Detailed information for compound 1101810

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 396.91 | Formula: C23H25ClN2O2
  • H donors: 0 H acceptors: 2 LogP: 5.27 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c(CN(CC)CC)nc2c(c1c1ccccc1)cc(cc2)Cl
  • InChi: 1S/C23H25ClN2O2/c1-4-26(5-2)15-20-22(23(27)28-6-3)21(16-10-8-7-9-11-16)18-14-17(24)12-13-19(18)25-20/h7-14H,4-6,15H2,1-3H3
  • InChiKey: TYLAIYTXWCPBMX-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
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0209505 0.0803349 1
Plasmodium falciparum carbonic anhydrase 0.0113455 0.0339312 0.5
Echinococcus granulosus carbonic anhydrase 0.0113455 0.0339312 0.0284395
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0113455 0.0339312 0.422372
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0166577 0.0595955 0.463809
Trypanosoma brucei carbonic anhydrase-like protein 0.0209505 0.0803349 1
Loa Loa (eye worm) hypothetical protein 0.0113455 0.0339312 0.422372
Echinococcus granulosus carbonic anhydrase 0.0113455 0.0339312 0.0284395
Echinococcus multilocularis carbonic anhydrase 0.0113455 0.0339312 0.243144
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0166577 0.0595955 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0166577 0.0595955 0.0542497
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0209505 0.0803349 0.642129
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0166577 0.0595955 0.463809
Toxoplasma gondii hypothetical protein 0.0113455 0.0339312 1
Schistosoma mansoni hypothetical protein 0.0113455 0.0339312 0.243144
Echinococcus multilocularis carbonic anhydrase 0.0113455 0.0339312 0.243144
Loa Loa (eye worm) prolyl oligopeptidase 0.0166577 0.0595955 0.741838
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0113455 0.0339312 0.422372
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0209505 0.0803349 1
Schistosoma mansoni carbonic anhydrase-related 0.0113455 0.0339312 0.243144
Schistosoma mansoni carbonic anhydrase-related 0.0113455 0.0339312 0.243144
Brugia malayi prolyl oligopeptidase family protein 0.00549214 0.00565244 0.0703609
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0157919 0.0554125 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0209505 0.0803349 0.642129
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0295658 0.121957 1
Echinococcus granulosus carbonic anhydrase II 0.0209505 0.0803349 0.075107
Echinococcus multilocularis carbonic anhydrase II 0.0209505 0.0803349 0.642129
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0113455 0.0339312 0.422372
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0295658 0.121957 1
Echinococcus granulosus Solute carrier family 22 5 0.21131 1 1
Loa Loa (eye worm) hypothetical protein 0.0113455 0.0339312 0.422372
Loa Loa (eye worm) carbonic anhydrase 3 0.0209505 0.0803349 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0113455 0.0339312 0.422372
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0209505 0.0803349 1
Leishmania major carbonic anhydrase-like protein 0.0209505 0.0803349 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0209505 0.0803349 1
Brugia malayi prolyl oligopeptidase family protein 0.0166577 0.0595955 0.741838
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0295658 0.121957 0.116966
Echinococcus granulosus carbonic anhydrase 0.0113455 0.0339312 0.0284395
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0113455 0.0339312 0.422372
Echinococcus multilocularis carbonic anhydrase 0.0113455 0.0339312 0.243144
Schistosoma mansoni carbonic anhydrase-related 0.0113455 0.0339312 0.243144
Schistosoma mansoni carbonic anhydrase 0.0113455 0.0339312 0.243144
Loa Loa (eye worm) hypothetical protein 0.0113455 0.0339312 0.422372
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0209505 0.0803349 1
Mycobacterium ulcerans epoxide hydrolase EphA 0.0157919 0.0554125 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0113455 0.0339312 0.422372

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 11.6 uM Trypanocidal activity against epimastigote form of Trypanosoma cruzi assessed as [3H]thymidine uptake after 72 hrs by liquid scintillation counter ChEMBL. 21664012
IC50 (functional) = 33 uM Trypanocidal activity against intracellular amastigotes form of Trypanosoma cruzi expressing beta-galactosidase infected in mouse J774 cells on day 7 ChEMBL. 21664012
IC50 (functional) = 42.6 uM Trypanocidal activity against bloodstream trypomastigote form of Trypanosoma cruzi after 24 hrs ChEMBL. 21664012

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 21664012

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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