Detailed information for compound 1434285

Basic information

Technical information
  • TDR Targets ID: 1434285
  • Name: [2-[(3,5-dimethoxyphenyl)amino]-2-oxoethyl] 5 ,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine- 2-carboxylate
  • MW: 385.374 | Formula: C18H19N5O5
  • H donors: 1 H acceptors: 5 LogP: 1.93 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(NC(=O)COC(=O)c2nc3n(n2)c(C)cc(n3)C)cc(c1)OC
  • InChi: 1S/C18H19N5O5/c1-10-5-11(2)23-18(19-10)21-16(22-23)17(25)28-9-15(24)20-12-6-13(26-3)8-14(7-12)27-4/h5-8H,9H2,1-4H3,(H,20,24)
  • InChiKey: XJQSWFMVPICVKH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(3,5-dimethoxyphenyl)amino]-2-oxo-ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
  • 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid [2-[(3,5-dimethoxyphenyl)amino]-2-oxoethyl] ester
  • 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid [2-[(3,5-dimethoxyphenyl)amino]-2-keto-ethyl] ester
  • MLS000565673
  • ZINC03278600
  • SMR000152831
  • T5216770

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus sentrin specific protease 1 0.0245 0.8223 0.8145
Plasmodium falciparum sentrin-specific protease 1 0.0245 0.8223 0.5
Chlamydia trachomatis deubiquitinase/deneddylase Dub2 0.0068 0.0424 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 1 1
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0245 0.8223 1
Trypanosoma cruzi hypothetical protein 0.0068 0.0424 0.5
Trypanosoma brucei SUMO1/Ulp2, putative 0.0068 0.0424 0.5
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0068 0.0424 0.0516
Loa Loa (eye worm) hypothetical protein 0.0245 0.8223 0.8145
Plasmodium vivax sentrin-specific protease 1, putative 0.0245 0.8223 1
Onchocerca volvulus 0.0068 0.0424 1
Echinococcus multilocularis sentrin specific protease 1 0.0245 0.8223 0.8145
Trypanosoma cruzi SUMO1/Ulp2, putative 0.0068 0.0424 0.5
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0068 0.0424 0.0424
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0245 0.8223 0.8223
Giardia lamblia Sentrin specific protease, putative 0.0068 0.0424 0.5
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0245 0.8223 1
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0245 0.8223 1
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0068 0.0424 0.0424
Toxoplasma gondii Ulp1 protease family, C-terminal catalytic domain-containing protein 0.0245 0.8223 1
Leishmania major SUMO1/Ulp2, putative,cysteine peptidase, Clan CA, family C48, putative 0.0068 0.0424 0.5
Trypanosoma cruzi cysteine peptidase, Clan CA, family C48, putative 0.0068 0.0424 0.5
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0068 0.0424 0.0516
Chlamydia trachomatis deubiquitinase/deneddylase Dub1 0.0068 0.0424 0.5
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0068 0.0424 0.0424
Echinococcus granulosus survival motor neuron protein 1 0.0286 1 1
Echinococcus multilocularis survival motor neuron protein 1 0.0286 1 1
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0245 0.8223 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 14.12537545 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 14.12537545 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 15.84893192 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 28.18382931 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 0.0738 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) = 0.4467 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (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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