Detailed information for compound 36806

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.579 | Formula: C22H41N3O4
  • H donors: 4 H acceptors: 4 LogP: 4.09 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@H]([C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)NC)CC(C)C)C1CCC(CC1)C
  • InChi: 1S/C22H41N3O4/c1-13(2)12-16(19(26)24-18(21(28)23-7)22(4,5)6)17(20(27)25-29)15-10-8-14(3)9-11-15/h13-18,29H,8-12H2,1-7H3,(H,23,28)(H,24,26)(H,25,27)/t14?,15?,16-,17+,18-/m1/s1
  • InChiKey: PWLHPFHFBANNHA-KWXGJIJISA-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 granulosus adenosylhomocysteinase 0.0809 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.0809 1 0.5
Loa Loa (eye worm) G-protein coupled receptor 0.0024 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Onchocerca volvulus 0.0024 0.0004 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0809 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.016 0.174 0.1737
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Echinococcus multilocularis transient receptor potential cation channel 0.0164 0.1785 0.1782
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0809 1 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0687 0.0687
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0809 1 1
Onchocerca volvulus 0.0024 0.0004 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Schistosoma mansoni adenosylhomocysteinase 0.05 0.6073 0.6071
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0809 1 1
Echinococcus multilocularis voltage dependent calcium channel 0.0078 0.0687 0.0683
Onchocerca volvulus 0.0024 0.0004 0.5
Loa Loa (eye worm) melatonin receptor type 1A 0.0024 0.0004 0.0004
Onchocerca volvulus 0.0024 0.0004 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Toxoplasma gondii transporter, cation channel family protein 0.0027 0.0042 0.0042
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0024 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.0809 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Onchocerca volvulus 0.0024 0.0004 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0027 0.0042 0.0042
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Echinococcus multilocularis voltage dependent calcium channel 0.0078 0.0687 0.0683
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.0809 1 0.5
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0078 0.0687 0.0683
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0078 0.0687 0.0683
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.0809 1 1
Leishmania major S-adenosylhomocysteine hydrolase 0.0809 1 0.5
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0078 0.0687 0.0683
Echinococcus granulosus transient receptor potential cation channel 0.0164 0.1782 0.1779
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Echinococcus granulosus ankyrin repeat protein 0.016 0.174 0.1737
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0024 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Onchocerca volvulus 0.0024 0.0004 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0078 0.0687 0.0683
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.0809 1 0.5
Echinococcus multilocularis adenosylhomocysteinase 0.0809 1 1
Onchocerca volvulus 0.0024 0.0004 0.5
Onchocerca volvulus 0.0024 0.0004 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0024 0.0004 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0078 0.0687 0.0683
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Schistosoma mansoni adenosylhomocysteinase 0.05 0.6073 0.6071
Loa Loa (eye worm) adenosylhomocysteinase 0.0809 1 1
Toxoplasma gondii adenosylhomocysteinase, putative 0.0809 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0078 0.0687 0.0683
Loa Loa (eye worm) voltage-dependent calcium channel 0.0027 0.0042 0.0042
Entamoeba histolytica adenosylhomocysteinase, putative 0.0809 1 0.5
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.0809 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Onchocerca volvulus 0.0024 0.0004 0.5
Echinococcus granulosus voltage dependent calcium channel 0.0027 0.0042 0.0038
Onchocerca volvulus 0.0024 0.0004 0.5
Onchocerca volvulus 0.0024 0.0004 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Onchocerca volvulus 0.0024 0.0004 0.5
Echinococcus multilocularis ankyrin repeat protein 0.016 0.174 0.1737
Schistosoma mansoni voltage-gated cation channel 0.0078 0.0687 0.0683
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Onchocerca volvulus 0.0024 0.0004 0.5
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0024 0.0004 0.0004
Onchocerca volvulus 0.0024 0.0004 0.5
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0078 0.0687 0.0683
Schistosoma mansoni adenosylhomocysteinase 0.0809 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0024 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Onchocerca volvulus 0.0024 0.0004 0.5
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0078 0.0687 0.0683
Loa Loa (eye worm) neuropeptide F receptor 0.0024 0.0004 0.0004
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0078 0.0687 0.0683
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Loa Loa (eye worm) G-protein coupled receptor 0.0024 0.0004 0.0004
Loa Loa (eye worm) TYRA-2 protein 0.0024 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Schistosoma mansoni adenosylhomocysteinase 0.05 0.6073 0.6071
Onchocerca volvulus 0.0024 0.0004 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Plasmodium falciparum adenosylhomocysteinase 0.0809 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Loa Loa (eye worm) neuropeptide F receptor 0.0024 0.0004 0.0004
Echinococcus granulosus voltage dependent calcium channel 0.0078 0.0687 0.0683
Onchocerca volvulus 0.0024 0.0004 0.5
Schistosoma mansoni adenosylhomocysteinase 0.05 0.6073 0.6071
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0024 0.0004 0.0004
Onchocerca volvulus Neuropeptide F receptor homolog 0.0024 0.0004 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0078 0.0687 0.0683
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004
Loa Loa (eye worm) calcium channel 0.0078 0.0687 0.0687
Loa Loa (eye worm) hypothetical protein 0.0024 0.0004 0.0004

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 4 Inhibition of matrix metalloproteinase-1(HFC) ChEMBL. 9871766
Activity (binding) = 7 Inhibition of matrix metalloproteinase-7(Matrilysin) ChEMBL. 9871766
Activity (binding) = 9 Inhibition of matrix metalloproteinase-2(Gel.A) ChEMBL. 9871766
Activity (binding) = 40 Inhibition of matrix metalloproteinase-3(Strom-1) ChEMBL. 9871766
Activity (binding) = 1500 TNF-alpha convertase activity following phorbol 12-myristate 13-acetate (PMA) stimulation of U937 cells ChEMBL. 9871766
Activity (binding) = 4 Inhibition of matrix metalloproteinase-1(HFC) ChEMBL. 9871766
Activity (binding) = 7 Inhibition of matrix metalloproteinase-7(Matrilysin) ChEMBL. 9871766
Activity (binding) = 9 Inhibition of matrix metalloproteinase-2(Gel.A) ChEMBL. 9871766
Activity (binding) = 40 Inhibition of matrix metalloproteinase-3(Strom-1) ChEMBL. 9871766
Activity (binding) = 1500 TNF-alpha convertase activity following phorbol 12-myristate 13-acetate (PMA) stimulation of U937 cells ChEMBL. 9871766

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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