Detailed information for compound 431322

Basic information

Technical information
  • TDR Targets ID: 431322
  • Name: N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophen yl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phe nyl]-2,2,2-trifluoroacetamide
  • MW: 515.46 | Formula: C25H21F4N5O3
  • H donors: 2 H acceptors: 4 LogP: 4.21 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(C(F)(F)F)Nc1ccc(cc1)Cc1[nH]c2c(n1)n(CC1CC1)c(=O)n(c2=O)Cc1ccccc1F
  • InChi: 1S/C25H21F4N5O3/c26-18-4-2-1-3-16(18)13-34-22(35)20-21(33(24(34)37)12-15-5-6-15)32-19(31-20)11-14-7-9-17(10-8-14)30-23(36)25(27,28)29/h1-4,7-10,15H,5-6,11-13H2,(H,30,36)(H,31,32)
  • InChiKey: NVJPVJJNHGCISJ-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2,2,2-trifluoro-acetamide
  • N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2,2,2-trifluoro-ethanamide
  • N-[4-[[3-(cyclopropylmethyl)-1-(2-fluorobenzyl)-2,6-diketo-7H-purin-8-yl]methyl]phenyl]-2,2,2-trifluoro-acetamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phosphoenolpyruvate carboxykinase 1 (soluble) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Chlamydia trachomatis phosphoenolpyruvate carboxykinase Get druggable targets OG5_129007 All targets in OG5_129007
Brugia malayi phosphoenolpyruvate carboxykinase [GTP] Get druggable targets OG5_129007 All targets in OG5_129007
Treponema pallidum phosphoenolpyruvate carboxykinase Get druggable targets OG5_129007 All targets in OG5_129007
Giardia lamblia Phosphoenolpyruvate carboxykinase Get druggable targets OG5_129007 All targets in OG5_129007
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative Get druggable targets OG5_129007 All targets in OG5_129007
Echinococcus multilocularis phosphoenolpyruvate carboxykinase Get druggable targets OG5_129007 All targets in OG5_129007
Schistosoma mansoni phosphoenolpyruvate carboxykinase Get druggable targets OG5_129007 All targets in OG5_129007
Echinococcus granulosus phosphoenolpyruvate carboxykinase Get druggable targets OG5_129007 All targets in OG5_129007
Brugia malayi phosphoenolpyruvate carboxykinase [GTP] Get druggable targets OG5_129007 All targets in OG5_129007
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative Get druggable targets OG5_129007 All targets in OG5_129007
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative Get druggable targets OG5_129007 All targets in OG5_129007
Schistosoma japonicum ko:K01596 phosphoenolpyruvate carboxykinase (GTP) [EC4.1.1.32], putative Get druggable targets OG5_129007 All targets in OG5_129007
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative Get druggable targets OG5_129007 All targets in OG5_129007
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129007 All targets in OG5_129007
Mycobacterium tuberculosis Probable iron-regulated phosphoenolpyruvate carboxykinase [GTP] PckA (phosphoenolpyruvate carboxylase) (PEPCK)(pep carboxykinase Get druggable targets OG5_129007 All targets in OG5_129007
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative Get druggable targets OG5_129007 All targets in OG5_129007
Loa Loa (eye worm) phosphoenolpyruvate carboxykinase cytosolic family member Get druggable targets OG5_129007 All targets in OG5_129007
Mycobacterium ulcerans phosphoenolpyruvate carboxykinase Get druggable targets OG5_129007 All targets in OG5_129007
Mycobacterium leprae PROBABLE IRON-REGULATED PHOSPHOENOLPYRUVATE CARBOXYKINASE [GTP] PCKA (PHOSPHOENOLPYRUVATE CARBOXYLASE) (PEPCK)(PEP CARBOXYKINASE Get druggable targets OG5_129007 All targets in OG5_129007
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative Get druggable targets OG5_129007 All targets in OG5_129007
Onchocerca volvulus Get druggable targets OG5_129007 All targets in OG5_129007
Loa Loa (eye worm) phosphoenolpyruvate carboxykinase Get druggable targets OG5_129007 All targets in OG5_129007
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative Get druggable targets OG5_129007 All targets in OG5_129007

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
Giardia lamblia Phosphoenolpyruvate carboxykinase 0.0088 0.0259 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.1532 1 1
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.0707 0.4436 0.4288
Mycobacterium ulcerans amidase 0.0185 0.0911 1
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0185 0.0911 0.5
Leishmania major hypothetical protein, conserved 0.0707 0.4436 1
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0185 0.0911 1
Loa Loa (eye worm) hypothetical protein 0.1532 1 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.1532 1 1
Loa Loa (eye worm) amidase 0.0185 0.0911 0.067
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0185 0.0911 0.067
Brugia malayi Amidase family protein 0.0185 0.0911 0.067
Mycobacterium ulcerans amidase 0.0185 0.0911 1
Trypanosoma brucei lipase domain protein, putative 0.0707 0.4436 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0185 0.0911 0.067
Schistosoma mansoni amidase 0.1532 1 1
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0185 0.0911 1
Schistosoma mansoni fatty-acid amide hydrolase 0.1532 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0707 0.4436 1
Trypanosoma cruzi hypothetical protein, conserved 0.0707 0.4436 1
Mycobacterium ulcerans amidase 0.0185 0.0911 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0088 0.0259 0.0583
Onchocerca volvulus 0.0707 0.4436 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0185 0.0911 0.067
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0185 0.0911 1
Trichomonas vaginalis lipase containing protein, putative 0.0707 0.4436 1
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0185 0.0911 1
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0185 0.0911 0.5
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0185 0.0911 0.067
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0068 0.0126 0.0283
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0088 0.0259 0.0583
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0185 0.0911 1
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0185 0.0911 1
Loa Loa (eye worm) lipase 0.0707 0.4436 0.4288
Mycobacterium tuberculosis Carboxylesterase LipT 0.0159 0.0741 0.7384
Loa Loa (eye worm) amidase 0.0185 0.0911 0.067
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0185 0.0911 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0185 0.0911 1
Brugia malayi putative amidase 0.0185 0.0911 0.067
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0185 0.0911 1
Brugia malayi Lipase family protein 0.0707 0.4436 0.4288
Echinococcus granulosus fatty acid amide hydrolase 1 0.1532 1 1
Mycobacterium ulcerans peptide amidase, GatA 0.0185 0.0911 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0159 0.0741 0.7384
Mycobacterium ulcerans amidase 0.0185 0.0911 1
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0185 0.0911 0.5
Brugia malayi Amidase family protein 0.0185 0.0911 0.067
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0088 0.0259 0.0583
Mycobacterium ulcerans amidase 0.0185 0.0911 1
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0185 0.0911 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0088 0.0259 0.0583
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0185 0.0911 0.067
Trichomonas vaginalis lipase containing protein, putative 0.0707 0.4436 1
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.0707 0.4436 0.4288
Trypanosoma brucei lipase domain protein, putative 0.0707 0.4436 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0088 0.0259 0.0583
Echinococcus granulosus fatty acid amide hydrolase 1 0.1532 1 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0068 0.0126 0.0283
Echinococcus granulosus fatty acid amide hydrolase 1 0.0185 0.0911 0.067

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.8 uM Inhibition of human cPEPCK ChEMBL. 17532214
IC50 (binding) = 1.8 uM Inhibition of human cPEPCK ChEMBL. 17532214

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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