Detailed information for compound 48036

Basic information

Technical information
  • TDR Targets ID: 48036
  • Name: 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)eth yl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-fo rmamidopropanoate
  • MW: 599.459 | Formula: C30H28Cl2N2O7
  • H donors: 3 H acceptors: 6 LogP: 6.59 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: ClCCN(c1ccc(cc1)CC(C(=O)OC(c1cc(O)c2c(c1O)C(=O)c1c(C2=O)cccc1)C)NC=O)CCCl
  • InChi: 1S/C30H28Cl2N2O7/c1-17(22-15-24(36)25-26(29(22)39)28(38)21-5-3-2-4-20(21)27(25)37)41-30(40)23(33-16-35)14-18-6-8-19(9-7-18)34(12-10-31)13-11-32/h2-9,15-17,23,36,39H,10-14H2,1H3,(H,33,35)
  • InChiKey: UPQMPLGHEPUSBT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(1,4-dihydroxy-9,10-dioxo-2-anthryl)ethyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamido-propanoate
  • 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoic acid 1-(1,4-dihydroxy-9,10-dioxo-2-anthryl)ethyl ester
  • 1-(1,4-dihydroxy-9,10-dioxo-anthracen-2-yl)ethyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamido-propanoate
  • 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamido-propionic acid 1-(1,4-dihydroxy-9,10-diketo-2-anthryl)ethyl ester

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
Echinococcus granulosus nuclear factor of activated T cells 5 0.0074 0.2728 0.5314
Loa Loa (eye worm) hypothetical protein 0.0018 0.0152 0.0152
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0018 0.0152 0.0152
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0018 0.0152 0.0297
Schistosoma mansoni thyroid hormone receptor 0.0144 0.5948 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0018 0.0152 0.0152
Brugia malayi steroid hormone receptor 0.0018 0.0152 0.0152
Loa Loa (eye worm) hypothetical protein 0.0018 0.0152 0.0152
Schistosoma mansoni retinoic acid receptor RXR 0.0117 0.469 0.7886
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0018 0.0152 0.0152
Loa Loa (eye worm) steroid hormone receptor 0.0018 0.0152 0.0152
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0018 0.0152 0.0152
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0018 0.0152 0.0256
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0018 0.0152 0.0152
Schistosoma mansoni ankyrin 23/unc44 0.0014 0.000000038373 0.000000064518
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0018 0.0152 0.0152
Brugia malayi photoreceptor-specific nuclear receptor 0.0018 0.0152 0.0152
Echinococcus granulosus ecdysone induced protein 78C 0.0018 0.0152 0.0297
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0014 0.000000038373 0.000000064518
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0018 0.0152 0.0256
Schistosoma mansoni RAR-like nuclear receptor 0.0018 0.0152 0.0256
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0018 0.0152 0.0297
Schistosoma mansoni coup transcription factor 0.0018 0.0152 0.0256
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0018 0.0152 0.0152
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0018 0.0152 0.0256
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0117 0.469 0.9137
Brugia malayi nuclear hormone receptor 0.0018 0.0152 0.0152
Loa Loa (eye worm) hypothetical protein 0.0018 0.0152 0.0152
Schistosoma mansoni hypothetical protein 0.0127 0.5133 0.8631
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0018 0.0152 0.0152
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0018 0.0152 0.0152
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0233 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0018 0.0152 0.0256
Echinococcus granulosus FTZ F1 alpha 0.0018 0.0152 0.0297
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0014 0.000000038373 0.000000074751
Loa Loa (eye worm) hypothetical protein 0.0018 0.0152 0.0152
Brugia malayi ecdysteroid receptor 0.0018 0.0152 0.0152
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0018 0.0152 0.0297
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0018 0.0152 0.0256
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0018 0.0152 0.0152
Loa Loa (eye worm) hypothetical protein 0.0015 0.0006 0.0006
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0018 0.0152 0.0152
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0015 0.0006 0.0009
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0018 0.0152 0.0256
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0018 0.0152 0.0256
Loa Loa (eye worm) hypothetical protein 0.0018 0.0152 0.0152
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0018 0.0152 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0152 0.0152
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0018 0.0152 0.0297
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0018 0.0152 0.0152
Brugia malayi Steroid receptor seven-up type 2 0.0018 0.0152 0.0152
Echinococcus multilocularis ecdysone induced protein 78C 0.0018 0.0152 0.0256
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0018 0.0152 0.0256
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0074 0.2728 0.4587
Echinococcus multilocularis thyroid hormone receptor alpha 0.0144 0.5948 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0018 0.0152 1
Schistosoma mansoni nuclear hormone receptor 0.0018 0.0152 0.0256
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0018 0.0152 0.0256
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0018 0.0152 0.0152
Loa Loa (eye worm) hypothetical protein 0.0018 0.0152 0.0152
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0127 0.5133 0.8631
Brugia malayi Death domain containing protein 0.0014 0.000000038373 0.000000038373
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0018 0.0152 0.0256
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0018 0.0152 0.0152
Brugia malayi Protein kinase domain containing protein 0.0014 0.000000038373 0.000000038373
Loa Loa (eye worm) hypothetical protein 0.0018 0.0152 0.0152
Onchocerca volvulus Bile acid receptor homolog 0.0018 0.0152 1
Brugia malayi Nuclear hormone receptor-like 1 0.0018 0.0152 0.0152
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0018 0.0152 0.0152
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0018 0.0152 0.0152
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0018 0.0152 0.0256
Schistosoma mansoni thyroid hormone receptor 0.0144 0.5948 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0018 0.0152 0.0256
Echinococcus granulosus Ankyrin 0.0015 0.0006 0.0011
Onchocerca volvulus 0.0018 0.0152 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0018 0.0152 0.0152
Echinococcus multilocularis Ankyrin 0.0015 0.0006 0.0009
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0108 0.426 0.7163
Brugia malayi nuclear receptor NHR-88 0.0018 0.0152 0.0152
Echinococcus multilocularis FTZ F1 alpha 0.0018 0.0152 0.0256
Brugia malayi Uncoordinated protein 44 0.0014 0.000000038373 0.000000038373
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0018 0.0152 0.0152
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0018 0.0152 0.0152
Schistosoma mansoni steroid hormone receptor ad4bp 0.0018 0.0152 0.0256
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0127 0.5133 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0018 0.0152 0.0152
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0018 0.0152 0.0297
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0018 0.0152 0.0297

Activities

Activity type Activity value Assay description Source Reference
ED50 (ADMET) = 0.12 ug ml-1 Cytotoxicity against L-1210 cells ChEMBL. 11378380
ED50 (ADMET) = 0.12 ug ml-1 Cytotoxicity against L-1210 cells ChEMBL. 11378380
Survival ratio (functional) = 6 Ratio of number of mice that survived after 50 days among eight mice tested ChEMBL. 11378380
T/C (functional) = 272 % Antitumor activity against S-180 cells after i.p. administration in mice up to 7 days at a dose of 16 umol/kg ChEMBL. 11378380

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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