Detailed information for compound 49204

Basic information

Technical information
  • TDR Targets ID: 49204
  • Name: pyridin-3-yl N-(2-chloroethyl)-N-nitrosocarba mate
  • MW: 229.62 | Formula: C8H8ClN3O3
  • H donors: 0 H acceptors: 3 LogP: 0.91 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCCN(C(=O)Oc1cccnc1)N=O
  • InChi: 1S/C8H8ClN3O3/c9-3-5-12(11-14)8(13)15-7-2-1-4-10-6-7/h1-2,4,6H,3,5H2
  • InChiKey: VLNZLFWCMSRDQI-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-pyridyl N-(2-chloroethyl)-N-nitroso-carbamate
  • N-(2-chloroethyl)-N-nitrosocarbamic acid 3-pyridyl ester
  • pyridin-3-yl N-(2-chloroethyl)-N-nitroso-carbamate
  • N-(2-chloroethyl)-N-nitroso-carbamic acid 3-pyridyl ester

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 ERG2 and Sigma1 receptor like protein 0.0369 0.0569 1
Entamoeba histolytica hypothetical protein 0.0347 0.0501 0.5
Loa Loa (eye worm) PXA domain-containing protein 0.0347 0.0501 0.0501
Trypanosoma brucei C-8 sterol isomerase, putative 0.0369 0.0569 0.5
Schistosoma mansoni serine/threonine protein kinase 0.3355 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.0525 0.1064 0.0592
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.3355 1 1
Echinococcus multilocularis G protein coupled receptor kinase 1 0.3007 0.8904 0.8846
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0369 0.0569 0.5
Echinococcus multilocularis beta adrenergic receptor kinase 0.3355 1 1
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0347 0.0501 0.5
Schistosoma mansoni serine/threonine protein kinase 0.3355 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0525 0.1064 0.0592
Loa Loa (eye worm) hypothetical protein 0.0347 0.0501 0.0501
Loa Loa (eye worm) RGS-3 protein 0.0347 0.0501 0.0501
Trichomonas vaginalis conserved hypothetical protein 0.0347 0.0501 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0355 0.0528 0.0028
Loa Loa (eye worm) hypothetical protein 0.0347 0.0501 0.0501
Loa Loa (eye worm) hypothetical protein 0.0347 0.0501 0.0501
Trichomonas vaginalis conserved hypothetical protein 0.0347 0.0501 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0347 0.0501 0.5
Echinococcus granulosus G protein coupled receptor kinase 1 0.3007 0.8904 0.8846
Loa Loa (eye worm) hypothetical protein 0.0347 0.0501 0.0501
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0355 0.0528 0.0528
Trichomonas vaginalis conserved hypothetical protein 0.0347 0.0501 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0347 0.0501 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0347 0.0501 0.5
Loa Loa (eye worm) hypothetical protein 0.0369 0.0569 0.0569
Loa Loa (eye worm) hypothetical protein 0.0347 0.0501 0.0501
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0355 0.0528 0.39
Loa Loa (eye worm) hypothetical protein 0.0347 0.0501 0.0501
Entamoeba histolytica hypothetical protein 0.0347 0.0501 0.5
Leishmania major C-8 sterol isomerase-like protein 0.0369 0.0569 0.5
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0347 0.0501 0.0501
Entamoeba histolytica hypothetical protein 0.0347 0.0501 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 3 ug ml-1 In vitro cytotoxicity of the compound was evaluated againstrenal CAKI-1 cells; 3 x 10E1 ChEMBL. 10780904
IC50 (functional) > 3 ug ml-1 In vitro cytotoxicity of the compound was evaluated againstcolon DLD-1 cells; 3 x 10E1 ChEMBL. 10780904
IC50 (functional) > 3 ug ml-1 In vitro cytotoxicity of the compound was evaluated againstlung NCI-H23 cells; 3 x 10E1 ChEMBL. 10780904
IC50 (functional) > 3 ug ml-1 In vitro cytotoxicity of the compound was evaluated againstmelanoma SK-MEL-28 cells; 3 x 10E1 ChEMBL. 10780904
IC50 (functional) > 3 ug ml-1 In vitro cytotoxicity of the compound was evaluated againstCNS SNB-7 cells; 3 x 10E1 ChEMBL. 10780904
IC50 (functional) > 3 ug ml-1 In vitro cytotoxicity of the compound was evaluated againstrenal CAKI-1 cells; 3 x 10E1 ChEMBL. 10780904
IC50 (functional) > 3 ug ml-1 In vitro cytotoxicity of the compound was evaluated againstcolon DLD-1 cells; 3 x 10E1 ChEMBL. 10780904
IC50 (functional) > 3 ug ml-1 In vitro cytotoxicity of the compound was evaluated againstlung NCI-H23 cells; 3 x 10E1 ChEMBL. 10780904
IC50 (functional) > 3 ug ml-1 In vitro cytotoxicity of the compound was evaluated againstmelanoma SK-MEL-28 cells; 3 x 10E1 ChEMBL. 10780904
IC50 (functional) > 3 ug ml-1 In vitro cytotoxicity of the compound was evaluated againstCNS SNB-7 cells; 3 x 10E1 ChEMBL. 10780904

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 10780904

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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