Detailed information for compound 108880

Basic information

Technical information
  • TDR Targets ID: 108880
  • Name: (3-chlorophenyl) (1E)-N-(2-methylanilino)-2-o xopropanimidothioate
  • MW: 318.821 | Formula: C16H15ClN2OS
  • H donors: 1 H acceptors: 1 LogP: 5.79 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)S/C(=N/Nc1ccccc1C)/C(=O)C
  • InChi: 1S/C16H15ClN2OS/c1-11-6-3-4-9-15(11)18-19-16(12(2)20)21-14-8-5-7-13(17)10-14/h3-10,18H,1-2H3/b19-16+
  • InChiKey: VZSGHUBEQWTFSK-KNTRCKAVSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (3-chlorophenyl) (1E)-N-(2-methylanilino)-2-oxo-propanimidothioate
  • (1E)-N-(2-methylanilino)-2-oxopropanimidothioic acid (3-chlorophenyl) ester
  • (3-chlorophenyl) (1E)-N-[(2-methylphenyl)amino]-2-oxo-propanimidothioate
  • (1E)-2-keto-N-(o-toluidino)thiopropionimidic acid (3-chlorophenyl) ester
  • (1E)-1-(3-chlorophenyl)sulfanyl-1-[(2-methylphenyl)hydrazinylidene]propan-2-one
  • (1E)-1-(3-chlorophenyl)sulfanyl-1-[(2-methylphenyl)hydrazono]propan-2-one
  • (1E)-1-[(3-chlorophenyl)thio]-1-[(2-methylphenyl)hydrazono]propan-2-one
  • (1E)-1-[(3-chlorophenyl)thio]-1-[(2-methylphenyl)hydrazono]acetone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens corticotropin releasing hormone receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130760 All targets in OG5_130760
Schistosoma japonicum IPR001879,Hormone receptor, extracellular,domain-containing Get druggable targets OG5_130760 All targets in OG5_130760

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c corticotropin releasing hormone receptor 1 444 aa 445 aa 25.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0245 1 1
Leishmania major hypothetical protein, conserved 0.0138 0.4764 0.5
Brugia malayi Lipase family protein 0.0138 0.4764 0.4764
Onchocerca volvulus 0.0138 0.4764 0.5
Trichomonas vaginalis lipase containing protein, putative 0.0138 0.4764 0.5
Trypanosoma brucei lipase domain protein, putative 0.0138 0.4764 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0206 0.8075 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0206 0.8075 1
Trichomonas vaginalis lipase containing protein, putative 0.0138 0.4764 0.5
Schistosoma mansoni fatty-acid amide hydrolase 0.0206 0.8075 1
Trypanosoma cruzi hypothetical protein, conserved 0.0138 0.4764 0.5
Schistosoma mansoni amidase 0.0206 0.8075 1
Loa Loa (eye worm) hypothetical protein 0.0206 0.8075 0.8075
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0206 0.8075 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0204 0.7985 0.9728
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0933 0.0933
Trypanosoma brucei lipase domain protein, putative 0.0138 0.4764 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0933 0.0933
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0206 0.8075 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0204 0.7985 0.9728
Loa Loa (eye worm) lipase 0.0138 0.4764 0.4764
Brugia malayi amidase 0.0206 0.8075 0.8075
Trypanosoma cruzi hypothetical protein, conserved 0.0138 0.4764 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 10000 nM Binding affinity against human Corticotropin releasing factor receptor 1 ChEMBL. 12014949
Ki (binding) > 10000 nM Binding affinity against human Corticotropin releasing factor receptor 1 ChEMBL. 12014949

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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