Detailed information for compound 423236

Basic information

Technical information
  • TDR Targets ID: 423236
  • Name: (3,5-dichloro-2-hydroxyphenyl)methyl carbamim idothioate
  • MW: 251.133 | Formula: C8H8Cl2N2OS
  • H donors: 2 H acceptors: 1 LogP: 2.57 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=N)SCc1cc(Cl)cc(c1O)Cl
  • InChi: 1S/C8H8Cl2N2OS/c9-5-1-4(3-14-8(11)12)7(13)6(10)2-5/h1-2,13H,3H2,(H3,11,12)
  • InChiKey: FGOAJBDSBNKXNW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(3,5-dichloro-2-hydroxy-phenyl)methyl]isothiourea
  • carbamimidothioic acid (3,5-dichloro-2-hydroxyphenyl)methyl ester
  • (3,5-dichloro-2-hydroxy-phenyl)methyl carbamimidothioate
  • 2-(3,5-dichloro-2-hydroxy-benzyl)isothiourea
  • (3,5-dichloro-2-hydroxyphenyl)methylsulfanylmethanimidamide
  • (3,5-dichloro-2-hydroxy-phenyl)methylsulfanylformamidine
  • [(3,5-dichloro-2-hydroxyphenyl)methylthio]formamidine
  • [(3,5-dichloro-2-hydroxy-benzyl)thio]formamidine
  • (3,5-dichloro-2-hydroxy-phenyl)methylsulfanylmethanimidamide
  • 3,5-dichloro-2-hydroxybenzyl imidothiocarbamate
  • NCI60_001750
  • NCIStruc1_000497
  • NCGC00013271
  • NSC-20878
  • NCI20878
  • NCIStruc2_000617

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0083 0.0861 0.1063
Schistosoma mansoni tubulin subunit beta 0.0098 0.1365 0.0987
Plasmodium vivax tubulin beta chain, putative 0.0098 0.1365 0.5
Leishmania major beta tubulin 0.0098 0.1365 0.5
Echinococcus granulosus beta tubulin 0.0098 0.1365 0.1687
Leishmania major beta tubulin 0.0098 0.1365 0.5
Echinococcus granulosus beta tubulin 0.0098 0.1365 0.1687
Echinococcus granulosus glutamate NMDA receptor subunit 0.007 0.0419 0.0518
Leishmania major beta tubulin 0.0098 0.1365 0.5
Trypanosoma cruzi beta tubulin, putative 0.0098 0.1365 0.5
Leishmania major beta tubulin 0.0098 0.1365 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0098 0.1365 0.1687
Leishmania major beta tubulin 0.0098 0.1365 0.5
Trypanosoma brucei beta tubulin 0.0098 0.1365 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0098 0.1365 0.1687
Loa Loa (eye worm) BEN-1 protein 0.0098 0.1365 1
Echinococcus multilocularis glutamate receptor NMDA 0.0275 0.7233 0.8937
Toxoplasma gondii beta tubulin 0.0098 0.1365 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0098 0.1365 0.1687
Echinococcus granulosus glutamate receptor 2 0.0083 0.0861 0.1063
Trypanosoma brucei beta tubulin 0.0098 0.1365 0.5
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0083 0.0861 0.1063
Leishmania major beta tubulin 0.0098 0.1365 0.5
Toxoplasma gondii beta-1 tubulin, putative 0.0098 0.1365 0.5
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0083 0.0861 0.1063
Echinococcus granulosus nmda type glutamate receptor 0.0301 0.8094 1
Giardia lamblia Beta tubulin 0.0098 0.1365 0.5
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0098 0.1365 0.1687
Echinococcus multilocularis nmda type glutamate receptor 0.0301 0.8094 1
Echinococcus granulosus Tubulin beta 2C chain 0.0098 0.1365 0.1687
Leishmania major beta tubulin 0.0098 0.1365 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0098 0.1365 0.5
Loa Loa (eye worm) beta-tubulin 0.0098 0.1365 1
Leishmania major beta tubulin 0.0098 0.1365 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0098 0.1365 0.1687
Loa Loa (eye worm) tubulin beta chain 0.0098 0.1365 1
Leishmania major beta tubulin 0.0098 0.1365 0.5
Echinococcus granulosus tubulin beta 1 chain 0.0098 0.1365 0.1687
Trichomonas vaginalis tubulin alpha chain, putative 0.0098 0.1365 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0288 0.7674 0.9482
Echinococcus granulosus nmda type glutamate receptor 0.0288 0.7674 0.9482
Trichomonas vaginalis tubulin, putative 0.0098 0.1365 0.5
Echinococcus granulosus glutamate receptor NMDA 0.0275 0.7233 0.8937
Trichomonas vaginalis tubulin epsilon chain, putative 0.0098 0.1365 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0098 0.1365 0.1687
Leishmania major beta tubulin 0.0098 0.1365 0.5
Echinococcus multilocularis glutamate receptor 2 0.007 0.0419 0.0518
Echinococcus multilocularis glutamate receptor 2 0.0083 0.0861 0.1063
Giardia lamblia Beta tubulin 0.0098 0.1365 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0098 0.1365 0.1687
Plasmodium falciparum tubulin beta chain 0.0098 0.1365 0.5
Leishmania major beta tubulin 0.0098 0.1365 0.5
Leishmania major beta tubulin 0.0098 0.1365 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0098 0.1365 0.1687
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0083 0.0861 0.1063
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0083 0.0861 0.1063
Trypanosoma brucei beta tubulin 0.0098 0.1365 0.5
Leishmania major beta tubulin 0.0098 0.1365 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0098 0.1365 0.1687
Leishmania major beta tubulin 0.0098 0.1365 0.5
Schistosoma mansoni tubulin subunit beta 0.0098 0.1365 0.0987
Trypanosoma brucei beta tubulin 0.0098 0.1365 0.5
Loa Loa (eye worm) tubulin beta-1 chain 0.0098 0.1365 1
Loa Loa (eye worm) BEN-1 protein 0.0098 0.1365 1
Loa Loa (eye worm) tubulin beta-4 chain 0.0098 0.1365 1
Entamoeba histolytica tubulin family protein 0.0098 0.1365 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0083 0.0861 0.1063
Echinococcus multilocularis beta tubulin 0.0098 0.1365 0.1687
Schistosoma mansoni tubulin subunit beta 0.0098 0.1365 0.0987
Trichomonas vaginalis tubulin gamma chain, putative 0.0098 0.1365 0.5
Schistosoma mansoni tubulin subunit beta 0.0098 0.1365 0.0987
Echinococcus multilocularis tubulin subunit beta 0.0098 0.1365 0.1687
Echinococcus granulosus tubulin subunit beta 0.0098 0.1365 0.1687
Giardia lamblia Beta tubulin 0.0098 0.1365 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0083 0.0861 0.1063
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0083 0.0861 0.1063
Trichomonas vaginalis tubulin epsilon chain, putative 0.0098 0.1365 0.5
Leishmania major beta tubulin 0.0098 0.1365 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0098 0.1365 0.1687
Schistosoma mansoni tubulin subunit beta 0.0098 0.1365 0.0987
Echinococcus multilocularis beta tubulin 0.0098 0.1365 0.1687
Echinococcus multilocularis tubulin beta 1 chain 0.0098 0.1365 0.1687
Leishmania major beta tubulin 0.0098 0.1365 0.5
Loa Loa (eye worm) tubulin beta-2A chain 0.0098 0.1365 1
Entamoeba histolytica tubulin family protein 0.0098 0.1365 0.5
Toxoplasma gondii beta-tubulin, putative 0.0098 0.1365 0.5
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.007 0.0419 0.0518
Brugia malayi Tubulin beta-1 chain 0.0098 0.1365 1
Leishmania major beta tubulin 0.0098 0.1365 0.5
Schistosoma mansoni tubulin subunit beta 0.0098 0.1365 0.0987
Brugia malayi beta-tubulin, identical 0.0098 0.1365 1
Echinococcus granulosus tubulin beta 4A class IVa 0.0098 0.1365 0.1687
Leishmania major beta tubulin 0.0098 0.1365 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 5.011872336 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
IC50 (binding) = 35.4 uM Inhibition of human recombinant PRMT1 by TRF assay ChEMBL. 17432842
IC50 (binding) = 35.4 uM Inhibition of human recombinant PRMT1 by TRF assay ChEMBL. 17432842
Inhibition (binding) = 18.3 % Inhibition of Aspergillus nidulans RmtA at 2 uM by TRF assay ChEMBL. 17432842
Inhibition (binding) = 18.3 % Inhibition of Aspergillus nidulans RmtA at 2 uM by TRF assay ChEMBL. 17432842
Inhibition (binding) = 83.9 % Inhibition of Aspergillus nidulans RmtA at 10 uM by TRF assay ChEMBL. 17432842
Inhibition (binding) = 83.9 % Inhibition of Aspergillus nidulans RmtA at 10 uM by TRF assay ChEMBL. 17432842

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.

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