Detailed information for compound 264762

Basic information

Technical information
  • TDR Targets ID: 264762
  • Name: 5-[(6-chloropurin-9-yl)methyl]-5-methyl-3-met hylideneoxolan-2-one
  • MW: 278.694 | Formula: C12H11ClN4O2
  • H donors: 0 H acceptors: 4 LogP: 1.72 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=C1CC(OC1=O)(C)Cn1cnc2c1ncnc2Cl
  • InChi: 1S/C12H11ClN4O2/c1-7-3-12(2,19-11(7)18)4-17-6-16-8-9(13)14-5-15-10(8)17/h5-6H,1,3-4H2,2H3
  • InChiKey: AKOCSFOHLNTLFS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[(6-chloropurin-9-yl)methyl]-5-methyl-3-methylene-tetrahydrofuran-2-one
  • 5-[(6-chloro-9-purinyl)methyl]-5-methyl-3-methylene-2-tetrahydrofuranone
  • 5-[(6-chloropurin-9-yl)methyl]-5-methyl-3-methylidene-oxolan-2-one
  • CPP3-91-1
  • NSC370995
  • PURINE-ALPHA-METHYLENE-GAMMA LACTONE DERIV

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.1362 1 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0088 0.048 0.3541
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.007 0.035 0.035
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0532 0.3798 1
Entamoeba histolytica cyclin, putative 0.0034 0.0075 0.0198
Trichomonas vaginalis cyclin B, putative 0.0081 0.0426 0.1122
Trypanosoma brucei mitotic cyclin 6 0.0081 0.0426 0.0426
Brugia malayi Cyclin, N-terminal domain containing protein 0.0081 0.0426 0.0426
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0532 0.3798 1
Echinococcus multilocularis cyclin B 0.0081 0.0426 0.0943
Loa Loa (eye worm) phosphatidylinositol 3 0.0118 0.0705 0.5236
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0034 0.0078 0.0076
Loa Loa (eye worm) hypothetical protein 0.0037 0.0098 0.0667
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0037 0.0098 0.0667
Brugia malayi Cyclin, N-terminal domain containing protein 0.0034 0.0075 0.0075
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0132 0.0813 0.1981
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1362 1 0.5
Echinococcus granulosus cyclin B 0.0081 0.0426 0.0943
Loa Loa (eye worm) hypothetical protein 0.0081 0.0426 0.3136
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.1362 1 0.5
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.1362 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0048 0.0185 0.0488
Loa Loa (eye worm) hypothetical protein 0.0203 0.1339 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.007 0.035 0.0921
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.007 0.035 0.035
Trichomonas vaginalis cyclin B, putative 0.0034 0.0075 0.0198
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0532 0.3798 0.3798
Entamoeba histolytica cyclin family protein 0.0034 0.0075 0.0198
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.1362 1 0.5
Trichomonas vaginalis cyclin A, putative 0.0081 0.0426 0.1122
Schistosoma mansoni cyclin B 0.0081 0.0426 0.0426
Loa Loa (eye worm) hypothetical protein 0.0047 0.0175 0.1248
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.1362 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0037 0.0098 0.0098
Trichomonas vaginalis cyclins, putative 0.0081 0.0426 0.1122
Echinococcus granulosus survival motor neuron protein 1 0.0203 0.1339 0.3394
Loa Loa (eye worm) hypothetical protein 0.0025 0.0011 0.0015
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0532 0.3798 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0046 0.0165 0.0165
Echinococcus multilocularis survival motor neuron protein 1 0.0203 0.1339 0.3394
Schistosoma mansoni hypothetical protein 0.0025 0.0011 0.0011
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0046 0.0165 0.024
Brugia malayi Cyclin, N-terminal domain containing protein 0.0081 0.0426 0.0426
Brugia malayi Zinc finger, C2H2 type family protein 0.0532 0.3798 0.3798
Trichomonas vaginalis cyclin B3, putative 0.0034 0.0075 0.0198
Trichomonas vaginalis cyclins, putative 0.0034 0.0075 0.0198
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.007 0.035 0.035
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.1362 1 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0056 0.0242 0.0638
Entamoeba histolytica cyclin, putative 0.0081 0.0426 0.1122
Brugia malayi latrophilin 2 splice variant baaae 0.0025 0.0011 0.0011
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0041 0.0133 0.0133
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0132 0.0813 0.0813
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0031 0.0057 0.0151
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0532 0.3798 1
Trichomonas vaginalis cyclins, putative 0.0055 0.0236 0.0621
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0532 0.3798 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0037 0.0098 0.0098
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0532 0.3798 1
Trypanosoma cruzi cyclin, putative 0.0081 0.0426 0.0426
Schistosoma mansoni cyclin B3 0.0034 0.0075 0.0075
Trichomonas vaginalis cyclin D, putative 0.0034 0.0075 0.0198
Entamoeba histolytica hypothetical protein 0.0056 0.0242 0.0638
Giardia lamblia G2/mitotic-specific cyclin B 0.0081 0.0426 1
Trichomonas vaginalis cyclin B, putative 0.0081 0.0426 0.1122
Trichomonas vaginalis cyclin B, putative 0.0081 0.0426 0.1122
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1362 1 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0034 0.0075 0.0495
Trichomonas vaginalis cyclin B, putative 0.0081 0.0426 0.1122
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0532 0.3798 1
Onchocerca volvulus 0.0081 0.0426 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.007 0.035 0.0921
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0532 0.3798 1
Leishmania major dihydroorotate dehydrogenase 0.1362 1 1
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0532 0.3798 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1362 1 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0532 0.3798 1
Brugia malayi MH2 domain containing protein 0.0088 0.048 0.048
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0132 0.0813 0.1981
Loa Loa (eye worm) hypothetical protein 0.0081 0.0426 0.3136
Entamoeba histolytica cyclin family protein 0.0034 0.0075 0.0198
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.007 0.035 0.0921
Trichomonas vaginalis cyclins, putative 0.0081 0.0426 0.1122
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0062 0.0287 0.0287
Brugia malayi hypothetical protein 0.0203 0.1339 0.1339
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1362 1 1
Schistosoma mansoni cyclins 0.0034 0.0075 0.0075
Trichomonas vaginalis cyclins, putative 0.0081 0.0426 0.1122
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0046 0.0165 0.024
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.007 0.035 0.0921
Schistosoma mansoni survival motor neuron protein 0.0041 0.0133 0.0133
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0068 0.0334 0.088
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.1362 1 1
Trypanosoma cruzi cyclin, putative 0.0081 0.0426 0.0426
Loa Loa (eye worm) hypothetical protein 0.0046 0.0165 0.1168
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0532 0.3798 1
Trypanosoma cruzi CYC2-like cyclin, putative 0.0081 0.0426 0.0426
Loa Loa (eye worm) MH2 domain-containing protein 0.0088 0.048 0.3541
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0048 0.0185 0.0488
Schistosoma mansoni hypothetical protein 0.0041 0.0133 0.0133
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0075 0.0198
Trichomonas vaginalis cyclins, putative 0.0081 0.0426 0.1122
Trypanosoma cruzi cyclin 6, putative 0.0081 0.0426 0.0426
Schistosoma mansoni dihydroorotate dehydrogenase 0.1362 1 1
Trichomonas vaginalis cyclin D, putative 0.0034 0.0075 0.0198
Plasmodium falciparum dihydroorotate dehydrogenase 0.1362 1 1

Activities

Activity type Activity value Assay description Source Reference
Average survival days (functional) = 20 Average survival days was measured by administrating the compound to ehrlich ascites carcinoma(EAC) in swiss mice at 12 mg/kg dose ChEMBL. 3701777
Average survival days (functional) = 24 Average survival days was measured by administrating the compound to ehrlich ascites carcinoma (EAC) in swiss mice at 25 mg/kg dose ChEMBL. 3701777
Average survival days (functional) = 20 Average survival days was measured by administrating the compound to ehrlich ascites carcinoma(EAC) in swiss mice at 12 mg/kg dose ChEMBL. 3701777
Average survival days (functional) = 24 Average survival days was measured by administrating the compound to ehrlich ascites carcinoma (EAC) in swiss mice at 25 mg/kg dose ChEMBL. 3701777
ED50 (functional) = 0.17 ug ml-1 In vitro concentration of the compound required to reduce the growth rate of PS cells in culture by 50% ChEMBL. 3701777
ED50 (functional) = 1.5 ug ml-1 In vitro concentration of the compound required to reduce the growth rate of KB cells in culture by 50% ChEMBL. 3701777
T/C (functional) = 133 Compound was tested in vivo for antitumor activity at 12 mg/kg dose ChEMBL. 3701777
T/C (functional) = 160 Compound was tested in vivo for antitumor activity at 25 mg/kg dose ChEMBL. 3701777
T/C (functional) = 133 Compound was tested in vivo for antitumor activity at 12 mg/kg dose ChEMBL. 3701777
T/C (functional) = 160 Compound was tested in vivo for antitumor activity at 25 mg/kg dose ChEMBL. 3701777

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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