Schistosoma mansoni carbonic anhydrase-related 0.0034 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.0034 0.0014 0.0048
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0034 0.0014 0.0048
Brugia malayi neuroendocrine convertase 1 precursor 0.0089 0.1423 0.4777
Plasmodium falciparum plasmepsin IV 0.0144 0.2825 1
Schistosoma mansoni carbonic anhydrase-related 0.0034 0.0014 0.0014
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0034 0.0014 0.0002
Loa Loa (eye worm) aspartyl protease 6 0.0034 0.0014 0.0046
Plasmodium falciparum carbonic anhydrase 0.0034 0.0014 0.0003
Trypanosoma brucei carbonic anhydrase-like protein 0.015 0.2965 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.0014 0.0046
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0086 0.1348 0.4773
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0142 0.2772 0.2772
Loa Loa (eye worm) hypothetical protein 0.0056 0.0566 0.191
Plasmodium vivax plasmepsin IV, putative 0.0144 0.2825 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0034 0.0014 0.0014
Plasmodium falciparum plasmepsin I 0.0144 0.2825 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.015 0.2965 0.2965
Echinococcus granulosus carbonic anhydrase 0.0034 0.0014 0.0021
Loa Loa (eye worm) hypothetical protein 0.0034 0.0014 0.0046

Activities

Activity type Activity value Assay description Source Reference
Decrease in blood pressure (functional) = 10 % Systolic blood pressure at intervals from 1 to 6 h in groups of six rats after 0.3 mg/kg p.o. administration. ChEMBL. 2391705
Decrease in blood pressure (functional) = 29 % Systolic blood pressure was measured at intervals from 1 to 6 h in groups of six rats after oral administration of a dose of 1.0 mg/kg ChEMBL. 2391705

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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