Detailed information for compound 1329269

Basic information

Technical information
  • TDR Targets ID: 1329269
  • Name: MLS000053167
  • MW: 375.42 | Formula: C22H21N3O3
  • H donors: 1 H acceptors: 2 LogP: 3.74 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1coc2c1ccc(c2)C)Nc1c(C)n(n(c1=O)c1ccccc1)C
  • InChi: 1S/C22H21N3O3/c1-14-9-10-18-16(13-28-19(18)11-14)12-20(26)23-21-15(2)24(3)25(22(21)27)17-7-5-4-6-8-17/h4-11,13H,12H2,1-3H3,(H,23,26)
  • InChiKey: RCZASMAMEPGKAQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • SMR000067273
  • ZINC02619576
  • T5259055

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references
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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0665 0.0665
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0128 0.3019 0.2989
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0128 0.3019 0.3019
Onchocerca volvulus 0.0286 0.8153 1
Schistosoma mansoni thyroid hormone receptor 0.0138 0.3352 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0502 0.0657
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0665 0.0891
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0043 0.5
Schistosoma mansoni hypothetical protein 0.0128 0.3019 0.8994
Schistosoma mansoni cellular tumor antigen P53 0.005 0.0502 0.1388
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0665 0.0665
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0665 0.1881
Brugia malayi Pre-SET motif family protein 0.0251 0.7026 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0665 0.1881
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0665 0.1881
Schistosoma mansoni thyroid hormone receptor 0.0138 0.3352 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.7026 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0138 0.3352 0.3323
Echinococcus multilocularis tumor protein p63 0.0343 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0665 0.0625
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0043 0.0043
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0665 0.0625
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0665 0.0891
Plasmodium vivax SET domain protein, putative 0.0036 0.0043 0.5
Onchocerca volvulus 0.005 0.0502 0.0566
Trichomonas vaginalis set domain proteins, putative 0.0286 0.8153 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 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) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (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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