Detailed information for compound 251301

Basic information

Technical information
  • TDR Targets ID: 251301
  • Name: 2-hydroxy-5-[[5-[[(2S)-4-hydroxy-1,4-dioxobut an-2-yl]carbamoyl]pyrimidin-2-yl]methylsulfam oyl]benzoic acid
  • MW: 452.395 | Formula: C17H16N4O9S
  • H donors: 5 H acceptors: 11 LogP: -1.24 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C[C@@H](NC(=O)c1cnc(nc1)CNS(=O)(=O)c1ccc(c(c1)C(=O)O)O)CC(=O)O
  • InChi: 1S/C17H16N4O9S/c22-8-10(3-15(24)25)21-16(26)9-5-18-14(19-6-9)7-20-31(29,30)11-1-2-13(23)12(4-11)17(27)28/h1-2,4-6,8,10,20,23H,3,7H2,(H,21,26)(H,24,25)(H,27,28)/t10-/m0/s1
  • InChiKey: USLNDGYXFRVAEJ-JTQLQIEISA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[[5-[[(1S)-1-formyl-3-hydroxy-3-oxo-propyl]carbamoyl]pyrimidin-2-yl]methylsulfamoyl]-2-hydroxy-benzoic acid
  • 5-[[5-[[[(1S)-1-formyl-3-hydroxy-3-oxopropyl]amino]-oxomethyl]-2-pyrimidinyl]methylsulfamoyl]-2-hydroxybenzoic acid
  • 2-hydroxy-5-[[5-[[(2S)-4-hydroxy-1,4-dioxo-butan-2-yl]carbamoyl]pyrimidin-2-yl]methylsulfamoyl]benzoic acid
  • 5-[[5-[[(1S)-1-formyl-3-hydroxy-3-keto-propyl]carbamoyl]pyrimidin-2-yl]methylsulfamoyl]-2-hydroxy-benzoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens caspase 3, apoptosis-related cysteine peptidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni caspase-7 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma mansoni caspase-3 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma japonicum ko:K02187 caspase 3, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma japonicum ko:K04397 caspase 7, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus granulosus caspase Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus granulosus caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cell death protein 3 precursor caspase 3, apoptosis-related cysteine peptidase 277 aa 253 aa 38.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Ras-related protein R-Ras2 0.018 1 0.5
Trichomonas vaginalis rheb, putative 0.018 1 0.5
Entamoeba histolytica Ras family GTPase 0.018 1 0.5
Schistosoma mansoni caspase-3 (C14 family) 0.012 0.3465 0.5
Trichomonas vaginalis GTP-binding protein rit, putative 0.018 1 0.5
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.012 0.3465 0.3465
Echinococcus granulosus caspase 0.012 0.3465 0.3465
Trichomonas vaginalis ral, putative 0.018 1 0.5
Echinococcus multilocularis ras gtpase 0.018 1 1
Entamoeba histolytica ras-1, putative 0.018 1 0.5
Schistosoma mansoni caspase-7 (C14 family) 0.012 0.3465 0.5
Loa Loa (eye worm) Ras protein let-60 0.018 1 0.5
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.012 0.3465 0.3465
Trichomonas vaginalis ras-dva small GTPase, putative 0.018 1 0.5
Trichomonas vaginalis dexras1, putative 0.018 1 0.5
Trichomonas vaginalis rap1 and, putative 0.018 1 0.5
Echinococcus granulosus ras gtpase 0.018 1 1
Entamoeba histolytica Ras family GTPase 0.018 1 0.5
Echinococcus multilocularis caspase 0.012 0.3465 0.3465
Loa Loa (eye worm) hypothetical protein 0.018 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.02 uM Inhibitory activity against Caspase-3 ChEMBL. 12408711
Ki (binding) = 0.02 uM Inhibitory activity against Caspase-3 ChEMBL. 12408711

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.