Detailed information for compound 342800

Basic information

Technical information
  • TDR Targets ID: 342800
  • Name: 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amin o]-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4- yl]amino]-N-methoxy-4-methylbenzamide
  • MW: 494.632 | Formula: C26H38N8O2
  • H donors: 2 H acceptors: 4 LogP: 4.84 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CONC(=O)c1ccc(c(c1)Nc1nc(nc(c1C#N)N(CC(C)(C)C)C)N1CCCN(CC1)C)C
  • InChi: 1S/C26H38N8O2/c1-18-9-10-19(24(35)31-36-7)15-21(18)28-22-20(16-27)23(33(6)17-26(2,3)4)30-25(29-22)34-12-8-11-32(5)13-14-34/h9-10,15H,8,11-14,17H2,1-7H3,(H,31,35)(H,28,29,30)
  • InChiKey: UONISFJXHMSTQN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N-methoxy-4-methyl-benzamide
  • 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)-4-pyrimidinyl]amino]-N-methoxy-4-methylbenzamide
  • 3-[[5-cyano-2-(4-methyl-1,4-diazepan-1-yl)-6-[methyl(neopentyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methyl-benzamide
  • 3-[[5-cyano-6-(2,2-dimethylpropyl-methylamino)-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
  • 3-[[5-cyano-6-(2,2-dimethylpropyl-methyl-amino)-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N-methoxy-4-methyl-benzamide
  • 3-[[5-cyano-6-(2,2-dimethylpropyl-methylamino)-2-(4-methyl-1,4-diazepan-1-yl)-4-pyrimidinyl]amino]-N-methoxy-4-methylbenzamide
  • 3-[[5-cyano-2-(4-methyl-1,4-diazepan-1-yl)-6-(methyl-neopentyl-amino)pyrimidin-4-yl]amino]-N-methoxy-4-methyl-benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mitogen-activated protein kinase 13 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania donovani mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania mexicana mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma brucei mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Brugia malayi P38 map kinase family protein 2 Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania infantum mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma brucei gambiense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Schistosoma japonicum ko:K04441 p38 MAP kinase, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania braziliensis mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase Get druggable targets OG5_128610 All targets in OG5_128610
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 13 365 aa 366 aa 30.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 0.5491 1
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0152 0.5491 0.5
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 0.5491 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.012 0.3554 0.6472
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 0.5491 0.5
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 0.5491 1
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 0.5491 1
Echinococcus granulosus mitogen activated protein kinase 11 0.0152 0.5491 1
Echinococcus granulosus mitogen activated protein kinase 14 0.0152 0.5491 1
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 0.5491 1
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0152 0.5491 1
Brugia malayi P38 map kinase family protein 2 0.0152 0.5491 1
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0152 0.5491 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.012 0.3554 0.6472

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.33 uM Concentration required to inhibit LPS-induced TNFalpha production in human peripheral blood mononuclear cells; n=3 ChEMBL. 16190753
IC50 (functional) = 0.33 uM Concentration required to inhibit LPS-induced TNFalpha production in human peripheral blood mononuclear cells; n=3 ChEMBL. 16190753
Ki (binding) = 0.057 nM Binding affinity for human p38 MAP kinase expressed in E. coli using [gamma-33P]-ATP; n=4 ChEMBL. 16190753
Ki (binding) = 0.057 nM Binding affinity for human p38 MAP kinase expressed in E. coli using [gamma-33P]-ATP; n=4 ChEMBL. 16190753

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 16190753

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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