Detailed information for compound 182290

Basic information

Technical information
  • TDR Targets ID: 182290
  • Name: 1-N,3-N-bis[2-[[5-[[5-[3-(dimethylamino)propy lcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1- methylpyrrol-3-yl]amino]-2-oxoethyl]benzene-1 ,3-dicarboxamide
  • MW: 937.058 | Formula: C46H60N14O8
  • H donors: 8 H acceptors: 8 LogP: -0.41 Rotable bonds: 30
    Rule of 5 violations (Lipinski): 3
  • SMILES: CN(CCCNC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)CNC(=O)c1cccc(c1)C(=O)NCC(=O)Nc1cn(c(c1)C(=O)Nc1cn(c(c1)C(=O)NCCCN(C)C)C)C)C
  • InChi: 1S/C46H60N14O8/c1-55(2)16-10-14-47-43(65)35-21-33(27-57(35)5)53-45(67)37-19-31(25-59(37)7)51-39(61)23-49-41(63)29-12-9-13-30(18-29)42(64)50-24-40(62)52-32-20-38(60(8)26-32)46(68)54-34-22-36(58(6)28-34)44(66)48-15-11-17-56(3)4/h9,12-13,18-22,25-28H,10-11,14-17,23-24H2,1-8H3,(H,47,65)(H,48,66)(H,49,63)(H,50,64)(H,51,61)(H,52,62)(H,53,67)(H,54,68)
  • InChiKey: YAZOZMHWEQAMTJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N1,N3-bis[2-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-2-oxo-ethyl]benzene-1,3-dicarboxamide
  • N1,N3-bis[2-[[5-[[[5-[[3-(dimethylamino)propylamino]-oxomethyl]-1-methyl-3-pyrrolyl]amino]-oxomethyl]-1-methyl-3-pyrrolyl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide
  • N,N'-bis[2-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-2-keto-ethyl]isophthalamide
  • N,N'-bis[2-[[5-[[5-(3-dimethylaminopropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide
  • N,N'-bis[2-[[5-[[5-(3-dimethylaminopropylcarbamoyl)-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-2-oxo-ethyl]benzene-1,3-dicarboxamide
  • N,N'-bis[2-[[5-[[[5-[(3-dimethylaminopropylamino)-oxomethyl]-1-methyl-3-pyrrolyl]amino]-oxomethyl]-1-methyl-3-pyrrolyl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide
  • N,N'-bis[2-[[5-[[5-(3-dimethylaminopropylcarbamoyl)-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-2-keto-ethyl]isophthalamide

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
Leishmania major histone deacetylase, putative 0.0641 0.917 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.045 0.3709 0.4044
Trichomonas vaginalis histone deacetylase, putative 0.0641 0.917 0.5
Brugia malayi Histone deacetylase family protein 0.06 0.8007 0.7869
Echinococcus multilocularis histone deacetylase 6 0.06 0.8007 0.6832
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.045 0.3709 0.4044
Schistosoma mansoni histone deacetylase 4 5 0.06 0.8007 0.6832
Onchocerca volvulus Bile acid receptor homolog 0.045 0.3709 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0641 0.917 0.5
Leishmania major histone deacetylase, putative 0.0641 0.917 1
Onchocerca volvulus Protein ultraspiracle homolog 0.045 0.3709 0.5
Echinococcus granulosus histone deacetylase 7 0.06 0.8007 0.6832
Loa Loa (eye worm) steroid hormone receptor 0.045 0.3709 0.4044
Onchocerca volvulus 0.045 0.3709 0.5
Toxoplasma gondii histone deacetylase HDAC2 0.0641 0.917 1
Trichomonas vaginalis histone deacetylase, putative 0.0641 0.917 0.5
Entamoeba histolytica histone deacetylase, putative 0.0641 0.917 0.5
Loa Loa (eye worm) hypothetical protein 0.045 0.3709 0.4044
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0641 0.917 0.5
Loa Loa (eye worm) histone deacetylase 1 0.0641 0.917 1
Brugia malayi histone deacetylase 3 (HD3) 0.0641 0.917 1
Toxoplasma gondii histone deacetylase HDAC3 0.0641 0.917 1
Echinococcus granulosus histone deacetylase 0.06 0.8007 0.6832
Loa Loa (eye worm) hypothetical protein 0.045 0.3709 0.4044
Loa Loa (eye worm) hypothetical protein 0.045 0.3709 0.4044
Loa Loa (eye worm) hypothetical protein 0.045 0.3709 0.4044
Echinococcus granulosus histone deacetylase 6 0.06 0.8007 0.6832
Echinococcus multilocularis histone deacetylase 7 0.06 0.8007 0.6832
Loa Loa (eye worm) hypothetical protein 0.0389 0.1993 0.2174
Trichomonas vaginalis histone deacetylase, putative 0.0641 0.917 0.5
Plasmodium vivax histone deacetylase 1, putative 0.0641 0.917 1
Brugia malayi Histone deacetylase family protein 0.06 0.8007 0.7869
Loa Loa (eye worm) hypothetical protein 0.0641 0.917 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.045 0.3709 0.4044
Loa Loa (eye worm) hypothetical protein 0.045 0.3709 0.4044
Trichomonas vaginalis histone deacetylase, putative 0.0641 0.917 0.5
Loa Loa (eye worm) hypothetical protein 0.045 0.3709 0.4044
Loa Loa (eye worm) hypothetical protein 0.045 0.3709 0.4044
Echinococcus multilocularis histone deacetylase 1 0.0641 0.917 0.8681
Schistosoma mansoni histone deacetylase 0.0641 0.917 0.8681
Trypanosoma cruzi histone deacetylase 1, putative 0.0641 0.917 1
Trypanosoma brucei histone deacetylase 1 0.0641 0.917 1
Loa Loa (eye worm) histone deacetylase 3 0.0641 0.917 1
Loa Loa (eye worm) histone deacetylase 0.06 0.8007 0.8731
Trichomonas vaginalis histone deacetylase, putative 0.0641 0.917 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.045 0.3709 0.5
Schistosoma mansoni histone deacetylase 0.0641 0.917 0.8681
Giardia lamblia Histone deacetylase 0.0641 0.917 0.5
Echinococcus multilocularis histone deacetylase 6 0.06 0.8007 0.6832
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.045 0.3709 0.4044
Schistosoma mansoni histone deacetylase hda2 0.067 1 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0641 0.917 1
Brugia malayi histone deacetylase 1 (HD1) 0.0641 0.917 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.045 0.3709 0.4044
Brugia malayi Histone deacetylase 1 0.0641 0.917 1
Plasmodium falciparum histone deacetylase 1 0.0641 0.917 1
Echinococcus multilocularis histone deacetylase 6 0.067 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0641 0.917 0.5
Echinococcus multilocularis histone deacetylase 3 0.0641 0.917 0.8681
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.045 0.3709 0.4044
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.045 0.3709 0.4044
Echinococcus multilocularis histone deacetylase 0.06 0.8007 0.6832
Loa Loa (eye worm) histone deacetylase 7A 0.06 0.8007 0.8731
Echinococcus granulosus histone deacetylase 3 0.0641 0.917 0.8681
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0641 0.917 0.5
Echinococcus granulosus histone deacetylase 1 0.0641 0.917 0.8681
Echinococcus granulosus histone deacetylase 6 0.06 0.8007 0.6832
Schistosoma mansoni histone deacetylase 4 5 0.06 0.8007 0.6832
Loa Loa (eye worm) hypothetical protein 0.045 0.3709 0.4044

Activities

Activity type Activity value Assay description Source Reference
logD = -2.74 The partition coefficient of compound at pH 7.4 on aqueous and lipid membrane barriers ChEMBL. 10966744
logP (ADMET) = 1.47 Partition coefficient on aqueous and lipid membrane barriers ChEMBL. 10966744
pKa (binding) = 9.5 The binding affinity of the compound to DNA ChEMBL. 10966744

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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