Detailed information for compound 1099912

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.445 | Formula: C20H27N3O5
  • H donors: 4 H acceptors: 4 LogP: 3.08 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)CCc1c[nH]c2c1cccc2)CC(C)C
  • InChi: 1S/C20H27N3O5/c1-12(2)10-17(19(26)28-3)23-20(27)22-16(18(24)25)9-8-13-11-21-15-7-5-4-6-14(13)15/h4-7,11-12,16-17,21H,8-10H2,1-3H3,(H,24,25)(H2,22,23,27)/t16-,17-/m0/s1
  • InChiKey: DYCBJYJYSYEDMD-IRXDYDNUSA-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
Entamoeba histolytica recQ family helicase, putative 0.0013 0.0536 0.2195
Echinococcus multilocularis tar DNA binding protein 0.0069 0.4439 0.4246
Echinococcus granulosus tar DNA binding protein 0.0069 0.4439 0.4377
Echinococcus granulosus bloom syndrome protein 0.0024 0.1307 0.1036
Treponema pallidum ATP-dependent DNA helicase 0.0005 0.00000000028166 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.3211 0.2976
Schistosoma mansoni hypothetical protein 0.0035 0.2085 0.2085
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0044 0.2695 1
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0536 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.3211 0.2976
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0778 0.0473
Loa Loa (eye worm) hypothetical protein 0.0016 0.0778 0.0778
Loa Loa (eye worm) RNA binding protein 0.0069 0.4439 0.4439
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0778 0.0458
Schistosoma mansoni tar DNA-binding protein 0.0069 0.4439 0.4439
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0021 0.1106 0.3659
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0778 0.0473
Schistosoma mansoni DNA helicase recq1 0.001 0.0335 0.0335
Echinococcus granulosus histone acetyltransferase KAT2B 0.0044 0.2695 0.2517
Loa Loa (eye worm) acetyltransferase 0.015 1 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0044 0.2695 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.3211 0.3211
Schistosoma mansoni tar DNA-binding protein 0.0069 0.4439 0.4439
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.2085 0.1811
Brugia malayi Bloom's syndrome protein homolog 0.0024 0.1307 0.1005
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0335 0.1243
Echinococcus granulosus GPCR family 2 0.0016 0.0778 0.0473
Schistosoma mansoni blooms syndrome DNA helicase 0.0019 0.0958 0.0958
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.2441 1
Brugia malayi TAR-binding protein 0.0069 0.4439 0.4246
Schistosoma mansoni DNA helicase recq5 0.001 0.0335 0.0335
Schistosoma mansoni hypothetical protein 0.0016 0.0778 0.0778
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0778 0.0458
Loa Loa (eye worm) TAR-binding protein 0.0069 0.4439 0.4439
Schistosoma mansoni hypothetical protein 0.0016 0.0778 0.0778
Trichomonas vaginalis DNA helicase recq, putative 0.0024 0.1307 0.357
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.3211 0.3211
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0335 0.0335
Schistosoma mansoni tar DNA-binding protein 0.0069 0.4439 0.4439
Schistosoma mansoni hypothetical protein 0.0016 0.0778 0.0778
Trichomonas vaginalis DNA helicase recq1, putative 0.0024 0.1307 0.357
Echinococcus granulosus histone acetyltransferase KAT2B 0.0146 0.971 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0044 0.2695 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0778 0.0778
Echinococcus multilocularis GPCR, family 2 0.0016 0.0778 0.0458
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.4439 0.4439
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0778 0.0458
Schistosoma mansoni hypothetical protein 0.0016 0.0778 0.0778
Loa Loa (eye worm) RecQ helicase 0.0024 0.1307 0.1307
Loa Loa (eye worm) hypothetical protein 0.0121 0.7981 0.7981
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0536 0.5
Echinococcus multilocularis bloom syndrome protein 0.0024 0.1307 0.1005
Loa Loa (eye worm) hypothetical protein 0.0035 0.2085 0.2085
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0044 0.2695 1
Schistosoma mansoni tar DNA-binding protein 0.0069 0.4439 0.4439
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.015 1 1
Loa Loa (eye worm) ATP-dependent DNA helicase 0.001 0.0335 0.0335
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0335 0.1243
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.4439 0.4246
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0044 0.2695 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0778 0.0458
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0536 0.5
Giardia lamblia Histone acetyltransferase GCN5 0.004 0.2441 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0016 0.0757 0.2811
Schistosoma mansoni tar DNA-binding protein 0.0069 0.4439 0.4439
Brugia malayi RNA binding protein 0.0069 0.4439 0.4246
Entamoeba histolytica acetyltransferase, GNAT family 0.004 0.2441 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 1 mM Inhibition of glutamate carboxypeptidase 2 in human LNCaP cells by fluorescence based NAALADase assay ChEMBL. 19897367

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

1 literature reference was collected for this gene.

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