Detailed information for compound 461846

Basic information

Technical information
  • TDR Targets ID: 461846
  • Name: (1S,2R,3S,4R)-2,3-dihydroxy-4-[7-[[(1R,2S)-2- phenylcyclopropyl]amino]-5-propylsulfanyltria zolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carb oxylic acid
  • MW: 470.545 | Formula: C22H26N6O4S
  • H donors: 4 H acceptors: 8 LogP: 2.68 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2c(n1)n(nn2)[C@@H]1C[C@@H]([C@H]([C@H]1O)O)C(=O)O
  • InChi: 1S/C22H26N6O4S/c1-2-8-33-22-24-19(23-14-9-12(14)11-6-4-3-5-7-11)16-20(25-22)28(27-26-16)15-10-13(21(31)32)17(29)18(15)30/h3-7,12-15,17-18,29-30H,2,8-10H2,1H3,(H,31,32)(H,23,24,25)/t12-,13-,14+,15+,17+,18-/m0/s1
  • InChiKey: KERJWBKULGUMDV-SSDGSGIASA-N  


Substructure search Similarity search

Network

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Synonyms

  • (1S,2R,3S,4R)-2,3-dihydroxy-4-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyl-triazolo[4,5-d]pyrimidin-3-yl]cyclopentanecarboxylic acid
  • (1S,2R,3S,4R)-2,3-dihydroxy-4-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-(propylthio)-3-triazolo[4,5-d]pyrimidinyl]cyclopentanecarboxylic acid
  • (1S,2R,3S,4R)-2,3-dihydroxy-4-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyl-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid
  • (1S,2R,3S,4R)-2,3-dihydroxy-4-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-(propylthio)triazolo[4,5-d]pyrimidin-3-yl]cyclopentanecarboxylic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens purinergic receptor P2Y, G-protein coupled, 12 Starlite/ChEMBL References

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
Schistosoma mansoni hypothetical protein 0.0067 0.2911 0.3218
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0106 0.594 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0508 0.0855
Echinococcus multilocularis jun protein 0.0082 0.4089 0.3772
Echinococcus multilocularis 6 phosphofructokinase 0.0106 0.594 0.5722
Echinococcus granulosus lysosomal alpha glucosidase 0.0159 1 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.0508 0.0855
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0106 0.594 1
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0106 0.594 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.2348 0.3387
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.2348 0.251
Schistosoma mansoni alpha-glucosidase 0.0137 0.8301 1
Echinococcus granulosus 6 phosphofructokinase 0.0106 0.594 0.5722
Plasmodium vivax 6-phosphofructokinase, putative 0.0029 0 0.5
Brugia malayi 6-phosphofructokinase 0.0106 0.594 0.5791
Brugia malayi 6-phosphofructokinase 0.0106 0.594 0.5791
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0106 0.594 1
Brugia malayi bZIP transcription factor family protein 0.0082 0.4089 0.3873
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0082 0.4089 0.3772
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0029 0 0.5
Onchocerca volvulus 0.0092 0.4857 1
Schistosoma mansoni alpha glucosidase 0.0035 0.0508 0.0195
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0082 0.4089 0.3772
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0029 0 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.2348 0.1938
Echinococcus granulosus jun protein 0.0082 0.4089 0.3772
Schistosoma mansoni jun-related protein 0.0067 0.2911 0.3218
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0029 0 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.2348 0.1938
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0035 0.0508 0.0161
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1534 0.1224
Plasmodium vivax 6-phosphofructokinase, putative 0.0029 0 0.5
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0106 0.594 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0159 1 1
Trichomonas vaginalis phosphofructokinase, putative 0.0106 0.594 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0035 0.0508 0.0855
Leishmania major ATP-dependent phosphofructokinase 0.0106 0.594 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0035 0.0508 0.2165
Loa Loa (eye worm) 6-phosphofructokinase 0.0106 0.594 0.5791
Schistosoma mansoni alpha-glucosidase 0.0137 0.8301 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0035 0.0508 0.0161
Loa Loa (eye worm) phosphofructokinase 0.0106 0.594 0.5791
Schistosoma mansoni 6-phosphofructokinase 0.0106 0.594 0.7029
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.0508 0.0855
Entamoeba histolytica phosphofructokinase, putative 0.0106 0.594 1
Loa Loa (eye worm) hypothetical protein 0.008 0.3917 0.3694
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.0508 0.0855
Brugia malayi hypothetical protein 0.0064 0.2739 0.2473
Loa Loa (eye worm) hypothetical protein 0.0049 0.1534 0.1224
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0159 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0508 0.0855
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0508 0.0855
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.2348 0.251
Entamoeba histolytica phosphofructokinase, putative 0.0106 0.594 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0159 1 1
Trichomonas vaginalis phosphofructokinase, putative 0.0106 0.594 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1534 0.1224
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0029 0 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0508 0.0855
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0508 0.0855
Trichomonas vaginalis phosphofructokinase, putative 0.0106 0.594 1
Trichomonas vaginalis phosphofructokinase, putative 0.0106 0.594 1
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0029 0 0.5
Trichomonas vaginalis sucrase-isomaltase, putative 0.0035 0.0508 0.0855
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1534 0.1224
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.2348 1
Schistosoma mansoni 6-phosphofructokinase 0.0106 0.594 0.7029
Mycobacterium ulcerans 6-phosphofructokinase 0.0106 0.594 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0106 0.594 0.5791
Entamoeba histolytica phosphofructokinase, putative 0.0106 0.594 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.0508 0.0855
Brugia malayi phosphofructokinase 0.0106 0.594 0.5791

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 16 ml/min.kg Plasma clearance in rat at 3 mg/kg, iv ChEMBL. 17827008
Ki (binding) = -9.6 Displacement of [125I] labeled ligand from human P2Y12 receptor in human platelets ChEMBL. 17827008
Log Ki (binding) = 9.6 Displacement of [125I] labeled ligand from human P2Y12 receptor in human platelets ChEMBL. 17827008
t1/2 (ADMET) = 0.5 hr Half life in rat at 3 mg/kg, iv ChEMBL. 17827008
Vdss (ADMET) = 0.5 L/Kg Volume of distribution at steady state in rat at 3 mg/kg, iv ChEMBL. 17827008

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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