Detailed information for compound 81321

Basic information

Technical information
  • TDR Targets ID: 81321
  • Name: 2-[(3-iodo-4-isothiocyanatophenyl)methyl]-4,5 -dihydro-1H-imidazole
  • MW: 343.187 | Formula: C11H10IN3S
  • H donors: 1 H acceptors: 0 LogP: 2.87 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C=Nc1ccc(cc1I)CC1=NCCN1
  • InChi: 1S/C11H10IN3S/c12-9-5-8(1-2-10(9)15-7-16)6-11-13-3-4-14-11/h1-2,5H,3-4,6H2,(H,13,14)
  • InChiKey: KKRFCILXYXIQGM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(3-iodo-4-isothiocyanato-phenyl)methyl]-4,5-dihydro-1H-imidazole
  • 2-(3-iodo-4-isothiocyanato-benzyl)-2-imidazoline
  • 2-(3-iodo-4-isothiocyanato-benzyl)-4,5-dihydro-1H-imidazole

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
Schistosoma mansoni hypothetical protein 0.0038 0.1227 0.1227
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.2234 0.4501
Schistosoma mansoni ap endonuclease 0.0039 0.1259 0.1259
Echinococcus multilocularis conserved hypothetical protein 0.0073 0.3578 0.3578
Echinococcus multilocularis transcription factor Dp 1 0.0038 0.1182 0.1182
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0039 0.1259 0.5
Echinococcus granulosus transcription factor Dp 1 0.0038 0.1182 0.1182
Loa Loa (eye worm) hypothetical protein 0.0026 0.0394 0.0793
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1936 0.1936
Echinococcus multilocularis geminin 0.0167 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.1936 0.39
Brugia malayi Immunoglobulin I-set domain containing protein 0.0093 0.4963 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.1936 0.39
Schistosoma mansoni lamin 0.0027 0.0427 0.0427
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1936 0.1936
Loa Loa (eye worm) hypothetical protein 0.0027 0.0427 0.086
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.2314 1
Schistosoma mansoni hypothetical protein 0.0036 0.1089 0.1089
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.1227 0.1227
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0065 0.305 0.305
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0039 0.1259 0.1259
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0427 0.086
Loa Loa (eye worm) hypothetical protein 0.0053 0.2234 0.4501
Brugia malayi MAP kinase sur-1 0.0054 0.2314 0.4663
Giardia lamblia Kinase, CMGC MAPK 0.0054 0.2314 1
Echinococcus granulosus mitogen activated protein kinase 0.0054 0.2314 0.2314
Echinococcus granulosus nephrin 0.0073 0.3578 0.3578
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0039 0.1259 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0054 0.2314 0.5892
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0054 0.2314 1
Echinococcus multilocularis Immunoglobulin 0.0073 0.3578 0.3578
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.2234 0.4501
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.2314 1
Echinococcus granulosus irregular chiasm roughest protein 0.0073 0.3578 0.3578
Schistosoma mansoni lamin 0.0027 0.0427 0.0427
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0054 0.2314 0.5892
Brugia malayi exodeoxyribonuclease III family protein 0.0039 0.1259 0.2536
Echinococcus multilocularis lamin dm0 0.0027 0.0427 0.0427
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0065 0.305 0.305
Schistosoma mansoni hypothetical protein 0.0167 1 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.305 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0065 0.305 0.305
Schistosoma mansoni hypothetical protein 0.0073 0.3578 0.3578
Schistosoma mansoni serine/threonine protein kinase 0.0054 0.2314 0.2314
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0039 0.1259 0.2536
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0093 0.4963 1
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.2314 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.1259 0.5
Echinococcus multilocularis musashi 0.0027 0.0427 0.0427
Schistosoma mansoni ap endonuclease 0.0039 0.1259 0.1259
Echinococcus granulosus lamin 0.0027 0.0427 0.0427
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1936 0.1936
Echinococcus multilocularis irregular chiasm roughest protein immunoglobulin set domain containing protein 0.0073 0.3578 0.3578
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0065 0.305 0.6146
Echinococcus multilocularis lamin 0.0027 0.0427 0.0427
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1936 0.1936
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0065 0.305 1
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.1089 0.2194
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0021 0.0033 0.0067
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.1259 0.5
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.305 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.1089 0.2194
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0054 0.2314 0.5892
Brugia malayi hypothetical protein 0.0038 0.1227 0.2472
Echinococcus granulosus nephrin 0.0073 0.3578 0.3578
Brugia malayi intermediate filament protein 0.0027 0.0427 0.086
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1936 0.1936
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0054 0.2314 0.5892
Schistosoma mansoni hypothetical protein 0.0073 0.3578 0.3578
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.1227 0.1227
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0054 0.2314 0.4663
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0039 0.1259 0.5
Schistosoma mansoni intermediate filament proteins 0.0027 0.0427 0.0427
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0039 0.1259 0.0174
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.1227 0.1227
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0054 0.2314 0.5892
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1936 0.1936
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0093 0.4963 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.305 1
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0427 0.086
Onchocerca volvulus 0.0027 0.0427 1
Echinococcus granulosus lamin dm0 0.0027 0.0427 0.0427
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0427 0.086
Echinococcus granulosus intermediate filament protein 0.0027 0.0427 0.0427
Echinococcus multilocularis mitogen activated protein kinase 3 0.0054 0.2314 0.2314
Echinococcus granulosus mitogen activated protein kinase 3 0.0054 0.2314 0.2314
Treponema pallidum exodeoxyribonuclease (exoA) 0.0039 0.1259 0.5
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0065 0.305 1
Schistosoma mansoni hypothetical protein 0.0167 1 1
Echinococcus granulosus Immunoglobulin 0.0073 0.3578 0.3578
Brugia malayi hypothetical protein 0.0093 0.4963 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1936 0.1936
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0054 0.2314 0.5892
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.2314 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0039 0.1259 0.1259
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0065 0.305 0.6146
Brugia malayi Immunoglobulin I-set domain containing protein 0.0093 0.4963 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0054 0.2314 0.5892
Echinococcus multilocularis nephrin 0.0073 0.3578 0.3578
Trypanosoma brucei protein kinase, putative 0.0054 0.2314 0.5892
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.2234 0.4501
Echinococcus multilocularis mitogen activated protein kinase 0.0054 0.2314 0.2314
Onchocerca volvulus 0.0027 0.0427 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 10 uM Concentration that produces 50% of the maximal response to compound without phenoxybenzamine pretreatment on rat thoracic aorta strips ChEMBL. 8021927
EC50 (functional) = 58 uM Concentration that produces 50% of the maximal response to compound with phenoxybenzamine pretreatment on rat thoracic aorta strips ChEMBL. 8021927
Emax (ADMET) = 28 % Percent of maximal contractile response to compound with phenoxybenzamine pretreatment on rat thoracic aorta strips ChEMBL. 8021927
Emax (ADMET) = 31 % Percent of maximal contractile response to compound without phenoxybenzamine pretreatment on rat thoracic aorta strips ChEMBL. 8021927

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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