Detailed information for compound 1281512

Basic information

Technical information
  • TDR Targets ID: 1281512
  • Name: methyl 4-[(4-dimethylamino-6-ethylamino-1,3,5 -triazin-2-yl)oxy]benzoate
  • MW: 317.343 | Formula: C15H19N5O3
  • H donors: 1 H acceptors: 4 LogP: 2.83 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNc1nc(Oc2ccc(cc2)C(=O)OC)nc(n1)N(C)C
  • InChi: 1S/C15H19N5O3/c1-5-16-13-17-14(20(2)3)19-15(18-13)23-11-8-6-10(7-9-11)12(21)22-4/h6-9H,5H2,1-4H3,(H,16,17,18,19)
  • InChiKey: QFXDMBNBBATTKK-UHFFFAOYSA-N  

Network

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Synonyms

  • 4-[(4-dimethylamino-6-ethylamino-1,3,5-triazin-2-yl)oxy]benzoic acid methyl ester
  • 4-[(4-dimethylamino-6-ethylamino-s-triazin-2-yl)oxy]benzoic acid methyl ester
  • ZINC00203347
  • MLS000085270
  • SMR000020008
  • methyl 4-{[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy}benzoate
  • Oprea1_206452
  • AQ-184/41465718

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0476 0.2748 0.6834
Loa Loa (eye worm) hypothetical protein 0.0562 0.358 0.3368
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0476 0.2748 0.2941
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0562 0.358 0.933
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0367 0.1708 0.1599
Loa Loa (eye worm) matrixin family protein 0.0406 0.2079 0.1817
Brugia malayi Matrixin family protein 0.0822 0.6075 1
Echinococcus granulosus adam 17 protease 0.0644 0.4365 0.5028
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0586 0.3804 1
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.0277 0.0834 0.1373
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.1045 0.8217 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.1045 0.8217 1
Brugia malayi ADAM-TS Spacer 1 family protein 0.052 0.3176 0.5229
Brugia malayi Hemopexin family protein 0.026 0.0672 0.1106
Schistosoma mansoni hypothetical protein 0.026 0.0672 0.0608
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0223 0.032 0.5
Loa Loa (eye worm) matrixin family protein 0.0822 0.6075 0.5945
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0223 0.032 0.0527
Mycobacterium ulcerans hydrolase 0.0223 0.032 0.5
Echinococcus multilocularis adam 17 protease 0.0586 0.3804 0.4304
Onchocerca volvulus Matrix metalloproteinase homolog 0.0406 0.2079 0.2786
Onchocerca volvulus Matrilysin homolog 0.0785 0.5723 1
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0367 0.1708 0.1599
Brugia malayi hypothetical protein 0.0239 0.0469 0.0772
Loa Loa (eye worm) hypothetical protein 0.052 0.3176 0.2951
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0476 0.2748 0.2941
Mycobacterium leprae PROBABLE HYDROLASE 0.0223 0.032 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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