Detailed information for compound 202855

Basic information

Technical information
  • TDR Targets ID: 202855
  • Name: [4-[bis(2-chloroethyl)amino]phenyl] (4-nitrop henyl)methyl carbonate
  • MW: 413.252 | Formula: C18H18Cl2N2O5
  • H donors: 0 H acceptors: 3 LogP: 4.71 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCCN(c1ccc(cc1)OC(=O)OCc1ccc(cc1)[N+](=O)[O-])CCCl
  • InChi: 1S/C18H18Cl2N2O5/c19-9-11-21(12-10-20)15-5-7-17(8-6-15)27-18(23)26-13-14-1-3-16(4-2-14)22(24)25/h1-8H,9-13H2
  • InChiKey: OHWFCBZNDWRDGU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • carbonic acid [4-[bis(2-chloroethyl)amino]phenyl] (4-nitrophenyl)methyl ester
  • carbonic acid [4-[bis(2-chloroethyl)amino]phenyl] (4-nitrobenzyl) 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
Echinococcus multilocularis microtubule associated protein 2 0.0762 0.194 0.2504
Leishmania major hypothetical protein, conserved 0.0548 0.0767 0.5
Schistosoma mansoni ryanodine receptor related 0.2234 1 1
Echinococcus granulosus ryanodine receptor 44f 0.1411 0.5494 0.7151
Loa Loa (eye worm) hypothetical protein 0.1411 0.5494 1
Echinococcus multilocularis ryanodine receptor 44f 0.1411 0.5494 0.7151
Schistosoma mansoni microtubule-associated protein tau 0.0762 0.194 0.1253
Loa Loa (eye worm) ryanodine receptor 0.0527 0.0655 0.1193
Echinococcus multilocularis ryanodine receptor 44f 0.1809 0.7672 1
Echinococcus granulosus ryanodine receptor 44f 0.1809 0.7672 1
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0683 0.1508 0.0785
Echinococcus granulosus microtubule associated protein 2 0.0762 0.194 0.2504
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0806 0.2179 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0826 0.229 0.5
Loa Loa (eye worm) hypothetical protein 0.0425 0.0096 0.0175
Loa Loa (eye worm) ryanodine receptor 0.0835 0.2338 0.4255
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0768 0.1972 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0826 0.229 0.5
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0806 0.2179 0.5

Activities

Activity type Activity value Assay description Source Reference
Prodrug reduction (functional) = 0 % Tested for the effect of enzyme activation on the cytotoxicity of the compound at 10 microM when incubated with chinese hamster V79 cells ChEMBL. 7932574
Prodrug reduction (functional) = 0 % Tested for the effect of enzyme activation on the cytotoxicity of the compound at 10 microM when incubated with chinese hamster V79 cells in presence of NADH ChEMBL. 7932574
Prodrug reduction (functional) = 86 % Tested for the effect of enzyme activation on the cytotoxicity of the compound at 10 microM when incubated with chinese hamster V79 cells in presence of NADH and nitroreductase enzyme. ChEMBL. 7932574
Survival (functional) = 43.3 % Tested for the effect of enzyme activation on the cytotoxicity of the compound at 10 uM when incubated with chinese hamster V79 cells in presence of NADH and nitroreductase enzyme. ChEMBL. 7932574
Survival (functional) = 45.8 % Tested for the effect of enzyme activation on the cytotoxicity of the compound at 10 microM when incubated with chinese hamster V79 cells in presence of NADH ChEMBL. 7932574
Survival (functional) = 56.4 % Tested for the effect of enzyme activation on the cytotoxicity of the compound at 10 microM when incubated with chinese hamster V79 cells ChEMBL. 7932574

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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