Detailed information for compound 1233517

Basic information

Technical information
  • TDR Targets ID: 1233517
  • Name: 6-amino-1-cyclopropyl-5-[2-[1-(3,5-dimethylph enyl)imidazol-2-yl]sulfanylacetyl]pyrimidine- 2,4-dione
  • MW: 411.477 | Formula: C20H21N5O3S
  • H donors: 2 H acceptors: 4 LogP: 2.79 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(C)cc(c1)n1ccnc1SCC(=O)c1c(=O)[nH]c(=O)n(c1N)C1CC1
  • InChi: 1S/C20H21N5O3S/c1-11-7-12(2)9-14(8-11)24-6-5-22-20(24)29-10-15(26)16-17(21)25(13-3-4-13)19(28)23-18(16)27/h5-9,13H,3-4,10,21H2,1-2H3,(H,23,27,28)
  • InChiKey: XSOADAWPFPTNHA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 6-amino-1-cyclopropyl-5-[2-[[1-(3,5-dimethylphenyl)-2-imidazolyl]thio]-1-oxoethyl]pyrimidine-2,4-dione
  • 6-amino-1-cyclopropyl-5-[2-[[1-(3,5-dimethylphenyl)imidazol-2-yl]thio]acetyl]pyrimidine-2,4-quinone
  • 6-amino-1-cyclopropyl-5-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanoyl]pyrimidine-2,4-dione
  • T5607080

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
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
Loa Loa (eye worm) phosphatidylinositol 3 0.0164 0.5385 0.6058
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0117 0.3605 1
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0085 0.2394 0.2292
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0047 0.0972 0.2697
Loa Loa (eye worm) hypothetical protein 0.0036 0.0563 0.0305
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.0041 0.0741 0.1317
Loa Loa (eye worm) phosphatidylinositol 3 0.0047 0.0972 0.0794
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0563 0.0074
Plasmodium vivax SET domain protein, putative 0.0036 0.0563 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0069 0.1798 0.1626
Brugia malayi kinase, mitochondrial precursor 0.0117 0.3605 0.3776
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0099 0.2933 0.7962
Trypanosoma cruzi target of rapamycin kinase 3 0.0038 0.0633 0.099
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0047 0.0972 0.0552
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0047 0.0972 0.2017
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0546 0.0347
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0038 0.0633 0.1757
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0183 0.6125 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0117 0.3605 0.547
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.0041 0.0741 0.0364
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0546 0.0347
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0117 0.3605 0.547
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0207 0.0001
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0047 0.0972 0.2017
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0729 0.0534
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0117 0.3605 0.551
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0079 0.2193 0.6931
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0303 0.0099
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0632 0.0435
Giardia lamblia GTOR 0.0047 0.0972 0.9047
Trichomonas vaginalis PIKK family atypical protein kinase 0.0031 0.0389 0.0187
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0047 0.0972 0.114
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0093 0.2719 0.911
Trichomonas vaginalis PIKK family atypical protein kinase 0.0047 0.0972 0.0782
Brugia malayi Pre-SET motif family protein 0.0251 0.8689 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0035 0.0522 0.0651
Trichomonas vaginalis PIKK family atypical protein kinase 0.0047 0.0972 0.0782
Schistosoma mansoni pyruvate dehydrogenase 0.0117 0.3605 0.5503
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0563 0.0074
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0563 0.0378
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0045 0.0916 0.1637
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.0041 0.0741 0.4436
Schistosoma mansoni pyruvate dehydrogenase 0.011 0.336 0.5066
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0293 0.0089
Loa Loa (eye worm) hypothetical protein 0.0034 0.0479 0.0205
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0632 0.0435
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0099 0.2933 0.2953
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8689 1
Loa Loa (eye worm) hypothetical protein 0.0117 0.3605 0.3935
Schistosoma mansoni pyruvate dehydrogenase 0.011 0.336 0.5066
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0183 0.6125 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0632 0.0435
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0047 0.0972 0.1869
Loa Loa (eye worm) hypothetical protein 0.0065 0.1656 0.161
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0047 0.0972 0.0804
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0632 0.0435
Brugia malayi Pre-SET motif family protein 0.0036 0.0563 0.005
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0035 0.0522 0.0322
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0047 0.0972 0.0819
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0047 0.0972 0.114
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0546 0.0347
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0563 0.0074
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0207 0.0001
Entamoeba histolytica hypothetical protein 0.0079 0.2193 0.6931
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0293 0.0089
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0303 0.0099
Leishmania major developmentally regulated phosphoprotein-like protein 0.0117 0.3605 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0546 0.0347
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0065 0.1656 0.139
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0546 0.0347
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0065 0.1656 0.1966
Trichomonas vaginalis PIKK family atypical protein kinase 0.0047 0.0972 0.0782
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0049 0.1058 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0047 0.0986 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0069 0.1798 0.1626
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0035 0.0522 0.1447
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0563 0.0074
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.0041 0.0741 0.2056
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0546 0.0347
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0047 0.0972 0.0736
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0099 0.2933 0.7962
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0099 0.2933 0.2785
Trypanosoma brucei developmentally regulated phosphoprotein 0.0117 0.3605 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0183 0.6125 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0047 0.0972 0.1869
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0024 0.0096 0.0266
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0207 0.0001
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0099 0.2933 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0563 0.0089
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0207 0.0001
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0047 0.0972 0.2697
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0546 0.0347
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0303 0.0099
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0099 0.2933 0.2785
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0632 0.0435
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0065 0.1656 0.2038
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0035 0.0522 0.0322
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0425 0.0223
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0035 0.0522 0.0322
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0099 0.2933 0.2785

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.9285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 2.5119 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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