Detailed information for compound 1489580

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 457.496 | Formula: C18H20FN3O6S2
  • H donors: 2 H acceptors: 4 LogP: 1.27 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1ccc(s1)S(=O)(=O)N1CCOCC1)NNC(=O)COc1cccc(c1)F
  • InChi: 1S/C18H20FN3O6S2/c19-13-2-1-3-14(10-13)28-12-17(24)21-20-16(23)11-15-4-5-18(29-15)30(25,26)22-6-8-27-9-7-22/h1-5,10H,6-9,11-12H2,(H,20,23)(H,21,24)
  • InChiKey: RITSUZKEHZZLRJ-UHFFFAOYSA-N  


Substructure search Similarity search

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
Homo sapiens GNAS complex locus 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
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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
Trichomonas vaginalis set domain proteins, putative 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
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
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
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
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0116 0.3178 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0768 0.2415
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0116 0.3178 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0768 0.0891
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0768 0.2415
Leishmania major eukaryotic initiation factor 4a, putative 0.0116 0.3178 0.5
Plasmodium falciparum eukaryotic initiation factor 4A 0.0116 0.3178 0.5
Brugia malayi eukaryotic initiation factor 4A 0.0116 0.3178 0.3691
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0116 0.3178 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0116 0.3178 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0768 0.2415
Loa Loa (eye worm) hypothetical protein 0.0116 0.3178 0.3691
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0768 0.2415
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0116 0.3178 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0768 0.0891
Leishmania major eukaryotic initiation factor 4a, putative 0.0116 0.3178 0.5
Treponema pallidum ATP-dependent RNA helicase 0.0116 0.3178 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0768 0.2415
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0116 0.3178 1
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0116 0.3178 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0768 0.2415
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8611 1
Plasmodium vivax RNA helicase-1, putative 0.0116 0.3178 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0768 0.2415
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0116 0.3178 1
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0116 0.3178 0.5
Brugia malayi Pre-SET motif family protein 0.0251 0.8611 1
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0116 0.3178 1
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0116 0.3178 0.5
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0116 0.3178 0.3178
Echinococcus granulosus eukaryotic initiation factor 4A 0.0116 0.3178 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0116 0.3178 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.2589 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) 3.1623 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) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 20.7865 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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