Detailed information for compound 319109

Basic information

Technical information
  • TDR Targets ID: 319109
  • Name: 2-[[4,8-bis(benzylamino)-2-(2-hydroxyethylami no)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethano l
  • MW: 460.532 | Formula: C24H28N8O2
  • H donors: 6 H acceptors: 6 LogP: 2.8 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCCNc1nc(NCc2ccccc2)c2c(n1)c(NCc1ccccc1)nc(n2)NCCO
  • InChi: 1S/C24H28N8O2/c33-13-11-25-23-30-20-19(21(31-23)27-15-17-7-3-1-4-8-17)29-24(26-12-14-34)32-22(20)28-16-18-9-5-2-6-10-18/h1-10,33-34H,11-16H2,(H2,25,27,30,31)(H2,26,28,29,32)
  • InChiKey: RFIXOEOHIAUALA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[4,8-bis(benzylamino)-2-(2-hydroxyethylamino)-6-pyrimido[5,4-d]pyrimidinyl]amino]ethanol
  • 2-[[2-(2-hydroxyethylamino)-4,8-bis(phenylmethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol
  • 2-[[2-(2-hydroxyethylamino)-4,8-bis(phenylmethylamino)pyrimido[6,5-e]pyrimidin-6-yl]amino]ethanol
  • 2-[[2-(2-hydroxyethylamino)-4,8-bis(phenylmethylamino)-6-pyrimido[6,5-e]pyrimidinyl]amino]ethanol
  • 2-[[4,8-bis(benzylamino)-2-(2-hydroxyethylamino)pyrimido[6,5-e]pyrimidin-6-yl]amino]ethanol

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
Echinococcus multilocularis methionyl aminopeptidase 2 0.0048 0.8012 0.8012
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0048 0.8012 0.5
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.0051 1 1
Plasmodium falciparum methionine aminopeptidase 2 0.0048 0.8012 0.8012
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0035 0 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0048 0.8012 0.5
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0035 0 0.5
Treponema pallidum methionine aminopeptidase (map) 0.0035 0 0.5
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0051 1 1
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0048 0.8012 1
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0051 1 1
Mycobacterium ulcerans methionine aminopeptidase 0.0035 0 0.5
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0035 0 0.5
Giardia lamblia Methionine aminopeptidase 0.0048 0.8012 0.5
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0051 1 1
Trypanosoma brucei methionine aminopeptidase, putative 0.0051 1 1
Chlamydia trachomatis methionine aminopeptidase 0.0035 0 0.5
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.0051 1 1
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.0051 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0048 0.8012 0.5
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.0051 1 1
Plasmodium vivax methionine aminopeptidase 1b, putative 0.0051 1 1
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0051 1 1
Plasmodium vivax methionine aminopeptidase 2, putative 0.0048 0.8012 0.8012
Toxoplasma gondii methionine aminopeptidase 0.0051 1 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0035 0 0.5
Toxoplasma gondii methionine aminopeptidase 2, putative 0.0048 0.8012 0.8012
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0035 0 0.5
Entamoeba histolytica methionine aminopeptidase, putative 0.0048 0.8012 0.5
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0035 0 0.5
Loa Loa (eye worm) methionine aminopeptidase type I 0.0051 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0048 0.8012 0.5
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0048 0.8012 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 0 Inhibition of ENT1 in human K562 cells by flow cytometric assay ChEMBL. 17636949
IC50 (functional) = 0.75 uM Inhibition of [3H]-thymidine uptake in L1210 cells ChEMBL. 15369395
IC50 (functional) = 0.75 uM Inhibition of [3H]-thymidine uptake in L1210 cells ChEMBL. 15369395
Inhibition (binding) = 3.8 % Inhibition of ENT1 in human K562 cells at 10 uM by flow cytometric assay ChEMBL. 17636949
Inhibition (binding) = 3.8 % Inhibition of ENT1 in human K562 cells at 10 uM by flow cytometric assay ChEMBL. 17636949
Inhibition (functional) = 46 % Inhibition of [3H]-thymidine uptake in L1210 cells at 1 uM ChEMBL. 15369395
Inhibition (functional) = 46 % Inhibition of [3H]-thymidine uptake in L1210 cells at 1 uM ChEMBL. 15369395
Ki (binding) 0 Inhibition of ENT1 in human K562 cells by flow cytometric assay ChEMBL. 17636949

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 15369395

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

2 literature references were collected for this gene.

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