Detailed information for compound 141256

Basic information

Technical information
  • TDR Targets ID: 141256
  • Name: 4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anil ine
  • MW: 285.338 | Formula: C17H19NO3
  • H donors: 1 H acceptors: 0 LogP: 3.42 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(/C=C/c2ccc(cc2)N)cc(c1OC)OC
  • InChi: 1S/C17H19NO3/c1-19-15-10-13(11-16(20-2)17(15)21-3)5-4-12-6-8-14(18)9-7-12/h4-11H,18H2,1-3H3/b5-4+
  • InChiKey: MWXBWYJFAGYFKS-SNAWJCMRSA-N  

Network

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Synonyms

  • 4-[(E)-2-(3,4,5-trimethoxyphenyl)vinyl]aniline
  • [4-[(E)-2-(3,4,5-trimethoxyphenyl)vinyl]phenyl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 19, subfamily A, polypeptide 1 Starlite/ChEMBL References
Homo sapiens NAD(P)H dehydrogenase, quinone 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Giardia lamblia NADPH oxidoreductase, putative Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis NAD(P)H dehydrogenase, putative Get druggable targets OG5_130380 All targets in OG5_130380
Giardia lamblia NADPH oxidoreductase, putative Get druggable targets OG5_130380 All targets in OG5_130380
Giardia lamblia NADPH oxidoreductase, putative Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis NAD(P)H dehydrogenase, putative Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis NAD(P)H dehydrogenase, putative Get druggable targets OG5_130380 All targets in OG5_130380

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trichomonas vaginalis NAD(P)H dehydrogenase, putative NAD(P)H dehydrogenase, quinone 2 231 aa 213 aa 26.3 %
Trypanosoma cruzi cytochrome P450, putative cytochrome P450, family 19, subfamily A, polypeptide 1 503 aa 425 aa 18.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Giardia lamblia NADPH oxidoreductase, putative 0.0096 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0096 1 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0096 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Giardia lamblia NADPH oxidoreductase, putative 0.0096 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0096 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 25 uM Cytotoxic concentration required to inhibit 50% cell growth in A-549 lung carcinoma cell lines ChEMBL. 1875350
ED50 (functional) > 25 uM Cytotoxic concentration required to inhibit 50% cell growth in MCF-7 breast carcinoma cell lines ChEMBL. 1875350
ED50 (functional) > 25 uM Cytotoxic concentration required to inhibit 50% cell growth in HT-29 colon adenocarcinoma cell lines ChEMBL. 1875350
ED50 (functional) > 25 uM Cytotoxic concentration required to inhibit 50% cell growth in SKMEL-5 melanoma cell lines ChEMBL. 1875350
ED50 (functional) > 25 uM Cytotoxic concentration required to inhibit 50% cell growth in MLM melanoma cell lines ChEMBL. 1875350
ED50 (functional) > 25 uM Cytotoxic concentration required to inhibit 50% cell growth in A-549 lung carcinoma cell lines ChEMBL. 1875350
ED50 (functional) > 25 uM Cytotoxic concentration required to inhibit 50% cell growth in MCF-7 breast carcinoma cell lines ChEMBL. 1875350
ED50 (functional) > 25 uM Cytotoxic concentration required to inhibit 50% cell growth in HT-29 colon adenocarcinoma cell lines ChEMBL. 1875350
ED50 (functional) > 25 uM Cytotoxic concentration required to inhibit 50% cell growth in SKMEL-5 melanoma cell lines ChEMBL. 1875350
IC50 (binding) = 0.27 uM Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) by UV-vis microplate reader analysis ChEMBL. 20558073
IC50 (binding) = 0.9 uM Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins ChEMBL. 20558073
Inhibition (binding) = 90.86 % Inhibition of human aromatase at 20 ug/ml preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins ChEMBL. 20558073
Km (binding) = 6.25 uM Inhibition of human aromatase at IC50 concentration preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins ChEMBL. 20558073
Vmax (binding) = 35.4 pmol/min Inhibition of human aromatase assessed per mg of protein at IC50 concentration preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins ChEMBL. 20558073

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.