Detailed information for compound 663481

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 493.552 | Formula: C27H31N3O6
  • H donors: 1 H acceptors: 5 LogP: 4.57 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCOc1ccc(cc1C)C(=O)C1=C(O)C(=O)N(C1c1cccc(c1)[N+](=O)[O-])CCN(CC)CC
  • InChi: 1S/C27H31N3O6/c1-5-15-36-22-12-11-20(16-18(22)4)25(31)23-24(19-9-8-10-21(17-19)30(34)35)29(27(33)26(23)32)14-13-28(6-2)7-3/h5,8-12,16-17,24,32H,1,6-7,13-15H2,2-4H3
  • InChiKey: GUWBIRFVMMTVQW-UHFFFAOYSA-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
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0155 1 1
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0103 0.6087 0.6292
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0063 0.3071 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.2053 0.2122
Echinococcus granulosus histone acetyltransferase KAT2B 0.0151 0.9674 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0046 0.1803 0.3874
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0103 0.6087 0.6292
Loa Loa (eye worm) calcium channel 0.0103 0.6087 0.6087
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0063 0.3071 0.5
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0103 0.6087 0.5312
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0084 0.4653 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0126 0.7837 0.7408
Brugia malayi hypothetical protein 0.0071 0.3675 0.239
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0084 0.4653 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.2053 0.0478
Brugia malayi Probable ClpP-like protease 0.0084 0.4653 0.3567
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0055 0.2495 0.5
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0046 0.1803 0.3874
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0084 0.4653 0.5
Schistosoma mansoni lipoxygenase 0.0088 0.4994 0.3976
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0084 0.4653 1
Loa Loa (eye worm) acetyltransferase 0.0155 1 1
Echinococcus multilocularis amyloid beta A4 protein 0.0074 0.3891 0.268
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0044 0.1654 0.171
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0103 0.6087 0.5292
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0046 0.1803 0.5
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0084 0.4653 1
Echinococcus multilocularis apoptotic protease activating factor 1 0.0044 0.1689 0.0042
Brugia malayi Cell death protein 3 precursor 0.0063 0.3106 0.1706
Echinococcus granulosus voltage dependent calcium channel 0.0103 0.6087 0.6292
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0084 0.4653 0.5
Entamoeba histolytica acetyltransferase, GNAT family 0.0042 0.1518 0.5
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0103 0.6087 0.5312
Onchocerca volvulus Cell death protein 3 homolog 0.0063 0.3106 1
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0103 0.6087 0.5312
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0126 0.7837 0.8101
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0084 0.4653 0.3594
Echinococcus multilocularis caspase 2 0.0063 0.3106 0.174
Plasmodium falciparum histone acetyltransferase GCN5 0.0042 0.1518 0.2366
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0084 0.4653 0.5
Loa Loa (eye worm) hypothetical protein 0.0063 0.3106 0.3106
Echinococcus granulosus histone acetyltransferase KAT2B 0.0046 0.1803 0.1863
Echinococcus granulosus caspase 2 0.0063 0.3106 0.3211
Schistosoma mansoni lipoxygenase 0.0126 0.7837 0.7397
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.2053 0.2122
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0103 0.6087 0.5292
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.2053 0.0478
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.2053 0.0438
Echinococcus granulosus amyloid beta A4 protein 0.0074 0.3891 0.4022
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0055 0.2495 0.4744
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.2053 0.0438
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.2053 0.0438
Brugia malayi abnormal cell lineage protein 10 (Protein lin-10), putative 0.0066 0.331 0.1951
Echinococcus multilocularis voltage dependent calcium channel 0.0103 0.6087 0.5312
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0103 0.6087 0.6292
Echinococcus multilocularis voltage dependent calcium channel 0.0103 0.6087 0.5312
Loa Loa (eye worm) hypothetical protein 0.0071 0.3675 0.3675
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0055 0.2495 0.5
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0155 1 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0084 0.4653 1
Schistosoma mansoni caspase-7 (C14 family) 0.0063 0.3106 0.1706
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.2053 0.2053
Schistosoma mansoni peptidase Clp (S14 family) 0.0084 0.4653 0.3567
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0084 0.4653 0.481
Loa Loa (eye worm) hypothetical protein 0.0103 0.6087 0.6087
Schistosoma mansoni amyloid beta A4 protein related 0.0074 0.3891 0.265
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0103 0.6087 0.5312
Loa Loa (eye worm) hypothetical protein 0.0044 0.1689 0.1689
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0084 0.4653 1
Toxoplasma gondii hypothetical protein 0.0029 0.0546 0.1174
Loa Loa (eye worm) X11 protein 0.0074 0.3891 0.3891
Trichomonas vaginalis bromodomain-containing protein, putative 0.0046 0.1803 0.5
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0046 0.1803 0.3059
Echinococcus multilocularis peptidase Clp (S14 family) 0.0055 0.2495 0.1007
Echinococcus granulosus apoptotic protease activating factor 1 0.0044 0.1689 0.1745
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0084 0.4653 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.2053 0.0438
Loa Loa (eye worm) hypothetical protein 0.0084 0.4653 0.4653
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0103 0.6087 0.5292
Giardia lamblia Histone acetyltransferase GCN5 0.0042 0.1518 0.5
Schistosoma mansoni voltage-gated cation channel 0.0103 0.6087 0.5292
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0084 0.4653 1
Echinococcus granulosus peptidase Clp S14 family 0.0055 0.2495 0.2579

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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