Detailed information for compound 1277995

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 520.617 | Formula: C30H36N2O6
  • H donors: 1 H acceptors: 3 LogP: 4.4 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1C(=C(C(N1CCCN1CCOCC1)c1ccc(cc1)C(C)(C)C)C(=O)c1ccc2c(c1)OCCO2)O
  • InChi: 1S/C30H36N2O6/c1-30(2,3)22-8-5-20(6-9-22)26-25(27(33)21-7-10-23-24(19-21)38-18-17-37-23)28(34)29(35)32(26)12-4-11-31-13-15-36-16-14-31/h5-10,19,26,34H,4,11-18H2,1-3H3
  • InChiKey: ZYUZKSIROYUDOT-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 lysine (K)-specific methyltransferase 2A 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
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, 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
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 japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
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
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
Echinococcus granulosus guanine nucleotide binding protein Gs 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
Schistosoma mansoni serine/threonine protein kinase 0.1339 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0386 0.035
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0032 1
Plasmodium falciparum zinc finger protein, putative 0.0004 0.0003 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0386 0.0383
Echinococcus multilocularis cpg binding protein 0.0037 0.0247 0.0211
Schistosoma mansoni cpg binding protein 0.0035 0.0232 0.0229
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0032 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0053 0.0016
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0032 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.001 0.0007
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0386 0.035
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0032 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0032 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0032 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0386 0.0383
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0032 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0037 0.0034
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0386 0.0383
Trichomonas vaginalis conserved hypothetical protein 0.0004 0.0004 0.1363
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0032 1
Trichomonas vaginalis helicase, putative 0.0008 0.0032 1
Entamoeba histolytica hypothetical protein 0.0004 0.0003 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0032 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.0232 0.0181
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0032 1
Echinococcus granulosus cpg binding protein 0.0037 0.0247 0.0211
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0032 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0032 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0232 0.018
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0032 1
Trypanosoma brucei ISWI complex protein 0.0004 0 0.5
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.1339 1 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0053 0.0016
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0032 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0032 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0032 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0386 0.0336
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0524 0.0521
Trichomonas vaginalis hypothetical protein 0.0004 0.0004 0.1363
Trypanosoma cruzi ISWI complex protein 0.0004 0 0.5
Onchocerca volvulus 0.0035 0.0232 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0032 1
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.1339 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0386 0.035
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0386 0.0335
Schistosoma mansoni cpg binding protein 0.0037 0.0247 0.0244
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0386 0.035
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0465 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0004 0.0004 0.1363
Schistosoma mansoni cpg binding protein 0.0037 0.0247 0.0244
Echinococcus granulosus MAP kinase activated protein kinase 2 0.1339 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.7783 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) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 11.6891 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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