Detailed information for compound 456347

Basic information

Technical information
  • TDR Targets ID: 456347
  • Name: 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[ (3-methoxyphenyl)methyl]-5-nitropyrimidine-2, 4-diamine
  • MW: 400.475 | Formula: C20H28N6O3
  • H donors: 3 H acceptors: 4 LogP: 3.46 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCC1CCC(CC1)CNc1nc(ncc1[N+](=O)[O-])NCc1cccc(c1)OC
  • InChi: 1S/C20H28N6O3/c1-29-17-4-2-3-16(9-17)12-23-20-24-13-18(26(27)28)19(25-20)22-11-15-7-5-14(10-21)6-8-15/h2-4,9,13-15H,5-8,10-12,21H2,1H3,(H2,22,23,24,25)
  • InChiKey: POUPXWBYQNVIPM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N4-[[4-(aminomethyl)cyclohexyl]methyl]-N2-[(3-methoxyphenyl)methyl]-5-nitro-pyrimidine-2,4-diamine
  • N4-[[4-(aminomethyl)cyclohexyl]methyl]-N2-[(3-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
  • [4-(aminomethyl)cyclohexyl]methyl-[2-(m-anisylamino)-5-nitro-pyrimidin-4-yl]amine
  • N'-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(3-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
  • N'-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(3-methoxyphenyl)methyl]-5-nitro-pyrimidine-2,4-diamine
  • [4-(aminomethyl)cyclohexyl]methyl-[2-[(3-methoxybenzyl)amino]-5-nitro-pyrimidin-4-yl]amine

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
Onchocerca volvulus 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
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) hypothetical protein 0.0016 0.021 0.021
Brugia malayi Nuclear hormone receptor-like 1 0.0031 0.1089 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0015 0.0105 0.0961
Trichomonas vaginalis AGC family protein kinase 0.0013 0 0.5
Brugia malayi orphan nuclear receptor NR2E1 0.0015 0.0105 0.0961
Loa Loa (eye worm) hypothetical protein 0.0015 0.0105 0.0105
Trichomonas vaginalis AGC family protein kinase 0.0013 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0031 0.1089 0.1089
Trichomonas vaginalis AGC family protein kinase 0.0013 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0031 0.1089 0.1089
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0031 0.1089 1
Schistosoma mansoni serine/threonine protein kinase 0.0022 0.0547 0.5027
Entamoeba histolytica protein kinase, putative 0.0013 0 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0031 0.1089 1
Brugia malayi Steroid receptor seven-up type 2 0.0031 0.1089 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.1089 0.1089
Trichomonas vaginalis AGC family protein kinase 0.0013 0 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0016 0.021 0.1929
Loa Loa (eye worm) hypothetical protein 0.0015 0.0105 0.0105
Loa Loa (eye worm) hypothetical protein 0.0016 0.021 0.021
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0031 0.1089 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0031 0.1089 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0015 0.0105 0.0961
Loa Loa (eye worm) hypothetical protein 0.0031 0.1089 0.1089
Onchocerca volvulus Bile acid receptor homolog 0.0031 0.1089 0.1079
Schistosoma mansoni retinoic acid receptor RXR 0.0031 0.1089 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0031 0.1089 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0016 0.021 0.1929
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0031 0.1089 0.1079
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0031 0.1089 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0031 0.1089 1
Echinococcus granulosus ecdysone induced protein 78C 0.0031 0.1089 1
Echinococcus multilocularis protein kinase c iota type 0.0022 0.0547 0.5027
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0031 0.1089 0.1089
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0031 0.1089 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0016 0.021 0.1929
Loa Loa (eye worm) hypothetical protein 0.0015 0.0105 0.0105
Schistosoma mansoni nuclear hormone receptor 0.0015 0.0105 0.0961
Brugia malayi Nuclear hormone receptor-like 1 0.0016 0.021 0.1929
Echinococcus multilocularis thyroid hormone receptor alpha 0.0031 0.1089 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.1089 0.1089
Schistosoma mansoni nuclear hormone receptor 0.0031 0.1089 1
Trichomonas vaginalis AGC family protein kinase 0.0013 0 0.5
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0015 0.0105 0.0961
Schistosoma mansoni nuclear receptor 0.0015 0.0105 0.0961
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0031 0.1089 0.1089
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0031 0.1089 1
Brugia malayi hypothetical protein 0.0015 0.0105 0.0961
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0015 0.0105 0.0961
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0031 0.1089 1
Onchocerca volvulus 0.0167 0.9226 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.9226 0.9226
Loa Loa (eye worm) hypothetical protein 0.0015 0.0105 0.0105
Loa Loa (eye worm) hypothetical protein 0.0031 0.1089 0.1089
Schistosoma mansoni atypical protein kinase C 0.0022 0.0547 0.5027
Brugia malayi ecdysone receptor 0.0015 0.0105 0.0961
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0016 0.021 0.021
Loa Loa (eye worm) steroid hormone receptor 0.0031 0.1089 0.1089
Loa Loa (eye worm) hypothetical protein 0.0031 0.1089 0.1089
Brugia malayi nuclear hormone receptor family member nhr-6 0.0015 0.0105 0.0961
Loa Loa (eye worm) hypothetical protein 0.0015 0.0105 0.0105
Brugia malayi hypothetical protein 0.0016 0.021 0.1929
Loa Loa (eye worm) hypothetical protein 0.0031 0.1089 0.1089
Brugia malayi nuclear receptor NHR-67 0.0015 0.0105 0.0961
Brugia malayi nuclear receptor RXR 0.0015 0.0105 0.0961
Echinococcus multilocularis protein kinase c epsilon type 0.0022 0.0547 0.5027
Schistosoma mansoni nuclear hormone receptor 0.0015 0.0105 0.0961
Echinococcus granulosus protein kinase c iota type 0.0022 0.0547 0.5027
Echinococcus granulosus protein kinase c epsilon type 0.0022 0.0547 0.5027
Brugia malayi nuclear hormone receptor 0.0031 0.1089 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0031 0.1089 0.1079
Echinococcus multilocularis ecdysone induced protein 78C 0.0031 0.1089 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0031 0.1089 0.1089
Schistosoma mansoni zinc finger protein 0.0015 0.0105 0.0961
Loa Loa (eye worm) hypothetical protein 0.0015 0.0105 0.0105
Loa Loa (eye worm) hypothetical protein 0.0031 0.1089 0.1089
Loa Loa (eye worm) nuclear receptor NHR-67 0.0015 0.0105 0.0105
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0031 0.1089 1
Toxoplasma gondii AGC kinase 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.9226 0.9226
Schistosoma mansoni coup transcription factor 0.0031 0.1089 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0031 0.1089 1
Trichomonas vaginalis AGC family protein kinase 0.0013 0 0.5
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0015 0.0105 0.0961
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0031 0.1089 1
Trichomonas vaginalis AGC family protein kinase 0.0013 0 0.5
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0016 0.021 0.1929
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0031 0.1089 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0015 0.0105 0.0961
Echinococcus granulosus thyroid hormone receptor alpha 0.0015 0.0105 0.0961
Trichomonas vaginalis AGC family protein kinase 0.0013 0 0.5
Brugia malayi nuclear hormone receptor 0.0015 0.0105 0.0961
Loa Loa (eye worm) hypothetical protein 0.0176 0.9773 0.9773
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0031 0.1089 1
Echinococcus granulosus FTZ F1 alpha 0.0031 0.1089 1
Schistosoma mansoni serine/threonine protein kinase 0.0022 0.0547 0.5027
Entamoeba histolytica protein kinase, putative 0.0013 0 0.5
Brugia malayi nuclear receptor RXR 0.0016 0.021 0.1929
Schistosoma mansoni serine/threonine protein kinase 0.0022 0.0547 0.5027
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0031 0.1089 1
Brugia malayi steroid hormone receptor 0.0031 0.1089 1
Loa Loa (eye worm) nuclear hormone receptor 0.0015 0.0105 0.0105
Loa Loa (eye worm) hypothetical protein 0.0016 0.021 0.021
Loa Loa (eye worm) hypothetical protein 0.0167 0.9226 0.9226
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0031 0.1089 0.1089
Trichomonas vaginalis AGC family protein kinase 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0105 0.0105
Brugia malayi tailless protein 0.0015 0.0105 0.0961
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0031 0.1089 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0105 0.0105
Brugia malayi conserved hypotetical protein 0.0015 0.0105 0.0961
Trypanosoma brucei rac serine-threonine kinase, putative 0.0013 0 0.5
Brugia malayi nuclear receptor NHR-88 0.0015 0.0105 0.0961
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0031 0.1089 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0105 0.0105
Brugia malayi Nuclear hormone receptor E75 0.0015 0.0105 0.0961
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0015 0.0105 0.0961
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0031 0.1089 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0015 0.0105 0.0961
Echinococcus multilocularis nuclear receptor nhr 48 0.0015 0.0105 0.0961
Echinococcus multilocularis FTZ F1 alpha 0.0031 0.1089 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0105 0.0105
Brugia malayi hypothetical protein 0.0015 0.0105 0.0961
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0031 0.1089 1
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0022 0.0547 0.0547
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0031 0.1089 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0031 0.1089 1
Brugia malayi hypothetical protein 0.0016 0.021 0.1929
Loa Loa (eye worm) hypothetical protein 0.0015 0.0105 0.0105
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0031 0.1089 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0031 0.1089 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0031 0.1089 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0015 0.0105 0.0961
Echinococcus granulosus Protein kinase C brain isozyme 0.0022 0.0547 0.5027
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0022 0.0547 0.5027
Brugia malayi ecdysteroid receptor 0.0031 0.1089 1
Brugia malayi Nuclear hormone receptor E75 0.0015 0.0105 0.0961
Schistosoma mansoni steroid hormone receptor ad4bp 0.0031 0.1089 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.1089 0.1089
Brugia malayi nuclear receptor NHR-88 0.0031 0.1089 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0031 0.1089 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0015 0.0105 0.0961
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0031 0.1089 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0105 0.0105
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0031 0.1089 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.021 0.021
Schistosoma mansoni thyroid hormone receptor 0.0031 0.1089 1
Schistosoma mansoni thyroid hormone receptor 0.0031 0.1089 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0015 0.0105 0.0105
Entamoeba histolytica protein kinase, putative 0.0013 0 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0031 0.1089 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0015 0.0105 0.0961
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0031 0.1089 0.1089
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0031 0.1089 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0031 0.1089 1
Entamoeba histolytica protein kinase, putative 0.0013 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0031 0.1089 1
Schistosoma mansoni nuclear receptor nhr-48 0.0015 0.0105 0.0961
Onchocerca volvulus 0.0031 0.1089 0.1079
Echinococcus granulosus nuclear receptor nhr 48 0.0015 0.0105 0.0961
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0031 0.1089 1
Loa Loa (eye worm) DR-78 0.0015 0.0105 0.0105
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0016 0.021 0.1929
Loa Loa (eye worm) hypothetical protein 0.0015 0.0105 0.0105
Trichomonas vaginalis AGC family protein kinase 0.0013 0 0.5
Brugia malayi protein kinase C II. 0.0022 0.0547 0.5027
Trichomonas vaginalis AGC family protein kinase 0.0013 0 0.5
Schistosoma mansoni nuclear receptor 0.0015 0.0105 0.0961
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0015 0.0105 0.0961
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0031 0.1089 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0015 0.0105 0.0961
Loa Loa (eye worm) hypothetical protein 0.0016 0.021 0.021

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.21 uM Inhibition of PKCtheta by FP assay ChEMBL. 17055721
IC50 (binding) = 0.21 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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