Detailed information for compound 557159

Basic information

Technical information
  • TDR Targets ID: 557159
  • Name: 4-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]met hyl]-N,N-bis(oxiran-2-ylmethyl)aniline
  • MW: 422.517 | Formula: C25H30N2O4
  • H donors: 0 H acceptors: 0 LogP: 2.86 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: O1CC1CN(c1ccc(cc1)Cc1ccc(cc1)N(CC1OC1)CC1OC1)CC1OC1
  • InChi: 1S/C25H30N2O4/c1-5-20(26(10-22-14-28-22)11-23-15-29-23)6-2-18(1)9-19-3-7-21(8-4-19)27(12-24-16-30-24)13-25-17-31-25/h1-8,22-25H,9-17H2
  • InChiKey: FAUAZXVRLVIARB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[4-[bis(2-oxiranylmethyl)amino]phenyl]methyl]-N,N-bis(2-oxiranylmethyl)aniline
  • [4-[4-(diglycidylamino)benzyl]phenyl]-diglycidyl-amine
  • tetraglycidyl-4,4'-methylene dianiline
  • 4-[[4-(bis(oxiran-2-ylmethyl)amino)phenyl]methyl]-N,N-bis(oxiran-2-ylmethyl)aniline
  • 4-[[4-(bis(2-oxiranylmethyl)amino)phenyl]methyl]-N,N-bis(2-oxiranylmethyl)aniline
  • 28768-32-3
  • 412805_ALDRICH
  • 4,4'-Methylenebis(N,N-bis(2,3-epoxypropyl)aniline)
  • 4,4'-Methylenebis(diglycidyl aniline)
  • EINECS 249-204-3
  • Oxiranemethanamine, N,N'-(methylenedi-4,1-phenylene)bis(N-(oxiranylmethyl)-
  • 4,4′-Methylenebis(N,N-diglycidylaniline)

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens peroxisome proliferator-activated receptor delta Starlite/ChEMBL No references
Homo sapiens androgen receptor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor delta 441 aa 369 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi fatty acid desaturase, putative 0.0781 0.9273 0.9249
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0066 0.041 0.0089
Entamoeba histolytica hypothetical protein 0.0043 0.0135 0.5
Giardia lamblia Hypothetical protein 0.0058 0.0317 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0135 0.1176
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0059 0.0323 0.7227
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0059 0.0323 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0135 0.33
Plasmodium falciparum stearoyl-CoA desaturase 0.0781 0.9273 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0066 0.041 0.0089
Entamoeba histolytica hypothetical protein 0.0043 0.0135 0.5
Brugia malayi Fatty acid desaturase family protein 0.0059 0.0323 0.0245
Brugia malayi flavodoxin family protein 0.0066 0.041 0.0339
Brugia malayi Delta5 fatty acid desaturase 0.0059 0.0323 0.0245
Schistosoma mansoni fatty acid desaturase 0.0059 0.0323 0.7895
Leishmania major delta-12 fatty acid desaturase 0.0059 0.0323 0.0006
Trypanosoma brucei fatty acid desaturase, putative 0.0839 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.0135 0.5
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0059 0.0323 0.0006
Loa Loa (eye worm) fatty acid desaturase 0.0059 0.0323 0.0245
Loa Loa (eye worm) fatty acid desaturase 0.0059 0.0323 0.0245
Loa Loa (eye worm) hypothetical protein 0.0066 0.041 0.0339
Loa Loa (eye worm) FAD binding domain-containing protein 0.0066 0.041 0.0339
Trichomonas vaginalis sulfite reductase, putative 0.0066 0.041 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0066 0.041 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.0323 0.0245
Leishmania major delta-6 fatty acid desaturase 0.0059 0.0323 0.0006
Entamoeba histolytica hypothetical protein 0.0043 0.0135 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0066 0.041 0.0089
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0066 0.041 0.0089
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0066 0.041 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0066 0.041 0.0103
Giardia lamblia Nitric oxide synthase, inducible 0.0058 0.0317 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0066 0.041 0.0089
Trypanosoma cruzi fatty acid desaturase, putative 0.0839 1 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0781 0.9273 0.9249
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0059 0.0323 0.0006
Onchocerca volvulus 0.0839 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0135 0.1176
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.004 0.0099 0.2407
Trypanosoma cruzi p450 reductase, putative 0.0066 0.041 0.0089
Loa Loa (eye worm) acyl-CoA desaturase 0.0781 0.9273 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0059 0.0323 0.0006
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0066 0.041 1
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0066 0.0416 1
Echinococcus granulosus Fatty acid desaturase type 1 0.0059 0.0323 0.7227
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0059 0.0323 0.7227
Leishmania major fatty-acid desaturase, putative 0.0839 1 1
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0059 0.0323 0.7227
Schistosoma mansoni hypothetical protein 0.0043 0.0135 0.33
Brugia malayi hypothetical protein 0.0043 0.0135 0.004
Leishmania major fatty acid desaturase, putative 0.0059 0.0323 0.0006
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0066 0.041 0.0095
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0066 0.041 0.0089
Leishmania major p450 reductase, putative 0.0066 0.041 0.0095
Onchocerca volvulus 0.0839 1 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0059 0.0323 0.7227
Brugia malayi FAD binding domain containing protein 0.0066 0.041 0.0339
Schistosoma mansoni NADPH flavin oxidoreductase 0.0033 0.0006 0.0151
Loa Loa (eye worm) FAT-3 protein 0.0059 0.0323 0.0245
Leishmania major delta-5 fatty acid desaturase 0.0059 0.0323 0.0006
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0781 0.9273 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0066 0.041 0.933
Mycobacterium ulcerans electron transfer protein FdxB 0.0066 0.0416 1
Leishmania major delta-4 fatty acid desaturase 0.0059 0.0323 0.0006
Schistosoma mansoni cytochrome P450 reductase 0.0066 0.041 1
Brugia malayi acyl-CoA desaturase 0.0781 0.9273 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0066 0.041 0.0089
Leishmania major fatty acid desaturase, putative 0.0059 0.0323 0.0006
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0066 0.041 1
Brugia malayi Fatty acid desaturase family protein 0.0059 0.0323 0.0245
Chlamydia trachomatis sulfite reductase 0.004 0.0099 0.5
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0059 0.0323 0.0006

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.8558 uM PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.8966 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.77 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.2998 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 21.8724 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 27.306 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 27.5357 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the AP-1 signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 54.941 uM PubChem BioAssay: Tox21. qHTS assay for small molecule activators of the heat shock response signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference

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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