Detailed information for compound 1702068

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.623 | Formula: C26H42N2O4
  • H donors: 0 H acceptors: 3 LogP: 4.54 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCN1C(=O)[C@H](CC(=O)N2CCCC2)C[C@@]2(C1=CCCC2)C(=O)OCC
  • InChi: 1S/C26H42N2O4/c1-3-5-6-7-8-11-18-28-22-14-9-10-15-26(22,25(31)32-4-2)20-21(24(28)30)19-23(29)27-16-12-13-17-27/h14,21H,3-13,15-20H2,1-2H3/t21-,26+/m1/s1
  • InChiKey: PMYYCRYBAWFUDD-RLWLMLJZSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0031 0.4393 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0939 0.0453
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.7357 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0012 0.1361 0.108
Schistosoma mansoni cpg binding protein 0.0031 0.4393 0.4331
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Schistosoma mansoni cpg binding protein 0.0033 0.4678 0.4619
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.7357 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0525 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.7357 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.7357 0.7328
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.7357 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0634 0.0531
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.3781 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.3781 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.3781 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.7357 1
Brugia malayi hypothetical protein 0.0018 0.2226 0.2029
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 1
Schistosoma mansoni cpg binding protein 0.0033 0.4678 0.4619
Leishmania major hypothetical protein, conserved 0.0028 0.3781 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.006 0.8867 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.3781 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.7357 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.7357 0.7328
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Brugia malayi hypothetical protein 0.0028 0.3781 0.4445
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0525 1
Echinococcus multilocularis cpg binding protein 0.0033 0.4678 0.6015
Brugia malayi CXXC zinc finger family protein 0.0031 0.4393 0.5396
Trichomonas vaginalis helicase, putative 0.0007 0.0525 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0012 0.1361 0.108
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.4393 0.5381
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.7357 0.7328
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 1
Echinococcus granulosus cpg binding protein 0.0033 0.4678 0.6015
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0939 0.0453
Schistosoma mansoni hypothetical protein 0.0012 0.1361 0.1265
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.3781 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.3781 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.3781 0.4428

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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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