Detailed information for compound 431380

Basic information

Technical information
  • TDR Targets ID: 431380
  • Name: N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophen yl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phe nyl]-1,3-dimethylpyrazole-4-sulfonamide
  • MW: 577.63 | Formula: C28H28FN7O4S
  • H donors: 2 H acceptors: 6 LogP: 3.15 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cn1nc(c(c1)S(=O)(=O)Nc1ccc(cc1)Cc1[nH]c2c(n1)n(CC1CC1)c(=O)n(c2=O)Cc1ccccc1F)C
  • InChi: 1S/C28H28FN7O4S/c1-17-23(16-34(2)32-17)41(39,40)33-21-11-9-18(10-12-21)13-24-30-25-26(31-24)35(14-19-7-8-19)28(38)36(27(25)37)15-20-5-3-4-6-22(20)29/h3-6,9-12,16,19,33H,7-8,13-15H2,1-2H3,(H,30,31)
  • InChiKey: FOWJIKMBXHGMKS-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]-1,3-dimethyl-pyrazole-4-sulfonamide
  • N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1,3-dimethyl-4-pyrazolesulfonamide
  • N-[4-[[3-(cyclopropylmethyl)-1-(2-fluorobenzyl)-2,6-diketo-7H-purin-8-yl]methyl]phenyl]-1,3-dimethyl-pyrazole-4-sulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phosphoenolpyruvate carboxykinase 1 (soluble) Starlite/ChEMBL References
Rattus norvegicus Phosphoenolpyruvate carboxykinase, cytosolic [GTP] Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis 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
Loa Loa (eye worm) phosphoenolpyruvate carboxykinase 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
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
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 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
Mycobacterium ulcerans phosphoenolpyruvate carboxykinase Get druggable targets OG5_129007 All targets in OG5_129007
Chlamydia trachomatis 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
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129007 All targets in OG5_129007
Giardia lamblia 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
Schistosoma mansoni phosphoenolpyruvate carboxykinase 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
Onchocerca volvulus 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
Treponema pallidum phosphoenolpyruvate carboxykinase Get druggable targets OG5_129007 All targets in OG5_129007

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Phosphoenolpyruvate carboxykinase, cytosolic [GTP]   622 aa 613 aa 59.5 %
Onchocerca volvulus Phosphoenolpyruvate carboxykinase, cytosolic [GTP]   622 aa 603 aa 60.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0171 0.8774 0.7943
Loa Loa (eye worm) hypothetical protein 0.0105 0.4679 0.4679
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0154 0.7699 0.7699
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0191 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0154 0.7699 0.7699
Brugia malayi Latrophilin receptor protein 2 0.0049 0.1174 0.1174
Mycobacterium tuberculosis Probable iron-regulated phosphoenolpyruvate carboxykinase [GTP] PckA (phosphoenolpyruvate carboxylase) (PEPCK)(pep carboxykinase 0.0191 1 0.5
Onchocerca volvulus 0.0171 0.8774 0.5
Mycobacterium ulcerans phosphoenolpyruvate carboxykinase 0.0191 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0154 0.7699 0.7699
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0191 1 1
Brugia malayi hypothetical protein 0.0075 0.2814 0.2814
Brugia malayi phosphoenolpyruvate carboxykinase [GTP] 0.0191 1 1
Giardia lamblia Phosphoenolpyruvate carboxykinase 0.0191 1 0.5
Echinococcus granulosus phosphoenolpyruvate carboxykinase 0.0191 1 1
Loa Loa (eye worm) phosphoenolpyruvate carboxykinase 0.0191 1 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0191 1 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0191 1 1
Loa Loa (eye worm) phosphoenolpyruvate carboxykinase cytosolic family member 0.0191 1 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0191 1 1
Echinococcus multilocularis phosphoenolpyruvate carboxykinase 0.0191 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0049 0.1174 0.1174
Treponema pallidum phosphoenolpyruvate carboxykinase 0.0191 1 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0105 0.4679 0.4679
Brugia malayi Calcitonin receptor-like protein seb-1 0.0154 0.7699 0.7699
Chlamydia trachomatis phosphoenolpyruvate carboxykinase 0.0191 1 0.5
Schistosoma mansoni phosphoenolpyruvate carboxykinase 0.0191 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0049 0.1174 0.1174
Mycobacterium leprae PROBABLE IRON-REGULATED PHOSPHOENOLPYRUVATE CARBOXYKINASE [GTP] PCKA (PHOSPHOENOLPYRUVATE CARBOXYLASE) (PEPCK)(PEP CARBOXYKINASE 0.0191 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0191 1 1
Schistosoma mansoni hypothetical protein 0.0105 0.4679 0.3971
Loa Loa (eye worm) hypothetical protein 0.0049 0.1174 0.1174
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0171 0.8774 0.7943

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 5.57 uM Inhibition of cPEPCK in rat H4IIE cells assessed as effect on glucose production ChEMBL. 17532214
EC50 (binding) = 5.57 uM Inhibition of cPEPCK in rat H4IIE cells assessed as effect on glucose production ChEMBL. 17532214
IC50 (binding) = 0.24 uM Inhibition of human cPEPCK ChEMBL. 17532214
IC50 (binding) = 0.24 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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