Detailed information for compound 161595

Basic information

Technical information
  • TDR Targets ID: 161595
  • Name: 3-[[4-[(4-phenylphenyl)methyl]piperazin-1-yl] methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dia mine
  • MW: 427.505 | Formula: C23H25N9
  • H donors: 2 H acceptors: 5 LogP: 1.34 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nc(N)c2c(n1)nnc(n2)CN1CCN(CC1)Cc1ccc(cc1)c1ccccc1
  • InChi: 1S/C23H25N9/c24-21-20-22(28-23(25)27-21)30-29-19(26-20)15-32-12-10-31(11-13-32)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-9H,10-15H2,(H4,24,25,27,28,30)
  • InChiKey: DZEQIAGNCDPNJU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[4-[(4-phenylphenyl)methyl]-1-piperazinyl]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine
  • [5-amino-3-[[4-(4-phenylbenzyl)piperazino]methyl]pyrimido[5,4-e][1,2,4]triazin-7-yl]amine
  • 3-[[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methyl]pyrimido[5,6-e][1,2,4]triazine-5,7-diamine
  • 3-[[4-[(4-phenylphenyl)methyl]-1-piperazinyl]methyl]pyrimido[5,6-e][1,2,4]triazine-5,7-diamine
  • [7-amino-3-[[4-(4-phenylbenzyl)piperazin-1-yl]methyl]pyrimido[5,6-e][1,2,4]triazin-5-yl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein tyrosine phosphatase, non-receptor type 1 Starlite/ChEMBL References
Homo sapiens protein tyrosine phosphatase, receptor type, F Starlite/ChEMBL References
Homo sapiens protein tyrosine phosphatase, receptor type, A Starlite/ChEMBL References
Homo sapiens protein tyrosine phosphatase, non-receptor type 11 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni receptor tyrosine phosphatase type r2a Get druggable targets OG5_128637 All targets in OG5_128637
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type Get druggable targets OG5_132665 All targets in OG5_132665
Schistosoma japonicum Receptor-type tyrosine-protein phosphatase S precursor, putative Get druggable targets OG5_128637 All targets in OG5_128637
Leishmania mexicana tyrosine specific protein phosphatase, putative Get druggable targets OG5_128637 All targets in OG5_128637
Schistosoma japonicum IPR000242,Tyrosine specific protein phosphatase,domain-containing Get druggable targets OG5_130331 All targets in OG5_130331
Loa Loa (eye worm) protein-tyrosine phosphatase Get druggable targets OG5_130331 All targets in OG5_130331
Echinococcus multilocularis receptor type tyrosine protein phosphatase Get druggable targets OG5_128637 All targets in OG5_128637
Echinococcus granulosus receptor type tyrosine protein phosphatase Get druggable targets OG5_128637 All targets in OG5_128637
Leishmania major tyrosine specific protein phosphatase, putative Get druggable targets OG5_128637 All targets in OG5_128637
Echinococcus granulosus tyrosine protein phosphatase non receptor type Get druggable targets OG5_130331 All targets in OG5_130331
Schistosoma japonicum ko:K07293 protein tyrosine phosphatase, non-receptor type 11, putative Get druggable targets OG5_130331 All targets in OG5_130331
Echinococcus multilocularis receptor type tyrosine protein phosphatase Get druggable targets OG5_128637 All targets in OG5_128637
Trypanosoma cruzi tyrosine specific protein phosphatase, putative Get druggable targets OG5_128637 All targets in OG5_128637
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O Get druggable targets OG5_128637 All targets in OG5_128637
Schistosoma japonicum IPR003961,Fibronectin, type III;IPR008957,Fibronectin, type III-like fold,domain-containing Get druggable targets OG5_128637 All targets in OG5_128637
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) Get druggable targets OG5_130331 All targets in OG5_130331
Leishmania braziliensis tyrosine specific protein phosphatase, putative Get druggable targets OG5_128637 All targets in OG5_128637
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type Get druggable targets OG5_128637 All targets in OG5_128637
Loa Loa (eye worm) protein-tyrosine phosphatase Get druggable targets OG5_133865 All targets in OG5_133865
Echinococcus granulosus tyrosine protein phosphatase non receptor type Get druggable targets OG5_130331 All targets in OG5_130331
Schistosoma japonicum expressed protein Get druggable targets OG5_133865 All targets in OG5_133865
Onchocerca volvulus Get druggable targets OG5_128637 All targets in OG5_128637
Echinococcus granulosus tyrosine protein phosphatase non receptor type Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma japonicum Receptor-type tyrosine-protein phosphatase delta precursor, putative Get druggable targets OG5_128637 All targets in OG5_128637
Echinococcus multilocularis tyrosine protein phosphatase non receptor type Get druggable targets OG5_133865 All targets in OG5_133865
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128637 All targets in OG5_128637
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O Get druggable targets OG5_128637 All targets in OG5_128637
Trypanosoma cruzi tyrosine specific protein phosphatase, putative Get druggable targets OG5_128637 All targets in OG5_128637
Echinococcus granulosus receptor type tyrosine protein phosphatase Get druggable targets OG5_128637 All targets in OG5_128637
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128637 All targets in OG5_128637
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma japonicum expressed protein Get druggable targets OG5_128637 All targets in OG5_128637
Schistosoma japonicum ko:K05696 protein tyrosine phosphatase, non-receptor type 1, putative Get druggable targets OG5_133865 All targets in OG5_133865
Echinococcus multilocularis tyrosine protein phosphatase non receptor type Get druggable targets OG5_130331 All targets in OG5_130331
Schistosoma mansoni receptor tyrosine phosphatase type r2a Get druggable targets OG5_128637 All targets in OG5_128637
Schistosoma mansoni receptor tyrosine phosphatase type r2a Get druggable targets OG5_128637 All targets in OG5_128637
Echinococcus multilocularis tyrosine protein phosphatase non receptor type Get druggable targets OG5_130331 All targets in OG5_130331
Brugia malayi Protein-tyrosine phosphatase containing protein Get druggable targets OG5_133865 All targets in OG5_133865
Loa Loa (eye worm) fibronectin type III domain-containing protein Get druggable targets OG5_128637 All targets in OG5_128637
Schistosoma japonicum Receptor-type tyrosine-protein phosphatase F precursor, putative Get druggable targets OG5_128637 All targets in OG5_128637
Echinococcus multilocularis receptor type tyrosine protein phosphatase F Get druggable targets OG5_128637 All targets in OG5_128637
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O Get druggable targets OG5_128637 All targets in OG5_128637
Leishmania infantum tyrosine specific protein phosphatase, putative Get druggable targets OG5_128637 All targets in OG5_128637
Echinococcus multilocularis sortilin receptor Get druggable targets OG5_128637 All targets in OG5_128637
Brugia malayi Protein-tyrosine phosphatase containing protein Get druggable targets OG5_130331 All targets in OG5_130331
Brugia malayi protein-tyrosine phosphatase Lar-like precursor, putative Get druggable targets OG5_128637 All targets in OG5_128637
Schistosoma japonicum Tyrosine-protein phosphatase Lar precursor, putative Get druggable targets OG5_128637 All targets in OG5_128637
Leishmania donovani tyrosine specific protein phosphatase, putative Get druggable targets OG5_128637 All targets in OG5_128637
Schistosoma japonicum ko:K05695 protein tyrosine phosphatase, receptor type, F, putative Get druggable targets OG5_128637 All targets in OG5_128637
Schistosoma japonicum Receptor-type tyrosine-protein phosphatase S precursor, putative Get druggable targets OG5_128637 All targets in OG5_128637
Echinococcus granulosus receptor type tyrosine protein phosphatase Get druggable targets OG5_132665 All targets in OG5_132665
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O Get druggable targets OG5_128637 All targets in OG5_128637
Schistosoma japonicum ko:K06777 protein tyrosine phosphatase, receptor type, D, putative Get druggable targets OG5_128637 All targets in OG5_128637
Echinococcus granulosus receptor type tyrosine protein phosphatase Get druggable targets OG5_132665 All targets in OG5_132665
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta protein tyrosine phosphatase, receptor type, A 802 aa 657 aa 31.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.006 0.0579 0.0634
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0034 0.0143 0.0204
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0056 0.0506 0.0371
Loa Loa (eye worm) hypothetical protein 0.0034 0.0143 0.0204
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.017 0.2402 0.2292
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0034 0.0143 0.0204
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0034 0.0143 0.0204
Loa Loa (eye worm) hypothetical protein 0.0034 0.0143 0.0204
Loa Loa (eye worm) hypothetical protein 0.0034 0.0143 0.0204
Loa Loa (eye worm) hypothetical protein 0.0034 0.0143 0.0204
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0034 0.0143 0.0204
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.006 0.0579 0.0634
Loa Loa (eye worm) protein-tyrosine phosphatase 1 0.0034 0.0143 0.0204
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0446 0.7014 1
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0056 0.0506 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0064 0.0638 0.0506
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0038 0.0215 0.0074
Loa Loa (eye worm) hypothetical protein 0.0034 0.0143 0.0204
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.017 0.2402 0.2309
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.017 0.2402 0.2309
Brugia malayi protein-tyrosine phosphatase Lar-like precursor, putative 0.0056 0.0506 0.0529
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.006 0.0579 0.0445
Loa Loa (eye worm) hypothetical protein 0.0034 0.0143 0.0204
Loa Loa (eye worm) hypothetical protein 0.0034 0.0143 0.0204
Loa Loa (eye worm) hypothetical protein 0.0034 0.0143 0.0204
Loa Loa (eye worm) hypothetical protein 0.0034 0.0143 0.0204
Loa Loa (eye worm) hypothetical protein 0.0034 0.0143 0.0204
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0034 0.0143 0.0204
Entamoeba histolytica Pten 3-phosphoinositide phosphatase, putative 0.0034 0.0143 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.0143 0.0204
Loa Loa (eye worm) hypothetical protein 0.0034 0.0143 0.0204
Loa Loa (eye worm) hypothetical protein 0.0034 0.0143 0.0204
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0034 0.0143 0.0204
Giardia lamblia Protein tyrosine phosphatase 0.0034 0.0143 0.5
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.006 0.0579 0.0445
Brugia malayi Protein-tyrosine phosphatase containing protein 0.017 0.2402 0.3288
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0034 0.0143 0.0204
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.006 0.0579 0.0825
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0446 0.7014 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0143 0.0204
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0446 0.7014 0.6971
Brugia malayi Protein-tyrosine phosphatase 0.0038 0.0215 0.0105
Loa Loa (eye worm) hypothetical protein 0.0034 0.0143 0.0204
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0446 0.7014 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0143 0.0204
Loa Loa (eye worm) hypothetical protein 0.0034 0.0143 0.0204
Loa Loa (eye worm) hypothetical protein 0.0034 0.0143 0.0204
Loa Loa (eye worm) hypothetical protein 0.0034 0.0143 0.0204
Loa Loa (eye worm) hypothetical protein 0.0034 0.0143 0.0204
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0034 0.0143 0.0204
Loa Loa (eye worm) hypothetical protein 0.0034 0.0143 0.0204
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0034 0.0143 0.5
Trichomonas vaginalis pten, drome, putative 0.0034 0.0143 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0034 0.0143 0.0204
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0056 0.0506 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.017 0.2402 0.2292
Onchocerca volvulus 0.0056 0.0506 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0446 0.7014 0.7022
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0064 0.0638 0.0502
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0034 0.0143 0.5
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0064 0.0638 0.0721
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0034 0.0143 0.0204
Loa Loa (eye worm) protein-tyrosine-phosphatase 0.0034 0.0143 0.0204
Loa Loa (eye worm) hypothetical protein 0.0034 0.0143 0.0204
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0034 0.0143 0.0204
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0034 0.0143 0.0204
Loa Loa (eye worm) hypothetical protein 0.0026 0.0013 0.0018
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0038 0.0215 0.0073
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0038 0.0215 0.0105
Leishmania major tyrosine specific protein phosphatase, putative 0.0056 0.0506 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.017 0.2402 0.3424
Loa Loa (eye worm) dual specificity protein phosphatase CDC14B 0.0034 0.0143 0.0204
Loa Loa (eye worm) protein tyrosine phosphatase 0.0034 0.0143 0.0204
Loa Loa (eye worm) hypothetical protein 0.0034 0.0143 0.0204
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.017 0.2402 0.3288
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0034 0.0143 0.0204
Loa Loa (eye worm) hypothetical protein 0.0034 0.0143 0.0204
Loa Loa (eye worm) hypothetical protein 0.0034 0.0143 0.0204
Trypanosoma brucei protein tyrosine phosphatase 1 0.0034 0.0143 0.5
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0056 0.0506 0.0371
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0621 0.9928 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0064 0.0638 0.0502
Schistosoma mansoni protein tyrosine phosphatase 0.0038 0.0215 0.0105
Loa Loa (eye worm) hypothetical protein 0.0034 0.0143 0.0204
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0056 0.0506 0.0371
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0064 0.0638 0.0506
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0621 0.9928 0.9927
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0038 0.0215 0.0105
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0064 0.0638 0.0506

Activities

Activity type Activity value Assay description Source Reference
Change in blood glucose (functional) = -19 % Percent change in blood glucose in male ob/ob mice dosed at 5 mg/kg orally evaluated 2 hr postdose on day 5 ChEMBL. 14611852
Change in blood glucose (functional) = -19 % Percent change in blood glucose in male ob/ob mice dosed at 5 mg/kg orally evaluated 2 hr postdose on day 5 ChEMBL. 14611852
Cl (ADMET) = 104 ml kg-1 min-1 Plasma clearance of the compound was determined in mice ChEMBL. 14611852
CL (ADMET) = 104 ml kg-1 min-1 Plasma clearance of the compound was determined in mice ChEMBL. 14611852
Cmax (ADMET) = 4 uM Cmax value of the compound was determined ChEMBL. 14611852
Cmax (ADMET) = 4 uM Cmax value of the compound was determined ChEMBL. 14611852
F (ADMET) = 97 % Oral availability of the compound was determined at 50 mg/kg po in male mice ChEMBL. 14611852
F (ADMET) = 97 % Oral availability of the compound was determined at 50 mg/kg po in male mice ChEMBL. 14611852
IC50 (binding) = 2.9 uM Inhibition of Protein-tyrosine phosphatase 1B in 300 nM DTT ChEMBL. 14611852
IC50 (binding) = 2.9 uM Inhibition of Protein-tyrosine phosphatase 1B in 300 nM DTT ChEMBL. 14611852
IC50 (binding) = 5 uM In vitro inhibitory concentration required against Tyrosine phosphatase SHP-2 in the presence of 300 nM DTT ChEMBL. 14611852
IC50 (binding) = 5 uM In vitro inhibitory concentration required against Tyrosine phosphatase SHP-2 in the presence of 300 nM DTT ChEMBL. 14611852
IC50 (binding) = 8 uM Inhibition of Protein-tyrosine phosphatase 1B in 300 nM DTT ChEMBL. 14611852
IC50 (binding) = 8 uM Inhibition of Protein-tyrosine phosphatase 1B in 300 nM DTT ChEMBL. 14611852
IC50 (binding) = 15 uM In vitro inhibitory concentration required against Protein-tyrosine phosphatase alpha in the presence of 300 nM DTT ChEMBL. 14611852
IC50 (binding) = 15 uM In vitro inhibitory concentration required against Protein-tyrosine phosphatase alpha in the presence of 300 nM DTT ChEMBL. 14611852
IC50 (binding) = 16 uM In vitro inhibitory concentration required against Leukocyte antigen related receptor phosphatase (LAR) in the presence of 300 nM DTT ChEMBL. 14611852
IC50 (binding) = 16 uM In vitro inhibitory concentration required against Leukocyte antigen related receptor phosphatase (LAR) in the presence of 300 nM DTT ChEMBL. 14611852
IC50 (binding) = 18 uM Inhibition of Protein-tyrosine phosphatase 1B in 2 mM DTT ChEMBL. 14611852
IC50 (binding) = 18 uM Inhibition of Protein-tyrosine phosphatase 1B in 2 mM DTT ChEMBL. 14611852
T1/2 (ADMET) = 1 hr Half life of the compound was determined in mice ChEMBL. 14611852
T1/2 (ADMET) = 1 hr Half life of the compound was determined in mice ChEMBL. 14611852
Vdss (ADMET) = 3.1 l kg-1 Steady state volume of distribution was determined in mice ChEMBL. 14611852
Vss (ADMET) = 3.1 l kg-1 Steady state volume of distribution was determined in mice ChEMBL. 14611852

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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