Detailed information for compound 456374

Basic information

Technical information
  • TDR Targets ID: 456374
  • Name: 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[ (2,5-dichlorophenyl)methyl]-5-nitropyrimidine -2,4-diamine
  • MW: 439.339 | Formula: C19H24Cl2N6O2
  • H donors: 3 H acceptors: 4 LogP: 4.74 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCC1CCC(CC1)CNc1nc(NCc2cc(Cl)ccc2Cl)ncc1[N+](=O)[O-]
  • InChi: 1S/C19H24Cl2N6O2/c20-15-5-6-16(21)14(7-15)10-24-19-25-11-17(27(28)29)18(26-19)23-9-13-3-1-12(8-22)2-4-13/h5-7,11-13H,1-4,8-10,22H2,(H2,23,24,25,26)
  • InChiKey: SUFSJERCNYBASZ-UHFFFAOYSA-N  

Network

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Synonyms

  • N4-[[4-(aminomethyl)cyclohexyl]methyl]-N2-[(2,5-dichlorophenyl)methyl]-5-nitro-pyrimidine-2,4-diamine
  • N4-[[4-(aminomethyl)cyclohexyl]methyl]-N2-[(2,5-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
  • [4-(aminomethyl)cyclohexyl]methyl-[2-[(2,5-dichlorobenzyl)amino]-5-nitro-pyrimidin-4-yl]amine
  • N'-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(2,5-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
  • N'-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(2,5-dichlorophenyl)methyl]-5-nitro-pyrimidine-2,4-diamine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein kinase C, theta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Onchocerca volvulus Get druggable targets OG5_132502 All targets in OG5_132502

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 granulosus Protein kinase C brain isozyme 0.0022 0.0214 0.0214
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0439 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.361 0.9226
Loa Loa (eye worm) hypothetical protein 0.0167 0.361 0.9226
Onchocerca volvulus 0.0167 0.361 0.5
Brugia malayi protein kinase C II. 0.0022 0.0214 1
Toxoplasma gondii AGC kinase 0.0013 0 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0439 1 1
Schistosoma mansoni atypical protein kinase C 0.0022 0.0214 0.0214
Loa Loa (eye worm) hypothetical protein 0.0176 0.3824 0.9773
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0439 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0022 0.0214 0.0214
Echinococcus multilocularis protein kinase c iota type 0.0022 0.0214 0.0214
Echinococcus granulosus protein kinase c epsilon type 0.0022 0.0214 0.0214
Echinococcus granulosus protein kinase c iota type 0.0022 0.0214 0.0214
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0439 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0439 1 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0439 1 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0439 1 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.0439 1 1
Echinococcus multilocularis protein kinase c epsilon type 0.0022 0.0214 0.0214
Trichomonas vaginalis conserved hypothetical protein 0.0439 1 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.361 0.9226
Schistosoma mansoni hypothetical protein 0.0439 1 1
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0022 0.0214 0.0547
Schistosoma mansoni serine/threonine protein kinase 0.0022 0.0214 0.0214
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0439 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0022 0.0214 0.0214
Loa Loa (eye worm) hypothetical protein 0.018 0.3913 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0439 1 0.5
Giardia lamblia Rrm3p helicase 0.0439 1 0.5
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0022 0.0214 0.0214

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.007 uM Inhibition of PKCtheta by FP assay ChEMBL. 17055721
IC50 (binding) = 0.007 uM Inhibition of PKCtheta by FP assay ChEMBL. 17055721

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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