Detailed information for compound 1731404

Basic information

Technical information
  • TDR Targets ID: 1731404
  • Name: 1-(1-adamantyl)-2-[[5,6-di(phenyl)-1,2,4-tria zin-3-yl]sulfanyl]ethanone
  • MW: 441.588 | Formula: C27H27N3OS
  • H donors: 0 H acceptors: 4 LogP: 5.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C12CC3CC(C2)CC(C1)C3)CSc1nnc(c(n1)c1ccccc1)c1ccccc1
  • InChi: 1S/C27H27N3OS/c31-23(27-14-18-11-19(15-27)13-20(12-18)16-27)17-32-26-28-24(21-7-3-1-4-8-21)25(29-30-26)22-9-5-2-6-10-22/h1-10,18-20H,11-17H2
  • InChiKey: PEXROWPXPWDGOH-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(1-adamantyl)-2-[[5,6-di(phenyl)-1,2,4-triazin-3-yl]thio]ethanone
  • T0511-4376

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens prostaglandin E synthase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K00799 glutathione S-transferase [EC2.5.1.18], putative Get druggable targets OG5_131112 All targets in OG5_131112
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member Get druggable targets OG5_131112 All targets in OG5_131112
Schistosoma japonicum ko:K00799 glutathione S-transferase [EC2.5.1.18], putative Get druggable targets OG5_131112 All targets in OG5_131112

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 polyketide synthase Pks9 0.0118 0.1008 0.2155
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0084 0.0358 0.0765
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0149 0.1602 0.3424
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0208 0.2719 0.0684
Mycobacterium ulcerans Type I modular polyketide synthase 0.0208 0.2719 0.581
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0221 0.2965 0.6337
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0221 0.2965 0.6337
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0194 0.2458 0.3889
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0221 0.2965 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0201 0.2597 0.5551
Toxoplasma gondii MAPEG family protein 0.0135 0.1332 0.2601
Loa Loa (eye worm) hypothetical protein 0.0116 0.0976 0.0823
Echinococcus granulosus microsomal glutathione S transferase 3 0.0135 0.1332 0.5
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0201 0.2597 0.5551
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.017 0.1996 0.4267
Toxoplasma gondii type I fatty acid synthase, putative 0.0148 0.1576 0.3708
Mycobacterium ulcerans thioesterase TesA 0.0173 0.2058 0.4398
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0311 0.4679 1
Onchocerca volvulus 0.0362 0.5654 0.9285
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0173 0.2058 0.4398
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0221 0.2965 0.6337
Onchocerca volvulus Fatty acid synthase homolog 0.0375 0.59 1
Mycobacterium ulcerans polyketide synthase Pks13 0.0311 0.4679 1
Mycobacterium ulcerans polyketide synthase Pks9 0.0137 0.1376 0.2941
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0071 0.0118 0.0251
Mycobacterium tuberculosis Probable thioesterase TesA 0.0173 0.2058 0.4398
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0137 0.1376 0.2941
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0221 0.2965 0.6337
Loa Loa (eye worm) fatty acid synthase 0.0205 0.2666 0.4318
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0208 0.2719 0.581
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0311 0.4679 1
Mycobacterium leprae Polyketide synthase Pks13 0.0311 0.4679 1
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0221 0.2965 0.6337
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0137 0.1376 0.2941
Mycobacterium leprae Probable polyketide synthase Pks1 0.0221 0.2965 0.6337
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0167 0.1944 0.4155
Toxoplasma gondii type I fatty acid synthase, putative 0.0221 0.2965 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0208 0.2719 0.581
Mycobacterium ulcerans thioesterase 0.0173 0.2058 0.4398
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0208 0.2719 0.581
Mycobacterium ulcerans polyketide synthase 0.0208 0.2719 0.581
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0194 0.2458 0.5254
Mycobacterium ulcerans polyketide synthase 0.0221 0.2965 0.6337
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0208 0.2719 0.581
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0394 0.6268 1
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0135 0.1326 0.2574
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0167 0.1944 0.4155
Echinococcus multilocularis microsomal glutathione S transferase 3 0.0135 0.1332 0.5
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0221 0.2965 0.6337
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0208 0.2719 0.581
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0167 0.1944 0.4155
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0208 0.2719 0.581
Loa Loa (eye worm) hypothetical protein 0.0349 0.5413 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0208 0.2719 0.581
Mycobacterium ulcerans Type I modular polyketide synthase 0.0208 0.2719 0.581

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 13.9 uM Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA ChEMBL. 23527738

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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