Detailed information for compound 1403421

Basic information

Technical information
  • TDR Targets ID: 1403421
  • Name: ethyl 5-amino-4-[(2,4-dichlorobenzoyl)amino]- 2H-pyrazole-3-carboxylate
  • MW: 343.165 | Formula: C13H12Cl2N4O3
  • H donors: 3 H acceptors: 3 LogP: 3.06 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1[nH]nc(c1NC(=O)c1ccc(cc1Cl)Cl)N
  • InChi: 1S/C13H12Cl2N4O3/c1-2-22-13(21)10-9(11(16)19-18-10)17-12(20)7-4-3-6(14)5-8(7)15/h3-5H,2H2,1H3,(H,17,20)(H3,16,18,19)
  • InChiKey: VPRPCJIUQGRCRK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-amino-4-[[(2,4-dichlorophenyl)-oxomethyl]amino]-2H-pyrazole-3-carboxylic acid ethyl ester
  • 5-amino-4-[(2,4-dichlorobenzoyl)amino]-2H-pyrazole-3-carboxylic acid ethyl ester
  • ethyl 5-amino-4-[(2,4-dichlorophenyl)carbonylamino]-2H-pyrazole-3-carboxylate
  • SMR000059995
  • Oprea1_339440
  • ZINC03214029
  • MLS000056995

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arachidonate 15-lipoxygenase Starlite/ChEMBL No references
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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 15-lipoxygenase 662 aa 590 aa 23.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0028 0.0195 0.0756
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0077 0.2586 0.5
Brugia malayi Amidase family protein 0.0028 0.0195 0.0195
Plasmodium falciparum lysophospholipase, putative 0.0077 0.2586 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0028 0.0195 0.0195
Brugia malayi putative amidase 0.0028 0.0195 0.0195
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0028 0.0195 0.5
Leishmania major monoglyceride lipase, putative 0.0077 0.2586 1
Plasmodium falciparum esterase, putative 0.0077 0.2586 1
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0028 0.0195 0.0195
Brugia malayi Amidase family protein 0.0028 0.0195 0.0195
Trypanosoma brucei monoglyceride lipase, putative 0.0077 0.2586 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0028 0.0195 0.0195
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0077 0.2586 0.5
Loa Loa (eye worm) amidase 0.0028 0.0195 0.0195
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0077 0.2586 0.5
Trypanosoma cruzi monoglyceride lipase, putative 0.0077 0.2586 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0028 0.0195 0.5
Mycobacterium ulcerans hypothetical protein 0.0077 0.2586 1
Trichomonas vaginalis conserved hypothetical protein 0.0077 0.2586 0.5
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0028 0.0195 0.0195
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0077 0.2586 0.5
Plasmodium falciparum lysophospholipase, putative 0.0077 0.2586 1
Plasmodium falciparum lysophospholipase, putative 0.0077 0.2586 1
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0028 0.0195 0.0756
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0067 0.2069 0.2069
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0067 0.2069 0.2069
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0028 0.0195 0.0195
Mycobacterium tuberculosis Possible lysophospholipase 0.0077 0.2586 1
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0077 0.2586 1
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0077 0.2586 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0077 0.2586 0.5
Schistosoma mansoni fatty-acid amide hydrolase 0.0028 0.0195 0.0195
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0077 0.2586 0.5
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0028 0.0195 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0077 0.2586 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0077 0.2586 0.5
Schistosoma mansoni lipoxygenase 0.0067 0.2069 0.2069
Plasmodium vivax PST-A protein 0.0077 0.2586 1
Mycobacterium ulcerans lysophospholipase 0.0077 0.2586 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0077 0.2586 0.5
Loa Loa (eye worm) amidase 0.0028 0.0195 0.0195

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (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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