Detailed information for compound 1700643

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 474.591 | Formula: C29H34N2O4
  • H donors: 1 H acceptors: 3 LogP: 3.73 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@]12C[C@@H](CC(=O)NCc3ccccc3)C(=O)N(C2=CCC(C1)(C)C)Cc1ccccc1
  • InChi: 1S/C29H34N2O4/c1-28(2)15-14-24-29(20-28,27(34)35-3)17-23(16-25(32)30-18-21-10-6-4-7-11-21)26(33)31(24)19-22-12-8-5-9-13-22/h4-14,23H,15-20H2,1-3H3,(H,30,32)/t23-,29-/m1/s1
  • InChiKey: ZKTVMDOHWSDLGQ-RNWIMVQKSA-N  

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 sirtuin 5 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni chromatin regulatory protein sir2 Get druggable targets OG5_127825 All targets in OG5_127825
Leishmania major NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe Get druggable targets OG5_127825 All targets in OG5_127825
Mycobacterium leprae Probable NAD-dependent deacetylase NpdA (Regulatory protein SIR2 homolog) Get druggable targets OG5_127825 All targets in OG5_127825
Trypanosoma cruzi Silent information regulator 2 related protein 3 Get druggable targets OG5_127825 All targets in OG5_127825
Trypanosoma congolense Silent information regulator 2 related protein 3 Get druggable targets OG5_127825 All targets in OG5_127825
Giardia lamblia Transcriptional regulator, Sir2 family Get druggable targets OG5_127825 All targets in OG5_127825
Trichomonas vaginalis chromatin regulatory protein sir2, putative Get druggable targets OG5_127825 All targets in OG5_127825
Neospora caninum NAD-dependent deacetylase, putative Get druggable targets OG5_127825 All targets in OG5_127825
Trichomonas vaginalis chromatin regulatory protein sir2, putative Get druggable targets OG5_127825 All targets in OG5_127825
Entamoeba histolytica Sir2 family transcriptional regulator, putative Get druggable targets OG5_127825 All targets in OG5_127825
Trichomonas vaginalis chromatin regulatory protein sir2, putative Get druggable targets OG5_127825 All targets in OG5_127825
Leishmania donovani Silent information regulator 2 related protein 3 Get druggable targets OG5_127825 All targets in OG5_127825
Trypanosoma cruzi Silent information regulator 2 related protein 3 Get druggable targets OG5_127825 All targets in OG5_127825
Leishmania mexicana NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe Get druggable targets OG5_127825 All targets in OG5_127825
Plasmodium berghei transcriptional regulatory protein sir2a Get druggable targets OG5_127825 All targets in OG5_127825
Plasmodium falciparum transcriptional regulatory protein sir2a Get druggable targets OG5_127825 All targets in OG5_127825
Leishmania braziliensis NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe Get druggable targets OG5_127825 All targets in OG5_127825
Plasmodium vivax NAD-dependent deacetylase, putative Get druggable targets OG5_127825 All targets in OG5_127825
Trypanosoma brucei gambiense NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe Get druggable targets OG5_127825 All targets in OG5_127825
Leishmania infantum NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe Get druggable targets OG5_127825 All targets in OG5_127825
Plasmodium knowlesi transcriptional regulatory protein sir2 homologue, putative Get druggable targets OG5_127825 All targets in OG5_127825
Trypanosoma brucei Silent information regulator 2 related protein 3 Get druggable targets OG5_127825 All targets in OG5_127825
Plasmodium yoelii transcriptional regulatory protein, Sir2 family Get druggable targets OG5_127825 All targets in OG5_127825
Candida albicans similar to archaebacterial Sir2 family protein Get druggable targets OG5_127825 All targets in OG5_127825
Candida albicans similar to archaebacterial Sir2 family protein Get druggable targets OG5_127825 All targets in OG5_127825
Mycobacterium ulcerans NAD-dependent deacetylase Get druggable targets OG5_127825 All targets in OG5_127825
Toxoplasma gondii histone deacetylase SIR2 Get druggable targets OG5_127825 All targets in OG5_127825
Schistosoma japonicum ko:K01463 sirtuin 5 (silent mating type information regulation 2 homolog) 5 [EC:3.5.1.-], putative Get druggable targets OG5_127825 All targets in OG5_127825
Mycobacterium tuberculosis Transcriptional regulatory protein Get druggable targets OG5_127825 All targets in OG5_127825

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Trypanosoma brucei SIR2-like protein 4, putative sirtuin 5 292 aa 272 aa 29.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Giardia lamblia Transcriptional regulator, Sir2 family 0.0062 0.5817 0.5
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0062 0.5817 0.5
Brugia malayi TAR-binding protein 0.0076 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0062 0.5817 0.5
Loa Loa (eye worm) RNA binding protein 0.0076 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 1 1
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0062 0.5817 0.5
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0062 0.5817 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0062 0.5817 0.5
Toxoplasma gondii histone deacetylase SIR2 0.0062 0.5817 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Mycobacterium leprae Probable NAD-dependent deacetylase NpdA (Regulatory protein SIR2 homolog) 0.0042 0 0.5
Echinococcus granulosus tar DNA binding protein 0.0076 1 0.5
Trypanosoma brucei Silent information regulator 2 related protein 3 0.0062 0.5817 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 1 1
Echinococcus multilocularis tar DNA binding protein 0.0076 1 0.5
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0062 0.5817 0.5
Leishmania major NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe 0.0062 0.5817 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0062 0.5817 0.5
Plasmodium vivax NAD-dependent deacetylase, putative 0.0062 0.5817 0.5
Mycobacterium ulcerans NAD-dependent deacetylase 0.0062 0.5817 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 1 1
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0062 0.5817 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) 19.14 uM PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 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) 28.1838 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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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