Detailed information for compound 509067

Basic information

Technical information
  • TDR Targets ID: 509067
  • Name: benzyl N-[1-[(5-chloro-2-phenylmethoxyphenyl) methyl]-5-methylpyrazol-3-yl]carbamate
  • MW: 461.94 | Formula: C26H24ClN3O3
  • H donors: 1 H acceptors: 2 LogP: 5.73 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(n(n1)Cc1cc(Cl)ccc1OCc1ccccc1)C)OCc1ccccc1
  • InChi: 1S/C26H24ClN3O3/c1-19-14-25(28-26(31)33-18-21-10-6-3-7-11-21)29-30(19)16-22-15-23(27)12-13-24(22)32-17-20-8-4-2-5-9-20/h2-15H,16-18H2,1H3,(H,28,29,31)
  • InChiKey: BICROVYPKMNVFO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • benzyl N-[1-[(2-benzyloxy-5-chloro-phenyl)methyl]-5-methyl-pyrazol-3-yl]carbamate
  • N-[1-[(2-benzyloxy-5-chlorophenyl)methyl]-5-methyl-3-pyrazolyl]carbamic acid benzyl ester
  • phenylmethyl N-[1-[(5-chloro-2-phenylmethoxy-phenyl)methyl]-5-methyl-pyrazol-3-yl]carbamate
  • N-[1-(2-benzoxy-5-chloro-benzyl)-5-methyl-pyrazol-3-yl]carbamic acid benzyl ester
  • phenylmethyl N-[1-[[5-chloro-2-(phenylmethoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
  • phenylmethyl N-[1-[[5-chloro-2-(phenylmethoxy)phenyl]methyl]-5-methyl-pyrazol-3-yl]carbamate
  • N-[1-[[5-chloro-2-(phenylmethoxy)phenyl]methyl]-5-methyl-3-pyrazolyl]carbamic acid phenylmethyl ester
  • N-[1-[2-(benzyloxy)-5-chloro-benzyl]-5-methyl-pyrazol-3-yl]carbamic acid benzyl ester

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0479 0.5962 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0479 0.5962 1
Mycobacterium ulcerans thymidylate synthase 0.0479 0.5962 1
Chlamydia trachomatis thymidylate kinase 0.0073 0 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0479 0.5962 1
Onchocerca volvulus 0.0479 0.5962 1
Brugia malayi thymidylate synthase 0.0479 0.5962 1
Trichomonas vaginalis conserved hypothetical protein 0.0228 0.2276 1
Loa Loa (eye worm) thymidylate synthase 0.0479 0.5962 1
Loa Loa (eye worm) hypothetical protein 0.0156 0.1219 0.2044
Echinococcus granulosus biogenic amine 5HT receptor 0.0156 0.1219 0.2044
Echinococcus granulosus thymidylate synthase 0.0479 0.5962 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0156 0.1219 0.1219
Giardia lamblia CDC8 0.0073 0 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0479 0.5962 1
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0073 0 0.5
Echinococcus multilocularis serotonin receptor 0.0156 0.1219 0.2044
Entamoeba histolytica Thymidylate kinase, putative 0.0073 0 0.5
Echinococcus multilocularis serotonin receptor 0.0156 0.1219 0.2044
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0479 0.5962 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0228 0.2276 0.3818
Brugia malayi hypothetical protein 0.0228 0.2276 0.3818
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0479 0.5962 1
Echinococcus multilocularis thymidylate synthase 0.0479 0.5962 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0479 0.5962 0.5962
Loa Loa (eye worm) hypothetical protein 0.0156 0.1219 0.2044
Treponema pallidum thymidylate kinase (tmk) 0.0073 0 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0479 0.5962 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0479 0.5962 1
Mycobacterium tuberculosis Hypothetical protein 0.0228 0.2276 0.3818

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.1 Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells ChEMBL. 18462938
Log D = 3.1 Distribution coefficient, logD of the compound at pH 7.4 ChEMBL. 18462938
Log IC50 (binding) = 7.1 Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells ChEMBL. 18462938

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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