Detailed information for compound 1500768

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 292.33 | Formula: C15H20N2O4
  • H donors: 1 H acceptors: 2 LogP: 1 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)NC(=O)CN(C(=O)C1CCCO1)C
  • InChi: 1S/C15H20N2O4/c1-17(15(19)13-4-3-9-21-13)10-14(18)16-11-5-7-12(20-2)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3,(H,16,18)
  • InChiKey: GDKDVIAOKKREEQ-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 geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus multilocularis guanine nucleotide binding protein G(s) 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
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 multilocularis guanine nucleotide binding protein G(s) subunit 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
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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
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 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0551 0.5073 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0551 0.5073 1
Echinococcus granulosus geminin 0.0205 0.1529 0.1529
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.1032 1 1
Echinococcus multilocularis geminin 0.0205 0.1529 0.1529
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.017 0.1173 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0551 0.5073 1
Trypanosoma cruzi hypothetical protein, conserved 0.017 0.1173 0.5
Leishmania major hypothetical protein, conserved 0.017 0.1173 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0551 0.5073 1
Schistosoma mansoni hypothetical protein 0.0205 0.1529 0.1529
Loa Loa (eye worm) protein-tyrosine phosphatase 0.1032 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.1529 0.1529
Onchocerca volvulus 0.0551 0.5073 0.5
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0551 0.5073 0.5073
Trypanosoma cruzi hypothetical protein, conserved 0.017 0.1173 0.5
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.9457 0.9457
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0551 0.5073 0.5073
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.1032 1 1
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0551 0.5073 0.5
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.1032 1 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0551 0.5073 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0551 0.5073 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0551 0.5073 1
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0551 0.5073 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0551 0.5073 1
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0381 0.3335 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0046 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) 6.3096 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) 18.3489 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) 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

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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