Detailed information for compound 1474696

Basic information

Technical information
  • TDR Targets ID: 1474696
  • Name: 1-[2-(2-chloroethylamino)benzimidazol-1-yl]-3 ,3-dimethylbutan-2-one
  • MW: 293.792 | Formula: C15H20ClN3O
  • H donors: 1 H acceptors: 2 LogP: 3.6 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCCNc1nc2c(n1CC(=O)C(C)(C)C)cccc2
  • InChi: 1S/C15H20ClN3O/c1-15(2,3)13(20)10-19-12-7-5-4-6-11(12)18-14(19)17-9-8-16/h4-7H,8-10H2,1-3H3,(H,17,18)
  • InChiKey: QWNDUZBVNKLUTM-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-[2-(2-chloroethylamino)benzimidazol-1-yl]-3,3-dimethyl-butan-2-one
  • 1-[2-(2-chloroethylamino)-1-benzimidazolyl]-3,3-dimethylbutan-2-one
  • 1-[2-(2-Chloro-ethylamino)-benzoimidazol-1-yl]-3,3-dimethyl-butan-2-one
  • BAS 00631265
  • ZINC04725903

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 bifunctional dihydrofolate reductase-thymidylate synthase 0.0234 0.0537 0.5
Echinococcus granulosus ankyrin repeat protein 0.016 0.0315 0.0135
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0233 0.0533 0.0533
Echinococcus multilocularis thymidine phosphorylase 0.3387 1 1
Echinococcus granulosus kinesin family 1 0.0207 0.0455 0.0278
Mycobacterium ulcerans anthranilate phosphoribosyltransferase 0.0956 0.2704 0.2568
Brugia malayi dihydrofolate reductase family protein 0.0233 0.0533 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0234 0.0537 0.5
Onchocerca volvulus 0.0116 0.0182 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0234 0.0537 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0234 0.0537 0.5
Mycobacterium ulcerans thymidine phosphorylase 0.3387 1 1
Echinococcus granulosus dihydrofolate reductase 0.0233 0.0533 0.0357
Schistosoma mansoni hypothetical protein 0.018 0.0375 0.5488
Echinococcus multilocularis transient receptor potential cation channel 0.0163 0.0325 0.0145
Brugia malayi thymidylate synthase 0.0116 0.0182 0.3423
Echinococcus multilocularis dihydrofolate reductase 0.0233 0.0533 0.0357
Loa Loa (eye worm) dihydrofolate reductase 0.0233 0.0533 1
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0956 0.2704 1
Mycobacterium tuberculosis Probable anthranilate phosphoribosyltransferase TrpD 0.0956 0.2704 0.2704
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.016 0.0315 0.3797
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0116 0.0182 0.0182
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0233 0.0533 0.139
Echinococcus multilocularis kinesin family 1 0.0207 0.0455 0.0278
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0233 0.0533 0.0357
Echinococcus granulosus transient receptor potential cation channel 0.0163 0.0325 0.0145
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0234 0.0537 1
Echinococcus multilocularis ankyrin repeat protein 0.016 0.0315 0.0135
Schistosoma mansoni dihydrofolate reductase 0.0233 0.0533 1
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.3387 1 1
Brugia malayi Dihydrofolate reductase 0.0233 0.0533 1
Chlamydia trachomatis dihydrofolate reductase 0.0233 0.0533 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0055 0 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0234 0.0537 0.5

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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