Detailed information for compound 1484462

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 538.65 | Formula: C31H39FN2O5
  • H donors: 3 H acceptors: 4 LogP: 4.58 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CCC[C@H](C(=O)OCCNC(=O)[C@H](CC(=O)N[C@@H](Cc1ccccc1)CO)CC=C)Cc1ccc(cc1)F
  • InChi: 1S/C31H39FN2O5/c1-3-5-12-26(19-24-13-15-27(32)16-14-24)31(38)39-18-17-33-30(37)25(9-4-2)21-29(36)34-28(22-35)20-23-10-7-6-8-11-23/h3-4,6-8,10-11,13-16,25-26,28,35H,1-2,5,9,12,17-22H2,(H,33,37)(H,34,36)/t25-,26-,28-/m0/s1
  • InChiKey: VQJICWIMMKWRKO-NSVAZKTRSA-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 GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
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
Loa Loa (eye worm) replication factor A 73 kDa subunit 0.038 1 1
Echinococcus multilocularis replication protein A 70 kDa DNA binding 0.038 1 1
Leishmania major replication factor A, 51kDa subunit, putative 0.0182 0.4234 0.5
Brugia malayi BRCA2 repeat family protein 0.0077 0.1163 0.0663
Trypanosoma brucei Replication factor A protein 1 0.0182 0.4234 0.5
Toxoplasma gondii OB-fold nucleic acid binding domain-containing protein 0.0096 0.1709 0.3907
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0361 0.9454 0.9053
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3127 0.3127
Brugia malayi MH2 domain containing protein 0.0144 0.3127 0.2738
Schistosoma mansoni replication factor A 1 rfa1 0.038 1 1
Plasmodium falciparum replication protein A1, large subunit 0.0182 0.4234 0.5
Toxoplasma gondii replication factor-a protein 1 (rpa1) subfamily protein 0.0182 0.4234 1
Echinococcus granulosus replication protein A 70 kDa DNA binding 0.038 1 1
Entamoeba histolytica replication factor A protein 1, putative 0.0163 0.3688 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3127 0.3127
Loa Loa (eye worm) BRCA2 repeat family protein 0.0077 0.1163 0.1163
Plasmodium vivax replication protein A1, large subunit, putative 0.0182 0.4234 0.5
Onchocerca volvulus Putative replication factor A 73 kDa subunit 0.034 0.8837 1
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.038 1 1
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.038 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0536 0.0536
Trypanosoma cruzi Replication factor A protein 1 0.0182 0.4234 0.5
Giardia lamblia Hypothetical protein 0.0056 0.0546 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.0119 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) 23.0999 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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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