Detailed information for compound 1618278

Basic information

Technical information
  • TDR Targets ID: 1618278
  • Name: [3-[[5-[6-[[4-[bis(2-chloroethyl)amino]phenyl ]carbamoyl]-1H-benzimidazol-2-yl]-1-methylpyr rol-3-yl]amino]-3-oxopropyl]-dimethylsulfaniu m
  • MW: 588.572 | Formula: C28H33Cl2N6O2S+
  • H donors: 3 H acceptors: 3 LogP: 3.84 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: ClCCN(c1ccc(cc1)NC(=O)c1ccc2c(c1)nc([nH]2)c1cc(cn1C)NC(=O)CC[S+](C)C)CCCl
  • InChi: 1S/C28H32Cl2N6O2S/c1-35-18-21(31-26(37)10-15-39(2)3)17-25(35)27-33-23-9-4-19(16-24(23)34-27)28(38)32-20-5-7-22(8-6-20)36(13-11-29)14-12-30/h4-9,16-18H,10-15H2,1-3H3,(H2-,31,32,33,34,37,38)/p+1
  • InChiKey: LBEQFQLFUWDAFM-UHFFFAOYSA-O  


Substructure search Similarity search

Network

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Synonyms

  • [3-[[5-[6-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1H-benzimidazol-2-yl]-1-methyl-pyrrol-3-yl]amino]-3-oxo-propyl]-dimethyl-sulfonium
  • [3-[[5-[6-[[[4-[bis(2-chloroethyl)amino]phenyl]amino]-oxomethyl]-1H-benzimidazol-2-yl]-1-methyl-3-pyrrolyl]amino]-3-oxopropyl]-dimethylsulfonium
  • [3-[[5-[6-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1H-benzimidazol-2-yl]-1-methyl-pyrrol-3-yl]amino]-3-keto-propyl]-dimethyl-sulfonium
  • [3-[[5-[6-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1H-benzimidazol-2-yl]-1-methyl-pyrrol-3-yl]amino]-3-oxo-propyl]-dimethyl-sulfanium

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 ran binding protein 0.0467 0.305 0.3044
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0467 0.305 0.3044
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0467 0.305 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0097 0.0009 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0467 0.305 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0467 0.305 1
Echinococcus multilocularis zinc finger protein Ran binding 0.0467 0.305 0.3044
Echinococcus granulosus Zinc finger RanBP2 type 0.0467 0.305 0.3044
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0467 0.305 0.3044
Echinococcus multilocularis Zinc finger, RanBP2 type 0.0467 0.305 0.3044
Leishmania major hypothetical protein, conserved 0.0467 0.305 1
Schistosoma mansoni fusion 0.0467 0.305 0.3044
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0467 0.305 0.3044
Echinococcus granulosus Nuclear pore complex protein Nup153 0.0467 0.305 0.3044
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0467 0.305 1
Leishmania major hypothetical protein, conserved 0.0467 0.305 1
Leishmania major hypothetical protein, conserved 0.0467 0.305 1
Schistosoma mansoni RNA binding protein 0.0467 0.305 0.3044
Entamoeba histolytica cell division protein kinase 2, putative 0.0097 0.0009 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0467 0.305 1
Schistosoma mansoni hypothetical protein 0.0467 0.305 0.3044
Trypanosoma brucei hypothetical protein, conserved 0.0467 0.305 1
Echinococcus granulosus zinc finger protein Ran binding 0.0467 0.305 0.3044
Echinococcus multilocularis Nuclear pore complex protein Nup153 0.0467 0.305 0.3044
Trypanosoma cruzi hypothetical protein, conserved 0.0467 0.305 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0467 0.305 0.3044
Leishmania major hypothetical protein, conserved 0.0467 0.305 1
Toxoplasma gondii Zn-finger in Ran binding protein and others domain-containing protein 0.0467 0.305 0.3044
Loa Loa (eye worm) hypothetical protein 0.0467 0.305 0.305
Giardia lamblia Kinase, CMGC CDK 0.0097 0.0009 0.5
Schistosoma mansoni zinc finger protein 0.0467 0.305 0.3044
Echinococcus multilocularis ring and YY1 binding protein 0.0467 0.305 0.3044
Echinococcus granulosus ring and YY1 binding protein 0.0467 0.305 0.3044
Trypanosoma cruzi hypothetical protein, conserved 0.0467 0.305 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0097 0.0009 0.0009
Loa Loa (eye worm) hypothetical protein 0.0467 0.305 0.305
Schistosoma mansoni TRABID protein (C64 family) 0.0467 0.305 0.3044
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0097 0.0009 0.0009
Trypanosoma cruzi hypothetical protein, conserved 0.0467 0.305 1
Plasmodium falciparum zinc finger Ran-binding domain-containing protein 2, putative 0.0467 0.305 0.3044
Trypanosoma cruzi WLM domain containing protein, putative 0.0467 0.305 1
Trypanosoma brucei hypothetical protein, conserved 0.0467 0.305 1
Loa Loa (eye worm) hypothetical protein 0.0467 0.305 0.305
Loa Loa (eye worm) hypothetical protein 0.0467 0.305 0.305
Brugia malayi YY1-associated factor 2 0.0467 0.305 0.3044
Loa Loa (eye worm) hypothetical protein 0.0467 0.305 0.305
Giardia lamblia Kinase, CMGC CDK 0.0097 0.0009 0.5
Leishmania major hypothetical protein, conserved 0.0467 0.305 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0097 0.0009 0.0009
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0467 0.305 1
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0467 0.305 1
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0467 0.305 1

Activities

No activities found for this compound.

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

No literature references available for this target.

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