Detailed information for compound 173352

Basic information

Technical information
  • TDR Targets ID: 173352
  • Name: (4-methoxyphenyl)-[2-methyl-1-[2-(1-oxo-1,4-t hiazinan-4-yl)ethyl]indol-3-yl]methanone
  • MW: 410.529 | Formula: C23H26N2O3S
  • H donors: 0 H acceptors: 2 LogP: 3.55 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)c1c(C)n(c2c1cccc2)CCN1CC[S+](CC1)[O-]
  • InChi: 1S/C23H26N2O3S/c1-17-22(23(26)18-7-9-19(28-2)10-8-18)20-5-3-4-6-21(20)25(17)12-11-24-13-15-29(27)16-14-24/h3-10H,11-16H2,1-2H3
  • InChiKey: UGTGUEFUEWZQJW-UHFFFAOYSA-N  

Network

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Synonyms

  • (4-methoxyphenyl)-[2-methyl-1-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-indolyl]methanone
  • [1-[2-(1-keto-1,4-thiazinan-4-yl)ethyl]-2-methyl-indol-3-yl]-(4-methoxyphenyl)methanone

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
Plasmodium falciparum NIMA related kinase 4 0.1722 1 1
Trichomonas vaginalis CAMK family protein kinase 0.1722 1 1
Schistosoma mansoni serine/threonine protein kinase 0.1722 1 1
Plasmodium vivax serine/threonine-protein kinase NEK4, putative 0.1722 1 1
Leishmania major protein kinase, putative,serine/threonine-protein kinase Nek1, putative 0.1722 1 1
Toxoplasma gondii NEK kinase 0.1722 1 1
Trypanosoma cruzi NIMA-related kinase, putative 0.1722 1 1
Loa Loa (eye worm) hypothetical protein 0.0972 0.5309 0.9051
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0813 0.4313 0.5
Trichomonas vaginalis CAMK family protein kinase 0.1722 1 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0813 0.4313 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0813 0.4313 0.5
Trypanosoma brucei Serine/threonine-protein kinase NEK16, putative 0.1722 1 1
Trichomonas vaginalis hypothetical protein 0.0813 0.4313 0.4313
Trichomonas vaginalis STE family protein kinase 0.1722 1 1
Trypanosoma brucei Serine/threonine-protein kinase NEK11, putative 0.1722 1 1
Trypanosoma brucei NIMA-related protein kinase 0.1722 1 1
Trichomonas vaginalis CAMK family protein kinase 0.1722 1 1
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.1095 0.6081 0.6252
Plasmodium vivax serine/threonine-protein kinase Nek1, putative 0.1722 1 1
Leishmania major protein kinase, putative 0.1722 1 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.1095 0.6081 0.6252
Echinococcus granulosus serine:threonine protein kinase Nek1 0.1678 0.9726 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0813 0.4313 0.5
Leishmania major serine/threonine-protein kinase, putative 0.1722 1 1
Plasmodium falciparum NIMA related kinase 2 0.1722 1 1
Toxoplasma gondii NEK kinase 0.1722 1 1
Trichomonas vaginalis CAMK family protein kinase 0.1722 1 1
Giardia lamblia Kinase, NEK 0.1722 1 0.5
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0813 0.4313 0.5
Trypanosoma cruzi Serine/threonine-protein kinase NEK11, putative 0.1722 1 1
Trypanosoma cruzi protein kinase, putative 0.1678 0.9726 0.9726
Toxoplasma gondii NEK kinase 0.1722 1 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.1095 0.6081 1
Trypanosoma cruzi Serine/threonine-protein kinase NEK16, putative 0.1722 1 1
Echinococcus multilocularis serine:threonine protein kinase Nek1 0.1678 0.9726 1
Trypanosoma cruzi Serine/threonine-protein kinase NEK11, putative 0.1722 1 1
Loa Loa (eye worm) hypothetical protein 0.1061 0.5866 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = -24 % Concentration of compound required to inhibit 50% of [3H]-WIN- 55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes. ChEMBL. 7636873
Inhibition (binding) = -24 % Concentration of compound required to inhibit 50% of [3H]-WIN- 55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes. ChEMBL. 7636873

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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