Detailed information for compound 1125729

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 633.697 | Formula: C36H46Cl2N6
  • H donors: 2 H acceptors: 2 LogP: 7.35 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 2
  • SMILES: C[N+](CC#Cc1cc2[nH]c1/C=C/1\N=C(C(C1)(C)C)/C=c\1/cc(/c(=C/C3=N/C(=C\2)/C(C)(C)C3)/[nH]1)C#CC[N+](C)(C)C)(C)C.[Cl-].[Cl-]
  • InChi: 1S/C36H46N6.2ClH/c1-35(2)23-29-19-31-26(14-12-16-42(8,9)10)18-28(38-31)22-34-36(3,4)24-30(40-34)20-32-25(13-11-15-41(5,6)7)17-27(37-32)21-33(35)39-29;;/h17-22,37-38H,15-16,23-24H2,1-10H3;2*1H/q+2;;/p-2/b27-21-,28-22-,29-19-,30-20-,31-19-,32-20-,33-21-,34-22-;;
  • InChiKey: RPHFHEVOELQCQJ-YVHYJOIESA-L  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Toxoplasma gondii exonuclease III APE 0.0018 0 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0018 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0073 0.3089 0.3089
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.1684 0.545
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0 0.5
Loa Loa (eye worm) RNA binding protein 0.0073 0.3089 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.1684 0.545
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0 0.5
Schistosoma mansoni hypothetical protein 0.0196 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0 0.5
Echinococcus granulosus tar DNA binding protein 0.0073 0.3089 0.3089
Schistosoma mansoni hypothetical protein 0.0196 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.1684 0.545
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0823 0.2664
Brugia malayi RNA binding protein 0.0073 0.3089 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0073 0.3089 0.3089
Brugia malayi TAR-binding protein 0.0073 0.3089 1
Echinococcus multilocularis geminin 0.0196 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0 0.5
Loa Loa (eye worm) TAR-binding protein 0.0073 0.3089 1
Schistosoma mansoni tar DNA-binding protein 0.0073 0.3089 0.3089
Schistosoma mansoni tar DNA-binding protein 0.0073 0.3089 0.3089
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0 0.5
Schistosoma mansoni hypothetical protein 0.0033 0.0823 0.0823
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0073 0.3089 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.0823 0.2664
Echinococcus multilocularis tar DNA binding protein 0.0073 0.3089 0.3089
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.1684 0.545
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0018 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0073 0.3089 0.3089
Brugia malayi RNA recognition motif domain containing protein 0.0073 0.3089 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0.6 nmol Photocytotoxicity against human HeLa cells assessed as survival-fraction per unit uptake measured as concentration in incubation medium necessary to produce cell uptake of 0.3 nmol per mg of protein at which survival fraction was determined after 24 hrs in presence of 10 J/cm2 light ChEMBL. 20441223
Drug uptake (ADMET) = 8.2 nmol Cellular uptake in human HeLa cells measured per mg of protein at 20.5 uM after 24 hrs by fluorescence measurements ChEMBL. 20441223
LD50 (functional) = 2000 nM Photocytotoxicity against human HeLa cells after 24 hrs by MTT assay in presence of 10 J/cm2 laser ChEMBL. 20441223

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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