Detailed information for compound 1492779

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.538 | Formula: C24H25N3O4S
  • H donors: 2 H acceptors: 3 LogP: 3.43 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)NC(=O)CSCC(=O)N(CC(=O)Nc1cccc2c1cccc2)C
  • InChi: 1S/C24H25N3O4S/c1-27(14-22(28)26-21-9-5-7-17-6-3-4-8-20(17)21)24(30)16-32-15-23(29)25-18-10-12-19(31-2)13-11-18/h3-13H,14-16H2,1-2H3,(H,25,29)(H,26,28)
  • InChiKey: LOJRBTCQECOREP-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470

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 vivax S-adenosylmethionine decarboxylase-ornithine decarboxylase, putative 0.0117 0.326 1
Mycobacterium ulcerans diaminopimelate decarboxylase LysA 0.0117 0.326 0.5
Mycobacterium tuberculosis Diaminopimelate decarboxylase LysA (DAP decarboxylase) 0.0117 0.326 0.5
Mycobacterium leprae PROBABLE DIAMINOPIMELATE DECARBOXYLASE LYSA (DAP DECARBOXYLASE) 0.0045 0.0409 0.5
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Brugia malayi Pre-SET motif family protein 0.0251 0.8618 1
Toxoplasma gondii diaminopimelate decarboxylase 0.0117 0.326 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0053 0.5
Leishmania major ornithine decarboxylase, putative 0.0117 0.326 0.5
Trichomonas vaginalis diaminopimelate decarboxylase, putative 0.0117 0.326 0.3068
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0053 0.5
Brugia malayi Pyridoxal-dependent decarboxylase, pyridoxal binding domain containing protein 0.0117 0.326 0.3744
Trichomonas vaginalis ornithine decarboxylase, putative 0.0117 0.326 0.3068
Trypanosoma brucei ornithine decarboxylase 0.0117 0.326 0.5
Entamoeba histolytica ornithine decarboxylase, putative 0.0117 0.326 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0053 0.5
Trichomonas vaginalis diaminopimelate decarboxylase, putative 0.0117 0.326 0.3068
Trichomonas vaginalis ornithine decarboxylase, putative 0.0117 0.326 0.3068
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0409 0.0137
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0053 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8618 1
Giardia lamblia Ornithine decarboxylase 0.0117 0.326 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0053 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0053 0.5
Plasmodium falciparum S-adenosylmethionine decarboxylase/ornithine decarboxylase 0.0117 0.326 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0053 0.5
Trichomonas vaginalis pyridoxal-dependent decarboxylase, putative 0.0117 0.326 0.3068
Loa Loa (eye worm) pyridoxal-dependent decarboxylase 0.0117 0.326 0.3744
Onchocerca volvulus 0.0117 0.326 0.3224

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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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