Detailed information for compound 1615343

Basic information

Technical information
  • TDR Targets ID: 1615343
  • Name: 2-[2-[5-(butoxycarbonylcarbamoyl)-2,4-dioxopy rimidin-1-yl]ethylsulfanyl]ethyl N-[6-[2-[2-[ 5-(butoxycarbonylcarbamoyl)-2,4-dioxopyrimidi n-1-yl]ethylsulfanyl]ethoxycarbonylamino]hexy l]carbamate
  • MW: 886.989 | Formula: C36H54N8O14S2
  • H donors: 6 H acceptors: 10 LogP: 3.3 Rotable bonds: 37
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCCCOC(=O)NC(=O)c1cn(CCSCCOC(=O)NCCCCCCNC(=O)OCCSCCn2cc(C(=O)NC(=O)OCCCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O
  • InChi: 1S/C36H54N8O14S2/c1-3-5-15-55-35(53)41-29(47)25-23-43(31(49)39-27(25)45)13-19-59-21-17-57-33(51)37-11-9-7-8-10-12-38-34(52)58-18-22-60-20-14-44-24-26(28(46)40-32(44)50)30(48)42-36(54)56-16-6-4-2/h23-24H,3-22H2,1-2H3,(H,37,51)(H,38,52)(H,39,45,49)(H,40,46,50)(H,41,47,53)(H,42,48,54)
  • InChiKey: SNGFHGFOLQRBKC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-[5-(butoxycarbonylcarbamoyl)-2,4-dioxo-pyrimidin-1-yl]ethylsulfanyl]ethyl N-[6-[2-[2-[5-(butoxycarbonylcarbamoyl)-2,4-dioxo-pyrimidin-1-yl]ethylsulfanyl]ethoxycarbonylamino]hexyl]carbamate
  • N-[6-[[2-[2-[5-[[(butoxy-oxomethyl)amino]-oxomethyl]-2,4-dioxo-1-pyrimidinyl]ethylthio]ethoxy-oxomethyl]amino]hexyl]carbamic acid 2-[2-[5-[[(butoxy-oxomethyl)amino]-oxomethyl]-2,4-dioxo-1-pyrimidinyl]ethylthio]ethyl ester
  • N-[6-[2-[2-[5-(butoxycarbonylcarbamoyl)-2,4-diketo-pyrimidin-1-yl]ethylthio]ethoxycarbonylamino]hexyl]carbamic acid 2-[2-[5-(butoxycarbonylcarbamoyl)-2,4-diketo-pyrimidin-1-yl]ethylthio]ethyl ester
  • NCI60_010416
  • NSC631734

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
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.011 0.1089 0.5
Loa Loa (eye worm) hypothetical protein 0.011 0.1089 0.1785
Toxoplasma gondii histone lysine-specific demethylase 0.011 0.1089 0.5
Plasmodium vivax hypothetical protein, conserved 0.011 0.1089 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0384 0.5618 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.011 0.1089 0.1938
Echinococcus multilocularis geminin 0.0166 0.2005 0.3569
Echinococcus granulosus geminin 0.0166 0.2005 0.3569
Onchocerca volvulus 0.0413 0.6099 0.5
Loa Loa (eye worm) hypothetical protein 0.0384 0.5618 0.9212
Brugia malayi MH2 domain containing protein 0.0117 0.1194 0.1957
Chlamydia trachomatis protoporphyrinogen oxidase 0.011 0.1089 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0384 0.5618 1
Leishmania major UDP-galactopyranose mutase 0.011 0.1089 0.5
Loa Loa (eye worm) hypothetical protein 0.0139 0.157 0.2574
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.1194 0.1957
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.1194 0.1957
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.011 0.1089 0.5
Schistosoma mansoni amine oxidase 0.011 0.1089 0.1938
Schistosoma mansoni hypothetical protein 0.0166 0.2005 0.3569
Echinococcus multilocularis 0.011 0.1089 0.1938
Trypanosoma cruzi UDP-galactopyranose mutase 0.011 0.1089 0.5
Schistosoma mansoni amine oxidase 0.011 0.1089 0.1938
Schistosoma mansoni hypothetical protein 0.0166 0.2005 0.3569
Loa Loa (eye worm) hypothetical protein 0.0384 0.5618 0.9212
Loa Loa (eye worm) hypothetical protein 0.011 0.1089 0.1785
Echinococcus multilocularis protoporphyrinogen oxidase 0.011 0.1089 0.1938
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.011 0.1089 0.5
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0537 0.817 1
Brugia malayi hypothetical protein 0.011 0.1089 0.1785
Trypanosoma cruzi UDP-galactopyranose mutase 0.011 0.1089 0.5
Plasmodium vivax hypothetical protein, conserved 0.011 0.1089 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0384 0.5618 1
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.011 0.1089 0.5
Brugia malayi SWIRM domain containing protein 0.0413 0.6099 1
Brugia malayi amine oxidase, flavin-containing family protein 0.0139 0.157 0.2574
Plasmodium vivax protoporphyrinogen oxidase, putative 0.011 0.1089 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.011 0.1089 0.1938
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.011 0.1089 0.5
Loa Loa (eye worm) hypothetical protein 0.0413 0.6099 1
Plasmodium falciparum protoporphyrinogen oxidase 0.011 0.1089 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.667 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) -4.563 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) -4.527 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
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 ACHN 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 UO-31 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 HL-60(TB) Leukemia 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

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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