Detailed information for compound 145951

Basic information

Technical information
  • TDR Targets ID: 145951
  • Name: N-[5-(4-aminobutylamino)pentyl]-N'-(anthracen -9-ylmethyl)pentane-1,5-diamine
  • MW: 448.686 | Formula: C29H44N4
  • H donors: 4 H acceptors: 0 LogP: 4.85 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCCNCCCCCNCCCCCNCc1c2ccccc2cc2c1cccc2
  • InChi: 1S/C29H44N4/c30-17-7-12-21-32-20-9-1-8-18-31-19-10-2-11-22-33-24-29-27-15-5-3-13-25(27)23-26-14-4-6-16-28(26)29/h3-6,13-16,23,31-33H,1-2,7-12,17-22,24,30H2
  • InChiKey: YRGJPXMRYQQWRU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[5-(4-aminobutylamino)pentyl]-N'-(9-anthrylmethyl)pentane-1,5-diamine
  • N'-(anthracen-9-ylmethyl)-N-[5-(4-azanylbutylamino)pentyl]pentane-1,5-diamine
  • 4-aminobutyl-[5-[5-(9-anthrylmethylamino)pentylamino]pentyl]amine
  • 5-(4-aminobutylamino)pentyl-[5-(9-anthrylmethylamino)pentyl]amine

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
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0031 0.0704 0.5
Echinococcus multilocularis SAM and MBT domain containing protein 0.0046 0.1161 0.1132
Schistosoma mansoni tar DNA-binding protein 0.033 1 1
Brugia malayi MH2 domain containing protein 0.0016 0.0219 0.0219
Echinococcus multilocularis geminin 0.0164 0.4817 0.48
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.1383 0.1383
Brugia malayi MH1 domain containing protein 0.0016 0.0219 0.0219
Loa Loa (eye worm) MH2 domain-containing protein 0.0016 0.0219 0.0219
Schistosoma mansoni tar DNA-binding protein 0.033 1 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0031 0.0704 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0032 0.0032
Schistosoma mansoni hypothetical protein 0.0017 0.0252 0.0221
Schistosoma mansoni hypothetical protein 0.0164 0.4817 0.48
Brugia malayi N-terminal motif family protein 0.0177 0.5217 0.5217
Loa Loa (eye worm) hypothetical protein 0.001 0.0032 0.0032
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0032 0.0032
Schistosoma mansoni smad1 5 8 and 0.0016 0.0219 0.0188
Echinococcus granulosus TGF beta signal transducer SmadC 0.0016 0.0219 0.0188
Echinococcus granulosus Smad4 0.0016 0.0219 0.0188
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0032 0.0032
Echinococcus multilocularis tar DNA binding protein 0.033 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0032 0.0032
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0032 0.0032
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0031 0.0704 0.5
Schistosoma mansoni tar DNA-binding protein 0.033 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0032 0.0032
Echinococcus multilocularis Smad4 0.0016 0.0219 0.0188
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.1161 0.1132
Echinococcus multilocularis smad 0.0016 0.0219 0.0188
Brugia malayi TAR-binding protein 0.033 1 1
Brugia malayi MH2 domain containing protein 0.0232 0.6928 0.6928
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0032 0.0032
Echinococcus multilocularis GPCR, family 2 0.0017 0.0252 0.0221
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0031 0.0704 0.0674
Loa Loa (eye worm) hypothetical protein 0.001 0.0032 0.0032
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0032 0.0032
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0031 0.0704 0.5
Echinococcus granulosus mothers against decapentaplegic 5 0.0016 0.0219 0.0188
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0177 0.5217 1
Echinococcus granulosus tar DNA binding protein 0.033 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0032 0.0032
Schistosoma mansoni hypothetical protein 0.0036 0.0859 0.083
Schistosoma mansoni hypothetical protein 0.0017 0.0252 0.0221
Schistosoma mansoni hypothetical protein 0.028 0.8436 0.8431
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0032 0.0032
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0046 0.1161 0.1132
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0032 0.0032
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0252 0.0252
Loa Loa (eye worm) hypothetical protein 0.001 0.0032 0.0032
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0031 0.0704 0.0674
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0052 0.1359 0.1331
Loa Loa (eye worm) MBCTL1 0.0052 0.1359 0.1359
Echinococcus granulosus smad 0.0016 0.0219 0.0188
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0032 0.0032
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0182 0.5373 0.5358
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0031 0.0704 0.0674
Loa Loa (eye worm) hypothetical protein 0.0017 0.0252 0.0252
Brugia malayi Smad1 0.0016 0.0219 0.0219
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0252 0.0221
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0032 0.0032
Schistosoma mansoni hypothetical protein 0.0017 0.0252 0.0221
Brugia malayi steroid hormone receptor 0.001 0.0032 0.0032
Brugia malayi Isocitrate dehydrogenase 0.0031 0.0704 0.0704
Loa Loa (eye worm) MH1 domain-containing protein 0.0016 0.0219 0.0219
Schistosoma mansoni myelin transcription factor 1 myt1 0.0052 0.1359 0.1331
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0032 0.0032
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0046 0.1161 0.2177
Toxoplasma gondii isocitrate dehydrogenase 0.0031 0.0704 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.033 1 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0182 0.5373 0.5358
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0031 0.0704 0.5
Loa Loa (eye worm) hypothetical protein 0.0177 0.5217 0.5217
Schistosoma mansoni smad1 5 8 and 0.0016 0.0219 0.0188
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0252 0.0221
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0031 0.0704 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0032 0.0032
Schistosoma mansoni hypothetical protein 0.0017 0.0252 0.0221
Loa Loa (eye worm) hypothetical protein 0.001 0.0032 0.0032
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0052 0.1359 0.1331
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0032 0.0032
Loa Loa (eye worm) MH2 domain-containing protein 0.0232 0.6928 0.6928
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.1383 0.1383
Brugia malayi nuclear receptor NHR-88 0.001 0.0032 0.0032
Brugia malayi isocitrate dehydrogenase 0.0031 0.0704 0.0704
Loa Loa (eye worm) hypothetical protein 0.0052 0.1359 0.1359
Echinococcus granulosus polycomb protein SCMH1 0.0046 0.1161 0.1132
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0032 0.0032
Schistosoma mansoni tar DNA-binding protein 0.033 1 1
Brugia malayi MH1 domain containing protein 0.0016 0.0219 0.0219
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0859 0.0859
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.1383 0.1383
Brugia malayi MH2 domain containing protein 0.0016 0.0219 0.0219
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0031 0.0704 0.0674
Schistosoma mansoni tar DNA-binding protein 0.033 1 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0032 0.0032
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0252 0.0252
Echinococcus multilocularis polycomb protein SCMH1 0.0046 0.1161 0.1132
Brugia malayi ecdysteroid receptor 0.001 0.0032 0.0032
Loa Loa (eye worm) hypothetical protein 0.001 0.0032 0.0032
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0016 0.0219 0.0188
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0032 0.0032
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0032 0.0032
Loa Loa (eye worm) hypothetical protein 0.0046 0.1161 0.1161
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.1161 0.1132
Brugia malayi nuclear hormone receptor 0.001 0.0032 0.0032
Echinococcus multilocularis mothers against decapentaplegic 5 0.0016 0.0219 0.0188
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0032 0.0032
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0252 0.0221
Onchocerca volvulus 0.0046 0.1161 0.2177
Loa Loa (eye worm) mbt repeat family protein 0.0046 0.1161 0.1161
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0032 0.0032
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0031 0.0704 0.0674
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0252 0.0252
Loa Loa (eye worm) hypothetical protein 0.0053 0.1383 0.1383
Schistosoma mansoni Smad4 0.0016 0.0219 0.0188
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0032 0.0032
Loa Loa (eye worm) Smad1 0.0016 0.0219 0.0219
Echinococcus granulosus geminin 0.0164 0.4817 0.48
Schistosoma mansoni smad 0.0016 0.0219 0.0188
Toxoplasma gondii isocitrate dehydrogenase 0.0031 0.0704 0.5
Schistosoma mansoni smad1 5 8 and 0.0016 0.0219 0.0188
Loa Loa (eye worm) hypothetical protein 0.0036 0.0859 0.0859
Echinococcus granulosus SAM and MBT domain containing protein 0.0046 0.1161 0.1132
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0032 0.0032
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0032 0.0032
Loa Loa (eye worm) transcription factor SMAD2 0.0232 0.6928 0.6928
Echinococcus granulosus GPCR family 2 0.0017 0.0252 0.0221
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0252 0.0221
Loa Loa (eye worm) RNA binding protein 0.033 1 1
Brugia malayi RNA recognition motif domain containing protein 0.033 1 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0031 0.0704 0.5
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0052 0.1359 0.1359
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0032 0.0032
Schistosoma mansoni hypothetical protein 0.0164 0.4817 0.48
Echinococcus granulosus histone acetyltransferase MYST2 0.0052 0.1359 0.1331
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0031 0.0704 0.0674
Loa Loa (eye worm) TAR-binding protein 0.033 1 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0052 0.1359 0.1331
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0016 0.0219 0.0188
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0032 0.0032
Loa Loa (eye worm) isocitrate dehydrogenase 0.0031 0.0704 0.0704
Echinococcus multilocularis isocitrate dehydrogenase 0.0031 0.0704 0.0674
Brugia malayi mbt repeat family protein 0.0046 0.1161 0.1161
Brugia malayi mbt repeat family protein 0.0046 0.1161 0.1161
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0031 0.0704 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4 uM In vitro cytotoxicity against Chinese hamster ovary (CHO) cells. ChEMBL. 12801231
IC50 (functional) = 4.3 uM In vitro cytotoxicity was determined against alpha-difluromethylornithine treated L1210 (murine leukemia) cells. ChEMBL. 12801231
IC50 (functional) = 4.3 uM In vitro cytotoxicity was determined against alpha-difluromethylornithine treated L1210 (murine leukemia) cells. ChEMBL. 12801231
IC50 (functional) = 5.7 uM In vitro cytotoxicity against Chinese hamster ovary mutant cell line (CHO-MG). ChEMBL. 12801231
IC50 (functional) = 7.1 uM In vitro cytotoxicity against L1210 (murine leukemia) cells. ChEMBL. 12801231
IC50 (functional) = 7.1 uM In vitro cytotoxicity against L1210 (murine leukemia) cells. ChEMBL. 12801231
IC50 ratio (functional) = 1.4 Ratio of cytotoxicity against CHO-MG cells and CHO cells ChEMBL. 12801231
IC50 ratio (functional) = 1.6 Ratio of cytotoxicity against L1210 (murine leukemia) cells and DFMO treated L1210 (murine leukemia) cells ChEMBL. 12801231
Ki (binding) = 64 nM Binding affinity to the mouse polyamine transporter on the L1210 cell surface ChEMBL. 12801231

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 12801231

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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