Detailed information for compound 61415

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.948 | Formula: C23H29ClN3O3-
  • H donors: 0 H acceptors: 2 LogP: 4.24 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(CC(OC(=O)c1ccc2n(c1)c(=O)c1c(n2)ccc(c1)C(C)C)C)CC.[Cl-]
  • InChi: 1S/C23H29N3O3.ClH/c1-6-25(7-2)13-16(5)29-23(28)18-9-11-21-24-20-10-8-17(15(3)4)12-19(20)22(27)26(21)14-18;/h8-12,14-16H,6-7,13H2,1-5H3;1H/p-1
  • InChiKey: AORHDXYTXREWCW-UHFFFAOYSA-M  

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 Carboxylesterase family protein 0.0073 0.0577 0.0475
Toxoplasma gondii peptidylprolyl isomerase 0.0065 0 0.5
Trichomonas vaginalis rotamase, putative 0.0066 0.0107 0.0107
Echinococcus granulosus glycogen phosphorylase 0.021 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0577 0.0475
Echinococcus granulosus acetylcholinesterase 0.0073 0.0577 0.0475
Loa Loa (eye worm) hypothetical protein 0.0073 0.0577 0.0475
Trichomonas vaginalis conserved hypothetical protein 0.0066 0.0107 0.0107
Echinococcus multilocularis Glycosyl transferase, family 35 0.021 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0073 0.0577 0.0475
Schistosoma mansoni glycogen phosphorylase 0.021 1 1
Echinococcus granulosus carboxylesterase 5A 0.0073 0.0577 0.0475
Entamoeba histolytica glycogen phosphorylase, putative 0.021 1 1
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0091 0.1799 0.5
Onchocerca volvulus Glycogen phosphorylase homolog 0.021 1 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0073 0.0577 0.0475
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0091 0.1799 0.5
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0065 0 0.5
Entamoeba histolytica glycogenphosphorylase, putative 0.0091 0.1799 0.1799
Brugia malayi Carboxylesterase family protein 0.0073 0.0577 0.0475
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0065 0 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0065 0 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0065 0 0.5
Echinococcus multilocularis glycogen phosphorylase 0.021 1 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0091 0.1799 0.1799
Chlamydia trachomatis glycogen phosphorylase 0.021 1 0.5
Echinococcus granulosus glycogen phosphorylase 0.021 1 1
Echinococcus granulosus Glycosyl transferase family 35 0.021 1 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.021 1 1
Giardia lamblia Glycogen phosphorylase 0.021 1 0.5
Loa Loa (eye worm) carboxylesterase 0.0073 0.0577 0.0475
Schistosoma mansoni glycogen phosphorylase 0.021 1 1
Echinococcus multilocularis glycogen phosphorylase 0.021 1 1
Echinococcus multilocularis acetylcholinesterase 0.0073 0.0577 0.0475
Trichomonas vaginalis glycogen phosphorylase, putative 0.021 1 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0091 0.1799 0.1799
Entamoeba histolytica glycogen phosphorylase, putative 0.021 1 1
Echinococcus granulosus acetylcholinesterase 0.0073 0.0577 0.0475
Loa Loa (eye worm) glycogen phosphorylase 0.021 1 1
Schistosoma mansoni glycogen phosphorylase 0.0091 0.1799 0.171
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0073 0.0577 0.0475
Echinococcus multilocularis acetylcholinesterase 0.0073 0.0577 0.0475

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.00001 M Ability to prevent constrictions induced by SRS-A (slow reacting substance of anaphylaxis) in guinea pig ileum ChEMBL. 6313920

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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