Detailed information for compound 1650639

Basic information

Technical information
  • TDR Targets ID: 1650639
  • Name: N,N'-bis(2,5-dimethoxyphenyl)-2,6-dimethyl-4- phenyl-1,4-dihydropyridine-3,5-dicarboxamide
  • MW: 543.61 | Formula: C31H33N3O6
  • H donors: 3 H acceptors: 2 LogP: 4.4 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1NC(=O)C1=C(C)NC(=C(C1c1ccccc1)C(=O)Nc1cc(OC)ccc1OC)C)OC
  • InChi: 1S/C31H33N3O6/c1-18-27(30(35)33-23-16-21(37-3)12-14-25(23)39-5)29(20-10-8-7-9-11-20)28(19(2)32-18)31(36)34-24-17-22(38-4)13-15-26(24)40-6/h7-17,29,32H,1-6H3,(H,33,35)(H,34,36)
  • InChiKey: XIZHRCBYZGAVAI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • NCI60_007139
  • AIDS-131502
  • AIDS131502
  • NSC623897
  • N~3~,N~5~-Bis(2,5-dimethoxyphenyl)-2,6-dimethyl-4-phenyl-1,4-dihydro-3,5-pyridinedicarboxamide

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 microtubule associated protein 2 0.0684 1 1
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0466 0.6688 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.005 0.0359 0.0359
Loa Loa (eye worm) hypothetical protein 0.005 0.0359 0.0537
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0466 0.6688 0.6688
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0357 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.005 0.0359 0.0537
Leishmania major developmentally regulated phosphoprotein-like protein 0.0466 0.6688 1
Echinococcus granulosus histone lysine N methyltransferase Ez 0.0323 0.4515 0.4515
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.005 0.0359 0.0537
Brugia malayi Nuclear hormone receptor family member nhr-25 0.005 0.0359 0.0537
Echinococcus multilocularis histone lysine N methyltransferase E(z) 0.0323 0.4515 0.4515
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0087 0.0919 0.1374
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.005 0.0359 0.0359
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.005 0.0359 0.0537
Schistosoma mansoni pyruvate dehydrogenase 0.0466 0.6688 0.6688
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.005 0.0359 0.0537
Brugia malayi Nuclear hormone receptor family member nhr-19 0.005 0.0359 0.0537
Loa Loa (eye worm) hypothetical protein 0.005 0.0359 0.0537
Brugia malayi Nuclear hormone receptor family member nhr-3 0.005 0.0359 0.0537
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.005 0.0359 0.0359
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.005 0.0359 0.0359
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.005 0.0359 0.0537
Schistosoma mansoni nuclear hormone receptor 0.005 0.0359 0.0359
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0054 0.042 0.042
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0357 0.5
Onchocerca volvulus 0.0087 0.0919 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.005 0.0359 0.0359
Brugia malayi kinase, mitochondrial precursor 0.0466 0.6688 1
Echinococcus granulosus mitogen activated protein kinase 0.005 0.0357 0.0357
Schistosoma mansoni thyroid hormone receptor 0.005 0.0359 0.0359
Loa Loa (eye worm) hypothetical protein 0.005 0.0359 0.0537
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.0163 0.2076 0.8134
Brugia malayi steroid hormone receptor 0.005 0.0359 0.0537
Brugia malayi Nuclear hormone receptor-like 1 0.005 0.0359 0.0537
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 0.0357 0.0533
Schistosoma mansoni retinoic acid receptor RXR 0.005 0.0359 0.0359
Loa Loa (eye worm) steroid hormone receptor 0.005 0.0359 0.0537
Trypanosoma brucei developmentally regulated phosphoprotein 0.0466 0.6688 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.0919 0.1374
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.005 0.0359 0.0537
Schistosoma mansoni coup transcription factor 0.005 0.0359 0.0359
Loa Loa (eye worm) SET domain-containing protein 0.0323 0.4515 0.6751
Schistosoma mansoni thyroid hormone receptor 0.005 0.0359 0.0359
Echinococcus granulosus nuclear receptor 2DBD gamma 0.005 0.0359 0.0359
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.005 0.0359 0.0537
Brugia malayi SET domain containing protein 0.0323 0.4515 0.6751
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0466 0.6688 0.6688
Echinococcus granulosus L aminoadipate semialdehyde 0.0087 0.0919 0.0919
Giardia lamblia Kinase, CMGC MAPK 0.005 0.0357 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.005 0.0359 0.0359
Brugia malayi MAP kinase sur-1 0.005 0.0357 0.0533
Schistosoma mansoni retinoid-x-receptor (RXR) 0.005 0.0359 0.0359
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.005 0.0359 0.0537
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.005 0.0359 0.0359
Loa Loa (eye worm) hypothetical protein 0.005 0.0359 0.0537
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.005 0.0359 0.0359
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0357 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.005 0.0359 0.0537
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0466 0.6688 0.6688
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.005 0.0359 0.0359
Schistosoma mansoni pyruvate dehydrogenase 0.044 0.6294 0.6294
Brugia malayi Nuclear hormone receptor family member nhr-25 0.005 0.0359 0.0537
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.005 0.0359 0.0359
Echinococcus granulosus mitogen activated protein kinase 3 0.005 0.0357 0.0357
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.005 0.0359 0.0537
Echinococcus multilocularis FTZ F1 alpha 0.005 0.0359 0.0359
Brugia malayi Nuclear hormone receptor family member nhr-41 0.005 0.0359 0.0537
Brugia malayi Nuclear hormone receptor family member nhr-14 0.005 0.0359 0.0537
Loa Loa (eye worm) hypothetical protein 0.005 0.0359 0.0537
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.0163 0.2076 0.2716
Loa Loa (eye worm) hypothetical protein 0.0466 0.6688 1
Echinococcus multilocularis ecdysone induced protein 78C 0.005 0.0359 0.0359
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0189 0.2471 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0359 0.0537
Echinococcus multilocularis mitogen activated protein kinase 0.005 0.0357 0.0357
Schistosoma mansoni microtubule-associated protein tau 0.0684 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.005 0.0359 0.0359
Loa Loa (eye worm) hypothetical protein 0.005 0.0359 0.0537
Echinococcus multilocularis mitogen activated protein kinase 3 0.005 0.0357 0.0357
Brugia malayi photoreceptor-specific nuclear receptor 0.005 0.0359 0.0537
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.005 0.0359 0.0359
Loa Loa (eye worm) hypothetical protein 0.005 0.0359 0.0537
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0357 0.5
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.0163 0.2076 0.2716
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.0163 0.2076 0.2716
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0087 0.0919 0.0919
Schistosoma mansoni Tr4/Tr2 (homologue) 0.005 0.0359 0.0359
Echinococcus granulosus FTZ F1 alpha 0.005 0.0359 0.0359
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0054 0.042 0.042
Brugia malayi Steroid receptor seven-up type 2 0.005 0.0359 0.0537
Schistosoma mansoni RAR-like nuclear receptor 0.005 0.0359 0.0359
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.005 0.0359 0.0537
Brugia malayi Nuclear hormone receptor family member nhr-31 0.005 0.0359 0.0537
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.005 0.0359 0.0359
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.005 0.0359 0.0359
Brugia malayi Nuclear hormone receptor family member nhr-49 0.005 0.0359 0.0537
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.005 0.0359 0.0359
Schistosoma mansoni lipoxygenase 0.0054 0.042 0.042
Brugia malayi Nuclear hormone receptor family member nhr-1 0.005 0.0359 0.0537
Echinococcus multilocularis L aminoadipate semialdehyde 0.0087 0.0919 0.0919
Schistosoma mansoni enhancer of zeste ezh 0.0323 0.4515 0.4515
Echinococcus granulosus retinoic acid receptor rxr beta a 0.005 0.0359 0.0359
Brugia malayi nuclear receptor NHR-88 0.005 0.0359 0.0537
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.005 0.0359 0.0359
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.005 0.0359 0.0359
Echinococcus granulosus ecdysone induced protein 78C 0.005 0.0359 0.0359
Schistosoma mansoni pyruvate dehydrogenase 0.044 0.6294 0.6294
Schistosoma mansoni serine/threonine protein kinase 0.005 0.0357 0.0357
Brugia malayi nuclear hormone receptor 0.005 0.0359 0.0537
Brugia malayi ecdysteroid receptor 0.005 0.0359 0.0537

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.193 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.523 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.448 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.29 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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