Detailed information for compound 254908

Basic information

Technical information
  • TDR Targets ID: 254908
  • Name: 1-N,1-N-bis(2-bromoethyl)-2-fluorobenzene-1,4 -diamine
  • MW: 340.03 | Formula: C10H13Br2FN2
  • H donors: 1 H acceptors: 0 LogP: 2.98 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: BrCCN(c1ccc(cc1F)N)CCBr
  • InChi: 1S/C10H13Br2FN2/c11-3-5-15(6-4-12)10-2-1-8(14)7-9(10)13/h1-2,7H,3-6,14H2
  • InChiKey: OPXHGLVIDJVRMJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N1,N1-bis(2-bromoethyl)-2-fluoro-benzene-1,4-diamine
  • N1,N1-bis(2-bromoethyl)-2-fluorobenzene-1,4-diamine
  • (4-amino-2-fluoro-phenyl)-bis(2-bromoethyl)amine
  • N,N-bis(2-bromoethyl)-2-fluorobenzene-1,4-diamine
  • N,N-bis(2-bromoethyl)-2-fluoro-benzene-1,4-diamine

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
Entamoeba histolytica alcohol dehydrogenase, putative 0.0055 0.1321 0.2118
Trypanosoma cruzi aldo/keto reductase, putative 0.0055 0.1321 0.2118
Loa Loa (eye worm) hypothetical protein 0.0077 0.2149 0.3444
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.0055 0.1321 0.2118
Loa Loa (eye worm) oxidoreductase 0.0189 0.6239 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0189 0.6239 0.9919
Toxoplasma gondii aldo-keto reductase 0.0055 0.1321 0.2118
Chlamydia trachomatis phosphoenolpyruvate carboxykinase 0.0077 0.2149 0.5
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0191 0.629 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0189 0.6239 1
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0054 0.1291 0.2069
Mycobacterium ulcerans hypothetical protein 0.0055 0.1321 0.2118
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0189 0.6239 0.9919
Schistosoma mansoni phosphoenolpyruvate carboxykinase 0.0077 0.2149 0.2149
Echinococcus granulosus aldo keto reductase 0.0189 0.6239 0.9919
Loa Loa (eye worm) hypothetical protein 0.0189 0.6239 1
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.3658 0.5863
Entamoeba histolytica aldose reductase, putative 0.0189 0.6239 1
Trypanosoma brucei prostaglandin f synthase 0.0189 0.6239 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.098 0.157
Echinococcus granulosus aldehyde reductase 0.0134 0.4234 0.6731
Trichomonas vaginalis aldo-keto reductase, putative 0.0055 0.1321 0.2118
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0077 0.2149 0.3444
Loa Loa (eye worm) oxidoreductase 0.0189 0.6239 1
Giardia lamblia Aldose reductase 0.0189 0.6239 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.0047 0.1051 0.1671
Trichomonas vaginalis aldo-keto reductase, putative 0.0189 0.6239 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0189 0.6239 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0189 0.6239 1
Brugia malayi hypothetical protein 0.0026 0.0281 0.045
Brugia malayi mbt repeat family protein 0.0047 0.1051 0.1684
Loa Loa (eye worm) hypothetical protein 0.0054 0.1291 0.2069
Mycobacterium tuberculosis Probable iron-regulated phosphoenolpyruvate carboxykinase [GTP] PckA (phosphoenolpyruvate carboxylase) (PEPCK)(pep carboxykinase 0.0077 0.2149 0.3444
Loa Loa (eye worm) oxidoreductase 0.0189 0.6239 1
Entamoeba histolytica alcohol dehydrogenase, putative 0.0055 0.1321 0.2118
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.098 0.1557
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0077 0.2149 0.3444
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0191 0.629 1
Onchocerca volvulus 0.0189 0.6239 1
Mycobacterium ulcerans phosphoenolpyruvate carboxykinase 0.0077 0.2149 0.3444
Mycobacterium leprae PROBABLE IRON-REGULATED PHOSPHOENOLPYRUVATE CARBOXYKINASE [GTP] PCKA (PHOSPHOENOLPYRUVATE CARBOXYLASE) (PEPCK)(PEP CARBOXYKINASE 0.0077 0.2149 0.1683
Echinococcus granulosus aldo keto reductase 0.0189 0.6239 0.9919
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0054 0.1291 0.2052
Echinococcus multilocularis aldehyde reductase 0.0134 0.4234 0.6731
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0189 0.6239 0.9919
Treponema pallidum phosphoenolpyruvate carboxykinase 0.0077 0.2149 1
Schistosoma mansoni potassium channel beta 0.0055 0.1321 0.1321
Echinococcus multilocularis aldo keto reductase 0.0189 0.6239 0.9919
Echinococcus multilocularis aldo keto reductase 0.0189 0.6239 0.9919
Onchocerca volvulus 0.0189 0.6239 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.098 0.1557
Loa Loa (eye worm) oxidoreductase 0.0189 0.6239 1
Echinococcus granulosus SAM and MBT domain containing protein 0.0047 0.1051 0.1671
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.0055 0.1321 0.2118
Echinococcus granulosus aldo keto reductase 0.0189 0.6239 0.9919
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0189 0.6239 0.9919
Echinococcus granulosus hypothetical protein 0.0189 0.6239 0.9919
Trichomonas vaginalis aldo-keto reductase, putative 0.0189 0.6239 1
Loa Loa (eye worm) phosphoenolpyruvate carboxykinase 0.0077 0.2149 0.3444
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0189 0.6239 0.9919
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.006 0.1514 0.2427
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0189 0.6239 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0189 0.6239 1
Trypanosoma brucei aldo/keto reductase, putative 0.0055 0.1321 0.2118
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.098 0.1557
Loa Loa (eye worm) oxidoreductase 0.0189 0.6239 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0189 0.6239 0.9919
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0189 0.6239 0.9919
Schistosoma mansoni aldo-keto reductase 0.0189 0.6239 0.6239
Plasmodium falciparum aldehyde reductase, putative 0.0055 0.1321 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.0055 0.1321 0.2101
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0189 0.6239 0.9919
Plasmodium vivax aldehyde reductase, putative 0.0055 0.1321 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Loa Loa (eye worm) phosphoenolpyruvate carboxykinase cytosolic family member 0.0077 0.2149 0.3444
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0189 0.6239 1
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.1051 0.1051
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0047 0.1051 0.1051
Trichomonas vaginalis aldo-keto reductase, putative 0.0189 0.6239 1
Onchocerca volvulus 0.0189 0.6239 1
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.1321 0.2118
Echinococcus multilocularis aldo keto reductase 0.0189 0.6239 0.9919
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.098 0.157
Echinococcus granulosus polycomb protein SCMH1 0.0047 0.1051 0.1671
Mycobacterium leprae Conserved hypothetical protein 0.0134 0.4234 0.5922
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0189 0.6239 0.9919
Echinococcus multilocularis histone acetyltransferase MYST2 0.0054 0.1291 0.2052
Plasmodium falciparum aldo-keto reductase, putative 0.0055 0.1321 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.098 0.1557
Trichomonas vaginalis aldo/keto reductase, putative 0.0189 0.6239 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0189 0.6239 1
Echinococcus multilocularis phosphoenolpyruvate carboxykinase 0.0077 0.2149 0.3416
Trichomonas vaginalis aldo-keto reductase, putative 0.0055 0.1321 0.2118
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0077 0.2149 0.3444
Onchocerca volvulus 0.006 0.1514 0.0893
Trichomonas vaginalis aldo-keto reductase, putative 0.0189 0.6239 1
Echinococcus granulosus voltage gated potassium channel subunit 0.0055 0.1321 0.2101
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.006 0.1514 0.2427
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0055 0.1321 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0189 0.6239 0.9919
Trichomonas vaginalis aldo/keto reductase, putative 0.0189 0.6239 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.098 0.098
Loa Loa (eye worm) MBCTL1 0.0054 0.1291 0.2069
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0189 0.6239 0.9919
Echinococcus granulosus phosphoenolpyruvate carboxykinase 0.0077 0.2149 0.3416
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0055 0.1321 0.2118
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0189 0.6239 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0189 0.6239 0.9919
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0189 0.6239 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0189 0.6239 1
Leishmania major aldo-keto reductase-like protein 0.0189 0.6239 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0077 0.2149 0.3444
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0189 0.6239 1
Mycobacterium ulcerans oxidoreductase 0.0189 0.6239 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0044 0.0915 0.1467
Brugia malayi NADH-dependent xylose reductase 0.0055 0.1321 0.2118
Trichomonas vaginalis aldo/keto reductase, putative 0.0189 0.6239 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0189 0.6239 1
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0055 0.1321 0.2101
Brugia malayi MH2 domain containing protein 0.0119 0.3658 0.5863
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0189 0.6239 0.9919
Entamoeba histolytica aldose reductase, putative 0.0189 0.6239 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0189 0.6239 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0189 0.6239 0.9919
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0189 0.6239 0.9919
Trichomonas vaginalis aldo-keto reductase, putative 0.0189 0.6239 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0189 0.6239 1
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0055 0.1321 0.2118
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0189 0.6239 0.9919
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0189 0.6239 0.9919
Toxoplasma gondii aldose reductase, putative 0.0189 0.6239 1
Brugia malayi mbt repeat family protein 0.0047 0.1051 0.1684
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0189 0.6239 0.9919
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.1051 0.1051
Loa Loa (eye worm) hypothetical protein 0.0047 0.1051 0.1684
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0189 0.6239 1
Onchocerca volvulus 0.0189 0.6239 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.098 0.098
Trichomonas vaginalis aldo-keto reductase, putative 0.0189 0.6239 1
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0055 0.1321 0.2118
Giardia lamblia Phosphoenolpyruvate carboxykinase 0.0077 0.2149 0.3444
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.098 0.098
Entamoeba histolytica aldose reductase, putative 0.0189 0.6239 1
Echinococcus multilocularis polycomb protein SCMH1 0.0047 0.1051 0.1671
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0189 0.6239 0.9919
Echinococcus granulosus histone acetyltransferase MYST2 0.0054 0.1291 0.2052
Onchocerca volvulus 0.0189 0.6239 1
Trypanosoma cruzi aldo-keto reductase 0.0189 0.6239 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0077 0.2149 0.3444
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0189 0.6239 1
Onchocerca volvulus 0.0189 0.6239 1
Brugia malayi phosphoenolpyruvate carboxykinase [GTP] 0.0077 0.2149 0.3444
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0189 0.6239 1
Onchocerca volvulus 0.0055 0.1321 0.0522
Trypanosoma brucei aldo-keto reductase, putative 0.0189 0.6239 1
Giardia lamblia Aldose reductase 0.0189 0.6239 1
Echinococcus multilocularis aldo keto reductase 0.0189 0.6239 0.9919
Trichomonas vaginalis aldo-keto reductase, putative 0.0055 0.1321 0.2118
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.3658 0.5863
Mycobacterium tuberculosis Conserved protein 0.0055 0.1321 0.2118
Trichomonas vaginalis aldo-keto reductase, putative 0.0189 0.6239 1
Brugia malayi phosphoenolpyruvate carboxykinase [GTP] 0.0077 0.2149 0.3444
Schistosoma mansoni pol-related 0.0189 0.6239 0.6239
Loa Loa (eye worm) mbt repeat family protein 0.0047 0.1051 0.1684
Leishmania major prostaglandin f synthase, putative 0.0189 0.6239 1
Schistosoma mansoni aldo-keto reductase 0.0189 0.6239 0.6239
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.0055 0.1321 0.2118
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0189 0.6239 0.9919
Schistosoma mansoni myelin transcription factor 1 myt1 0.0054 0.1291 0.1291
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0054 0.1291 0.2052

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.92 uM Cytotoxicity against colorectal tumor cell line LoVo 1 hour after incubation. ChEMBL. 8544182
IC50 (functional) = 4.92 uM Cytotoxicity against colorectal tumor cell line LoVo 1 hour after incubation. ChEMBL. 8544182
Ratio (functional) = 60.7 Ratio of IC50 (prodrug)/IC50 (drug) ChEMBL. 8544182

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 8544182

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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