Detailed information for compound 276842

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.437 | Formula: C18H27N5O6
  • H donors: 4 H acceptors: 6 LogP: -3.44 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1CCCCN1C(=O)[C@H](NC(=O)C(CCC(=O)O)N)Cc1nc[nH]c1
  • InChi: 1S/C18H27N5O6/c1-29-18(28)14-4-2-3-7-23(14)17(27)13(8-11-9-20-10-21-11)22-16(26)12(19)5-6-15(24)25/h9-10,12-14H,2-8,19H2,1H3,(H,20,21)(H,22,26)(H,24,25)/t12?,13-,14?/m0/s1
  • InChiKey: BIGHUYISMHOYPL-MOKVOYLWSA-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
Mycobacterium ulcerans acyl-CoA synthetase 0.0055 0.0065 1
Onchocerca volvulus Ribonuclease H1 homolog 0.058 0.2527 1
Trypanosoma brucei unspecified product 0.0629 0.2757 0.2728
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0055 0.0065 0.5
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0629 0.2757 0.2728
Toxoplasma gondii ribonuclease HI protein 0.058 0.2527 0.5
Schistosoma mansoni phosphoglucomutase 0.058 0.2527 0.2497
Entamoeba histolytica acyl-CoA synthetase, putative 0.0055 0.0065 0.5
Echinococcus granulosus insulin receptor 0.0056 0.0072 0.013
Trypanosoma cruzi ribonuclease H1, putative 0.058 0.2527 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0055 0.0065 0.5
Schistosoma mansoni tyrosine kinase 0.0086 0.0211 0.0172
Brugia malayi AMP-binding enzyme family protein 0.0055 0.0065 0.01
Loa Loa (eye worm) TK/EGFR protein kinase 0.0166 0.0587 1
Brugia malayi AMP-binding enzyme family protein 0.0055 0.0065 0.01
Schistosoma mansoni tyrosine kinase 0.0086 0.0211 0.0172
Schistosoma mansoni tyrosine kinase 0.0056 0.0072 0.0033
Plasmodium vivax acyl-CoA synthetase, putative 0.0041 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0055 0.0065 0.1101
Entamoeba histolytica acyl-CoA synthetase, putative 0.0055 0.0065 0.5
Trypanosoma brucei ingi protein (ORF1) 0.0629 0.2757 0.2728
Echinococcus multilocularis 0.005 0.0043 0.0014
Treponema pallidum ribonuclease H (rnhA) 0.058 0.2527 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0055 0.0065 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0091 0.0237 0.0793
Brugia malayi RNase H family protein 0.058 0.2527 1
Giardia lamblia Ribonuclease H 0.058 0.2527 1
Echinococcus granulosus epidermal growth factor receptor 0.0091 0.0237 0.0793
Brugia malayi RNase H family protein 0.058 0.2527 1
Trypanosoma brucei hypothetical protein, conserved 0.0629 0.2757 0.2728
Mycobacterium ulcerans acyl-CoA synthetase 0.0055 0.0065 1
Trypanosoma brucei ingi protein (ORF1) 0.0629 0.2757 0.2728
Schistosoma mansoni tyrosine kinase 0.0086 0.0211 0.0172
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0056 0.0072 0.013
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0056 0.0072 0.013
Loa Loa (eye worm) hypothetical protein 0.0055 0.0065 0.1101
Brugia malayi Protein kinase domain containing protein 0.0056 0.0072 0.013
Echinococcus granulosus ribonuclease H1 0.058 0.2527 1
Schistosoma mansoni tyrosine kinase 0.0056 0.0072 0.0033
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0055 0.0065 0.074
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.058 0.2527 0.5
Schistosoma mansoni tyrosine kinase 0.0091 0.0237 0.0198
Brugia malayi Furin-like cysteine rich region family protein 0.0166 0.0587 0.2202
Trichomonas vaginalis ribonuclease H1, putative 0.058 0.2527 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0055 0.0065 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.0874 1
Schistosoma mansoni phosphoglucomutase 0.058 0.2527 0.2497
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0055 0.0065 1
Schistosoma mansoni phosphoglucomutase 0.058 0.2527 0.2497
Brugia malayi AMP-binding enzyme family protein 0.0055 0.0065 0.01
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0041 0 0.5
Brugia malayi RNase H family protein 0.058 0.2527 1
Echinococcus granulosus epidermal growth factor receptor 0.0166 0.0587 0.2202
Echinococcus multilocularis epidermal growth factor receptor 0.0166 0.0587 0.2202
Trypanosoma brucei ribonuclease H1 0.058 0.2527 0.2497
Schistosoma mansoni tyrosine kinase 0.0166 0.0587 0.055
Echinococcus multilocularis insulin receptor 0.0056 0.0072 0.013
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0055 0.0065 0.074
Leishmania major ribonuclease H1, putative 0.058 0.2527 1
Echinococcus multilocularis epidermal growth factor receptor 0.0091 0.0237 0.0793
Echinococcus multilocularis ribonuclease H1 0.058 0.2527 1
Onchocerca volvulus 0.0055 0.0065 0.01
Loa Loa (eye worm) TK/INSR protein kinase 0.0056 0.0072 0.1229
Mycobacterium ulcerans hypothetical protein 0.0055 0.0065 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0055 0.0065 0.5
Loa Loa (eye worm) hypothetical protein 0.0055 0.0065 0.1101
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0055 0.0065 1
Trypanosoma cruzi ribonuclease H1, putative 0.058 0.2527 1
Schistosoma mansoni tyrosine kinase 0.0091 0.0237 0.0198
Trypanosoma brucei RNA helicase, putative 0.2173 1 1
Mycobacterium tuberculosis Possible maturase 0.0049 0.004 0.0455
Plasmodium falciparum acyl-CoA synthetase 0.0041 0 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0055 0.0065 1

Activities

Activity type Activity value Assay description Source Reference
CNS activity (functional) = 1 CNS activity was measured by the ability to restore the anticonvulsant effect of methazolamide in reserpine treated rats ChEMBL. 6788956
Hormonal activity (functional) = 0.2 Compound was evaluated in vivo for its ability to stimulate release of [125I]-labeled T3 and T4 after administration of varying doses ChEMBL. 6788956
pKa (ADMET) = 6.18 Acid dissociation constant was measured ChEMBL. 6788956

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

1 literature reference was collected for this gene.

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