Detailed information for compound 44378

Basic information

Technical information
  • TDR Targets ID: 44378
  • Name: 3-[4-(2-hydroxyethyl)piperidin-1-yl]-N-[6-[3- [4-(2-hydroxyethyl)piperidin-1-yl]propanoylam ino]-9,10-dioxoanthracen-2-yl]propanamide
  • MW: 604.736 | Formula: C34H44N4O6
  • H donors: 4 H acceptors: 6 LogP: 2 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCCC1CCN(CC1)CCC(=O)Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)NC(=O)CCN1CCC(CC1)CCO
  • InChi: 1S/C34H44N4O6/c39-19-11-23-5-13-37(14-6-23)17-9-31(41)35-25-1-3-27-29(21-25)34(44)28-4-2-26(22-30(28)33(27)43)36-32(42)10-18-38-15-7-24(8-16-38)12-20-40/h1-4,21-24,39-40H,5-20H2,(H,35,41)(H,36,42)
  • InChiKey: BTSNBNOEUZCDMV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[4-(2-hydroxyethyl)-1-piperidyl]-N-[6-[3-[4-(2-hydroxyethyl)-1-piperidyl]propanoylamino]-9,10-dioxo-2-anthryl]propanamide
  • 3-[4-(2-hydroxyethyl)-1-piperidinyl]-N-[6-[[3-[4-(2-hydroxyethyl)-1-piperidinyl]-1-oxopropyl]amino]-9,10-dioxo-2-anthryl]propanamide
  • 3-[4-(2-hydroxyethyl)piperidin-1-yl]-N-[6-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propanoylamino]-9,10-dioxo-anthracen-2-yl]propanamide
  • 3-[4-(2-hydroxyethyl)piperidino]-N-[6-[3-[4-(2-hydroxyethyl)piperidino]propanoylamino]-9,10-diketo-2-anthryl]propionamide
  • 3-[4-(2-hydroxyethyl)-1-piperidyl]-N-[6-[3-[4-(2-hydroxyethyl)-1-piperidyl]propanoylamino]-9,10-diketo-2-anthryl]propionamide
  • 3-(4-(2-Hydroxyethyl)-1-piperidinyl)-N-(6-((3-(4-(2-hydroxyethyl)-1-piperidinyl)propanoyl)amino)-9,10-dioxo-9,10-dihydro-2-anthracenyl)propanamide acetate
  • AIDS-157809
  • AIDS157809
  • NSC651841 (ACETATE SALT)
  • NCI60_018148

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
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0055 0 0.5
Toxoplasma gondii prolyl endopeptidase 0.0138 1 0.5
Echinococcus granulosus prolyl endopeptidase 0.0138 1 0.5
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0124 0.8259 1
Loa Loa (eye worm) hypothetical protein 0.0138 1 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0055 0 0.5
Echinococcus multilocularis prolyl endopeptidase 0.0138 1 0.5
Trypanosoma brucei prolyl endopeptidase 0.0138 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0138 1 0.5
Onchocerca volvulus Prolyl endopeptidase homolog 0.0138 1 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0138 1 0.5
Trypanosoma cruzi prolyl endopeptidase 0.0138 1 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0138 1 1

Activities

Activity type Activity value Assay description Source Reference
Delta Tm (functional) = 4.3 Compound was evaluated for the increase in melting temperature (delta Tm) for calf Thymus DNA on interaction with Ligand at DNAp to ligand ratio 40:1 ChEMBL. 1573635
Delta Tm (functional) = 8.3 Compound was evaluated for the increase in melting temperature (delta Tm) for calf Thymus DNA on interaction with Ligand at DNAp to ligand ratio 20:1 ChEMBL. 1573635
Delta Tm (functional) > 15 Compound was evaluated for the increase in melting temperature (delta Tm) for calf Thymus DNA on interaction with Ligand at DNAp to ligand ratio 10:1 ChEMBL. 1573635
IC50 (functional) = 2.3 uM Compound was evaluated in vitro for the extracellular concentration required to reduce cell population to 50% against L1210 leukemia cells ChEMBL. 1573635
IC50 (functional) = 2.3 uM Compound was evaluated in vitro for the extracellular concentration required to reduce cell population to 50% against L1210 leukemia cells ChEMBL. 1573635
IC50 (functional) = 3.95 uM Compound was evaluated in vitro for the extracellular concentration required to reduce cell population to 50% against Chinese hamster V79 cells ChEMBL. 1573635
IC50 (functional) = 5.5 uM Compound was evaluated in vitro for the extracellular concentration required to reduce cell population to 50% against Walker 256 (WS) carcinoma cells ChEMBL. 1573635
pKa = 10 Estimated pKa value of the compound ChEMBL. 1573635

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 1573635

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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