Detailed information for compound 346723

Basic information

Technical information
  • TDR Targets ID: 346723
  • Name: 2-(4-ethylpiperazin-1-yl)-5-[[6-methoxy-7-(2- methoxyethoxy)quinazolin-4-yl]amino]cyclohexa -2,5-diene-1,4-dione
  • MW: 467.518 | Formula: C24H29N5O5
  • H donors: 1 H acceptors: 4 LogP: 2.04 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCOc1cc2ncnc(c2cc1OC)NC1=CC(=O)C(=CC1=O)N1CCN(CC1)CC
  • InChi: 1S/C24H29N5O5/c1-4-28-5-7-29(8-6-28)19-14-20(30)18(12-21(19)31)27-24-16-11-22(33-3)23(34-10-9-32-2)13-17(16)25-15-26-24/h11-15H,4-10H2,1-3H3,(H,25,26,27)
  • InChiKey: VZJKXXJUTFHHOB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(4-ethylpiperazin-1-yl)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-1,4-benzoquinone
  • 2-(4-ethyl-1-piperazinyl)-5-[[6-methoxy-7-(2-methoxyethoxy)-4-quinazolinyl]amino]-1,4-benzoquinone
  • 2-(4-ethylpiperazino)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-p-benzoquinone
  • 2-(4-ethylpiperazin-1-yl)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-p-benzoquinone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens kinase insert domain receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_130320 All targets in OG5_130320
Onchocerca volvulus Tyrosine kinase homolog Get druggable targets OG5_130320 All targets in OG5_130320
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
Loa Loa (eye worm) TK/KIN16 protein kinase Get druggable targets OG5_130320 All targets in OG5_130320
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 granulosus neuroglian 0.0014 0.0047 0.0047
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0627 1 1
Echinococcus granulosus twitchin 0.0014 0.0047 0.0047
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0627 1 1
Echinococcus multilocularis dihydrofolate reductase 0.0627 1 1
Onchocerca volvulus 0.0167 0.2522 0.9504
Brugia malayi thymidylate synthase 0.0092 0.1314 0.1314
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0183 0.2781 0.2781
Schistosoma mansoni nephrin 0.0014 0.0047 0.0047
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0355 0.5584 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0106 0.0106
Loa Loa (eye worm) hypothetical protein 0.0018 0.0106 0.0106
Echinococcus multilocularis neuroglian 0.0014 0.0047 0.0047
Onchocerca volvulus Tyrosine kinase homolog 0.0171 0.2586 1
Loa Loa (eye worm) dihydrofolate reductase 0.0627 1 1
Schistosoma mansoni cell adhesion molecule 0.0015 0.0059 0.0059
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0355 0.5584 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0092 0.1314 0.0828
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0092 0.1314 0.1314
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0529 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0183 0.2781 0.2781
Loa Loa (eye worm) hypothetical protein 0.0015 0.0059 0.0059
Echinococcus granulosus roundabout 2 0.0018 0.0106 0.0106
Echinococcus granulosus dihydrofolate reductase 0.0627 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0355 0.5584 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0355 0.5584 0.5
Brugia malayi Dihydrofolate reductase 0.0627 1 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0059 0.0059
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0355 0.5584 0.5
Schistosoma mansoni dihydrofolate reductase 0.0627 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0627 1 1
Echinococcus granulosus thymidylate synthase 0.0092 0.1314 0.1314
Loa Loa (eye worm) thymidylate synthase 0.0092 0.1314 0.1314
Echinococcus multilocularis roundabout 2 0.0018 0.0106 0.0106
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0355 0.5584 0.5
Brugia malayi hypothetical protein 0.0044 0.0529 0.0529
Echinococcus multilocularis thymidylate synthase 0.0092 0.1314 0.1314
Chlamydia trachomatis dihydrofolate reductase 0.0627 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 133 nM Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP ChEMBL. 16302797
IC50 (binding) = 133 nM Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP ChEMBL. 16302797
IC50 (binding) = 270.6 nM Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 100 uM glutathione ChEMBL. 16302797
IC50 (binding) = 270.6 nM Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 100 uM glutathione ChEMBL. 16302797
IC50 (binding) > 1000 nM Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma ChEMBL. 16302797
IC50 (binding) > 1000 nM Inhibitory activity against VEGF stimulated autophosphorylation of VEGFR2 expressed in KDR15 cells ChEMBL. 16302797
IC50 (binding) > 1000 nM Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma ChEMBL. 16302797
IC50 (binding) > 1000 nM Inhibitory activity against VEGF stimulated autophosphorylation of VEGFR2 expressed in KDR15 cells ChEMBL. 16302797

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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