Detailed information for compound 414724

Basic information

Technical information
  • TDR Targets ID: 414724
  • Name: methyl N-(1H-indol-2-ylmethyl)carbamodithioat e
  • MW: 236.356 | Formula: C11H12N2S2
  • H donors: 2 H acceptors: 0 LogP: 2.74 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSC(=S)NCc1cc2c([nH]1)cccc2
  • InChi: 1S/C11H12N2S2/c1-15-11(14)12-7-9-6-8-4-2-3-5-10(8)13-9/h2-6,13H,7H2,1H3,(H,12,14)
  • InChiKey: XXVHTDZCNVORLP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(1H-indol-2-ylmethyl)carbamodithioic acid methyl ester
  • methyl (1H-indol-2-ylmethylamino)methanedithioate
  • (1H-indol-2-ylmethylamino)methanedithioic acid methyl 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
Toxoplasma gondii RNA-directed DNA polymerase 0.0083 0 0.5
Echinococcus multilocularis carboxylesterase 5A 0.021 0.5248 0.5
Plasmodium falciparum telomerase reverse transcriptase 0.0083 0 0.5
Echinococcus granulosus acetylcholinesterase 0.021 0.5248 0.5
Plasmodium vivax telomerase reverse transcriptase, putative 0.0083 0 0.5
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.0302 0.9022 0.5
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0083 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.021 0.5248 0.5
Echinococcus multilocularis acetylcholinesterase 0.021 0.5248 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.021 0.5248 0.5
Echinococcus granulosus carboxylesterase 5A 0.021 0.5248 0.5
Giardia lamblia Telomerase catalytic subunit 0.0083 0 0.5
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0083 0 0.5
Leishmania major telomerase reverse transcriptase, putative 0.0083 0 0.5
Loa Loa (eye worm) STAT protein 0.0326 1 1
Trypanosoma brucei telomerase reverse transcriptase 0.0083 0 0.5
Brugia malayi Telomerase reverse transcriptase 0.022 0.5632 0.0808
Echinococcus granulosus acetylcholinesterase 0.021 0.5248 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 27 % Inhibition of Sclerotina sclerotiorums brassinin glucosyl transferase assessed as percent relative activity in relative to brassinin at 0.60 mM ChEMBL. 17590338
Activity (binding) = 42 % Inhibition of Sclerotina sclerotiorums brassinin glucosyl transferase assessed as percent relative activity in relative to brassinin at 0.30 mM ChEMBL. 17590338
Activity (binding) = 0.41 10^-10.mol/mg/min Inhibition of Sclerotina sclerotiorums brassinin glucosyl transferase assessed as specific activity at 0.60 mM ChEMBL. 17590338
Activity (binding) = 0.63 10^-10.mol/mg/min Inhibition of Sclerotina sclerotiorums brassinin glucosyl transferase assessed as specific activity at 0.30 mM ChEMBL. 17590338
Inhibition (functional) = 48 % Antifungal activity against Sclerotina sclerotiorum assessed as growth inhibition at 0.10 mM after 48 hrs ChEMBL. 17590338
Inhibition (ADMET) = 78.6 % Cytotoxicity against human A431 cells at 30 uM ChEMBL. 16997552
Inhibition (ADMET) = 78.6 % Cytotoxicity against human A431 cells at 30 uM ChEMBL. 16997552
Inhibition (ADMET) = 83.6 % Cytotoxicity against human HeLa cells at 30 uM ChEMBL. 16997552
Inhibition (ADMET) = 83.6 % Cytotoxicity against human HeLa cells at 30 uM ChEMBL. 16997552
Inhibition (ADMET) = 86.2 % Cytotoxicity against human MCF7 cells at 30 uM ChEMBL. 16997552
Inhibition (ADMET) = 86.2 % Cytotoxicity against human MCF7 cells at 30 uM ChEMBL. 16997552
Inhibition (functional) = 100 % Antifungal activity against Sclerotina sclerotiorum assessed as growth inhibition at 0.30 mM after 48 hrs ChEMBL. 17590338
t1/2 (ADMET) = 2 hr Metabolic stability of the compound assessed as half life in Sclerotina sclerotiorum at lessthan 0.01 mM ChEMBL. 17590338

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.