Detailed information for compound 69662

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 462.966 | Formula: C24H31ClN2O5
  • H donors: 1 H acceptors: 2 LogP: 3.42 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCO/C(=C/1\C(=NC(=C(C1c1ccccc1Cl)C(=O)OC)C)COCCN1CCCC1)/O
  • InChi: 1S/C24H31ClN2O5/c1-4-32-24(29)22-19(15-31-14-13-27-11-7-8-12-27)26-16(2)20(23(28)30-3)21(22)17-9-5-6-10-18(17)25/h5-6,9-10,21,29H,4,7-8,11-15H2,1-3H3/b24-22+
  • InChiKey: XGOLKEZBXQBZSX-ZNTNEXAZSA-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 hypothetical protein 0.0439 0.0741 0.0263
Brugia malayi Carboxylesterase family protein 0.2195 0.722 0.7077
Brugia malayi Carboxylesterase family protein 0.2195 0.722 0.7077
Echinococcus multilocularis acetylcholinesterase 0.2195 0.722 0.7077
Trichomonas vaginalis spcc417.12 protein, putative 0.0371 0.0491 0.5
Echinococcus multilocularis carboxylesterase 5A 0.2195 0.722 0.7077
Onchocerca volvulus 0.0371 0.0491 0.5
Loa Loa (eye worm) carboxylesterase 0.2195 0.722 0.7077
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0371 0.0491 0.0491
Echinococcus granulosus stromal interaction molecule 1 0.0439 0.0741 0.0263
Onchocerca volvulus 0.0371 0.0491 0.5
Echinococcus granulosus acetylcholinesterase 0.2195 0.722 0.7077
Mycobacterium ulcerans carboxylesterase, LipT 0.0371 0.0491 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0371 0.0491 0.0491
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0371 0.0491 0.5
Loa Loa (eye worm) hypothetical protein 0.0439 0.0741 0.0263
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0371 0.0491 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0371 0.0491 0.0491
Loa Loa (eye worm) hypothetical protein 0.2195 0.722 0.7077
Loa Loa (eye worm) acetylcholinesterase 1 0.2195 0.722 0.7077
Schistosoma mansoni Protein orai-1 0.2948 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0371 0.0491 0.5
Echinococcus multilocularis acetylcholinesterase 0.2195 0.722 0.7077
Schistosoma mansoni Protein orai-1 0.2948 1 1
Echinococcus multilocularis calcium release activated calcium channel 0.2948 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0371 0.0491 0.0491
Onchocerca volvulus 0.0371 0.0491 0.5
Echinococcus granulosus acetylcholinesterase 0.2195 0.722 0.7077
Loa Loa (eye worm) hypothetical protein 0.2948 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0371 0.0491 0.5
Echinococcus granulosus carboxylesterase 5A 0.2195 0.722 0.7077
Schistosoma mansoni acetylcholinesterase 0.0371 0.0491 0.0491
Onchocerca volvulus 0.0371 0.0491 0.5
Schistosoma mansoni gliotactin 0.0371 0.0491 0.0491
Onchocerca volvulus 0.0371 0.0491 0.5
Echinococcus multilocularis stromal interaction molecule 1 0.0439 0.0741 0.0263
Echinococcus granulosus calcium release activated calcium channel 0.2948 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0371 0.0491 0.0491
Loa Loa (eye worm) hypothetical protein 0.2195 0.722 0.7077
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2195 0.722 0.722

Activities

Activity type Activity value Assay description Source Reference
-Log IC25 (functional) = 7.7 Negative inotropy measured as the concentration required to depress contraction in the isolated Langendorff-perfused guinea pig heart by 25% ChEMBL. 2943898
-Log IC50 (functional) = 7.9 In vitro calcium antagonist activity was assessed against calcium induced constriction of potassium-depolarized rat aorta ChEMBL. 2943898

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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