Detailed information for compound 259151

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 453.491 | Formula: C23H27N5O5
  • H donors: 1 H acceptors: 3 LogP: 1 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1C=CC=C(C1)C(=O)OC[C@@H]1CC[C@@H](O1)n1ccc(nc1=O)NC(=O)C1=CN(CC=C1)C
  • InChi: 1S/C23H27N5O5/c1-26-10-3-5-16(13-26)21(29)24-19-9-12-28(23(31)25-19)20-8-7-18(33-20)15-32-22(30)17-6-4-11-27(2)14-17/h3-6,9,11-13,18,20H,7-8,10,14-15H2,1-2H3,(H,24,25,29,31)/t18-,20+/m0/s1
  • InChiKey: HRZHOGRMGHEZHQ-AZUAARDMSA-N  

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
Echinococcus multilocularis histone deacetylase 6 0.031 0.4526 0.2976
Trypanosoma cruzi histone deacetylase, putative 0.031 0.4526 0.5436
Trichomonas vaginalis histone deacetylase, putative 0.0394 0.6473 0.5
Plasmodium vivax histone deacetylase 1, putative 0.0394 0.6473 1
Echinococcus granulosus histone deacetylase 6 0.031 0.4526 0.2976
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0259 0.3364 0.1485
Brugia malayi histone deacetylase 1 (HD1) 0.0394 0.6473 0.5474
Echinococcus multilocularis histone deacetylase 6 0.031 0.4526 0.2976
Trypanosoma cruzi histone deacetylase, putative 0.031 0.4526 0.5436
Schistosoma mansoni histone deacetylase 0.0394 0.6473 0.5818
Giardia lamblia Histone deacetylase 0.0394 0.6473 0.5
Brugia malayi Histone deacetylase family protein 0.031 0.4526 0.2976
Echinococcus multilocularis histone deacetylase 6 0.0323 0.4822 0.3356
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0259 0.3364 0.1485
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0394 0.6473 0.5
Brugia malayi Histone deacetylase 1 0.0394 0.6473 0.5474
Loa Loa (eye worm) hypothetical protein 0.0209 0.2207 0.2207
Schistosoma mansoni histone deacetylase hda2 0.0323 0.4822 0.3862
Echinococcus granulosus indoleamine 23 dioxygenase 2 0.0547 1 1
Entamoeba histolytica histone deacetylase, putative 0.0394 0.6473 0.5
Leishmania major histone deacetylase, putative 0.0394 0.6473 1
Echinococcus granulosus histone deacetylase 1 0.0394 0.6473 0.5474
Schistosoma mansoni lipoxygenase 0.0259 0.3364 0.2133
Trypanosoma cruzi histone deacetylase, putative 0.031 0.4526 0.5436
Schistosoma mansoni hypothetical protein 0.0547 1 1
Echinococcus multilocularis histone deacetylase 3 0.0394 0.6473 0.5474
Brugia malayi Histone deacetylase family protein 0.031 0.4526 0.2976
Loa Loa (eye worm) hypothetical protein 0.0394 0.6473 0.6473
Echinococcus multilocularis histone deacetylase 0.031 0.4526 0.2976
Trypanosoma cruzi histone deacetylase 1, putative 0.0394 0.6473 1
Schistosoma mansoni histone deacetylase hda2 0.0209 0.2207 0.0761
Onchocerca volvulus Histone deacetylase 10 homolog 0.0209 0.2207 0.5
Toxoplasma gondii histone deacetylase HDAC2 0.0394 0.6473 1
Toxoplasma gondii histone deacetylase HDAC1 0.031 0.4526 0.5436
Brugia malayi histone deacetylase 3 (HD3) 0.0394 0.6473 0.5474
Loa Loa (eye worm) histone deacetylase 7A 0.031 0.4526 0.4526
Loa Loa (eye worm) histone deacetylase 1 0.0394 0.6473 0.6473
Loa Loa (eye worm) histone deacetylase 11 0.0209 0.2207 0.2207
Echinococcus multilocularis histone deacetylase 1 0.0394 0.6473 0.5474
Trichomonas vaginalis histone deacetylase, putative 0.0394 0.6473 0.5
Trypanosoma brucei histone deacetylase 3 0.031 0.4526 0.5436
Trypanosoma brucei histone deacetylase 4 0.031 0.4526 0.5436
Echinococcus granulosus histone deacetylase 6 0.031 0.4526 0.2976
Trichomonas vaginalis histone deacetylase, putative 0.0394 0.6473 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0394 0.6473 0.5
Echinococcus granulosus histone deacetylase 6 0.0323 0.4822 0.3356
Leishmania major histone deacetylase, putative 0.0394 0.6473 1
Echinococcus granulosus histone deacetylase 7 0.031 0.4526 0.2976
Schistosoma mansoni histone deacetylase 0.0394 0.6473 0.5818
Echinococcus multilocularis histone deacetylase 7 0.031 0.4526 0.2976
Plasmodium falciparum histone deacetylase 1 0.0394 0.6473 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0394 0.6473 0.5
Loa Loa (eye worm) indoleamine 2,3-dioxygenase 0.0547 1 1
Loa Loa (eye worm) histone deacetylase 0.031 0.4526 0.4526
Plasmodium vivax histone deacetylase 2, putative 0.031 0.4526 0.5436
Echinococcus multilocularis indoleamine 2,3 dioxygenase 2 0.0547 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0394 0.6473 0.5
Schistosoma mansoni hypothetical protein 0.0547 1 1
Plasmodium vivax histone deacetylase, putative 0.031 0.4526 0.5436
Schistosoma mansoni histone deacetylase 1 2 3 0.0209 0.2207 0.0761
Schistosoma mansoni histone deacetylase 4 5 0.031 0.4526 0.351
Toxoplasma gondii histone deacetylase HDAC3 0.0394 0.6473 1
Loa Loa (eye worm) histone deacetylase 3 0.0394 0.6473 0.6473
Trichomonas vaginalis histone deacetylase, putative 0.0394 0.6473 0.5
Echinococcus granulosus histone deacetylase 3 0.0394 0.6473 0.5474
Echinococcus granulosus histone deacetylase 0.031 0.4526 0.2976
Schistosoma mansoni histone deacetylase 4 5 0.031 0.4526 0.351
Trypanosoma brucei histone deacetylase 1 0.0394 0.6473 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0394 0.6473 1
Trypanosoma brucei histone deacetylase, putative 0.031 0.4526 0.5436
Trichomonas vaginalis histone deacetylase, putative 0.0394 0.6473 0.5

Activities

Activity type Activity value Assay description Source Reference
Concentration (ADMET) = 262 nM min ml-1 Time dependent concentration level in brain following 23 mg/kg intravenous administration to rats ChEMBL. 8388473
Concentration (ADMET) = 2139 nM min ml-1 Time dependent concentration level in plasma following 23 mg/kg intravenous administration to rats ChEMBL. 8388473
T1/2 (ADMET) = 26.5 min Half life of DCC in plasma ChEMBL. 8388473

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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