Detailed information for compound 285650

Basic information

Technical information
  • TDR Targets ID: 285650
  • Name: 2-N,6-N-bis[5-[(3-amino-3-iminopropyl)carbamo yl]-1-(3-methylbutyl)pyrrol-3-yl]naphthalene- 2,6-dicarboxamide
  • MW: 710.868 | Formula: C38H50N10O4
  • H donors: 6 H acceptors: 4 LogP: 2.66 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(CCn1cc(cc1C(=O)NCCC(=N)N)NC(=O)c1ccc2c(c1)ccc(c2)C(=O)Nc1cn(c(c1)C(=O)NCCC(=N)N)CCC(C)C)C
  • InChi: 1S/C38H50N10O4/c1-23(2)11-15-47-21-29(19-31(47)37(51)43-13-9-33(39)40)45-35(49)27-7-5-26-18-28(8-6-25(26)17-27)36(50)46-30-20-32(38(52)44-14-10-34(41)42)48(22-30)16-12-24(3)4/h5-8,17-24H,9-16H2,1-4H3,(H3,39,40)(H3,41,42)(H,43,51)(H,44,52)(H,45,49)(H,46,50)
  • InChiKey: MMYODNCOHCGWJS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N2,N6-bis[5-[(3-amino-3-imino-propyl)carbamoyl]-1-isopentyl-pyrrol-3-yl]naphthalene-2,6-dicarboxamide
  • N2,N6-bis[5-[[(3-amino-3-iminopropyl)amino]-oxomethyl]-1-isopentyl-3-pyrrolyl]naphthalene-2,6-dicarboxamide
  • N2,N6-bis[5-[(3-azanyl-3-imino-propyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]naphthalene-2,6-dicarboxamide
  • N,N'-bis[5-[(3-amino-3-imino-propyl)carbamoyl]-1-isoamyl-pyrrol-3-yl]naphthalene-2,6-dicarboxamide
  • N,N'-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]naphthalene-2,6-dicarboxamide
  • N,N'-bis[5-[(3-amino-3-imino-propyl)carbamoyl]-1-isopentyl-pyrrol-3-yl]naphthalene-2,6-dicarboxamide
  • N,N'-bis[5-[[(3-amino-3-iminopropyl)amino]-oxomethyl]-1-isopentyl-3-pyrrolyl]naphthalene-2,6-dicarboxamide
  • N,N'-bis[5-[(3-amino-3-imino-propyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]naphthalene-2,6-dicarboxamide

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
Loa Loa (eye worm) thymidylate synthase 0.0903 0.6712 1
Trichomonas vaginalis conserved hypothetical protein 0.043 0.3126 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0903 0.6712 1
Brugia malayi Dihydrofolate reductase 0.0541 0.3969 0.5914
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0147 0.0219
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0274 0.0408
Mycobacterium tuberculosis Hypothetical protein 0.043 0.3126 0.4658
Loa Loa (eye worm) dihydrofolate reductase 0.0541 0.3969 0.5914
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1337 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0274 0.0408
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0274 0.0408
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.043 0.3126 0.3126
Brugia malayi thymidylate synthase 0.0903 0.6712 1
Chlamydia trachomatis dihydrofolate reductase 0.0541 0.3969 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0274 0.0408
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1337 1 1
Brugia malayi hypothetical protein 0.043 0.3126 0.4658
Echinococcus granulosus dihydrofolate reductase 0.0541 0.3969 0.5914
Mycobacterium ulcerans thymidylate synthase 0.0903 0.6712 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0147 0.0219
Brugia malayi dihydrofolate reductase family protein 0.0541 0.3969 0.5914
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1337 1 1
Echinococcus multilocularis dihydrofolate reductase 0.0541 0.3969 0.5914
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1337 1 1
Echinococcus multilocularis thymidylate synthase 0.0903 0.6712 1
Echinococcus granulosus thymidylate synthase 0.0903 0.6712 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1337 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0903 0.6712 1
Schistosoma mansoni dihydrofolate reductase 0.0541 0.3969 0.5914
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0541 0.3969 0.5914
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0861 0.6393 0.9526
Onchocerca volvulus 0.0903 0.6712 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.0147 0.0219
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0903 0.6712 1

Activities

Activity type Activity value Assay description Source Reference
Delta Tm (binding) = 24 degrees C DNA binding measured as Changes in the DNA melting temperature of an AT-rich dodecamer (CGATTATTAAGC) (GCTTAATAATCG) upon binding of an equimolar amount of compound ChEMBL. 11831893
MIC (functional) > 45.5 uM In vitro antimicrobial activity against Methicillin resistant Staphylococcus aureus ChEMBL. 11831893
MIC (functional) > 45.5 uM In vitro antimicrobial activity against Vancomycin resistant enterococcus strain BM4147 ChEMBL. 11831893
MIC (functional) > 45.5 uM In vitro antimicrobial activity against Vancomycin resistant enterococcus strain UCD-3 ChEMBL. 11831893
NCC (ADMET) = 0 % Toxicity assessed in human T-cells using a colorimetric cell proliferation assay. ChEMBL. 11831893

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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