Detailed information for compound 1463295

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 324.458 | Formula: C18H32N2O3
  • H donors: 4 H acceptors: 2 LogP: 0.96 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCC(CN[C@@H]1C[C@H](N)[C@]2([C@@H]([C@H]1O)O)CCC=CCO2)(C)C
  • InChi: 1S/C18H32N2O3/c1-4-8-17(2,3)12-20-13-11-14(19)18(16(22)15(13)21)9-6-5-7-10-23-18/h4-5,7,13-16,20-22H,1,6,8-12,19H2,2-3H3/t13-,14+,15+,16-,18+/m1/s1
  • InChiKey: DMJPZNSQIMFJNQ-JFBPSJKJSA-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
Brugia malayi MH2 domain containing protein 0.0009 0.0142 0.0012
Loa Loa (eye worm) hypothetical protein 0.0039 0.1793 0.1685
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0131 0.0137
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.6511 0.6465
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0039 0.1793 0.1742
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.3153 0.3062
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0008 0.0131 0.0137
Echinococcus multilocularis ubiquitin specific protease 41 0.0039 0.1793 0.1742
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0131 0.0137
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0008 0.0131 0.0137
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0142 0.0012
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0008 0.0131 0.0137
Echinococcus multilocularis Smad4 0.0009 0.0142 0.0012
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.1793 1
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0131 0.0137
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0131 0.0137
Schistosoma mansoni smad1 5 8 and 0.0009 0.0142 0.0012
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0039 0.1793 0.1685
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0039 0.1793 1
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0008 0.0131 0.0137
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.3153 0.3062
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.1793 0.1742
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.3153 0.3303
Schistosoma mansoni Smad4 0.0009 0.0142 0.0012
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0039 0.1793 0.1766
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0189 1 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0142 0.0012
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.6511 0.6465
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0008 0.0131 0.0137
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.3153 0.3166
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.3153 0.321
Loa Loa (eye worm) Smad1 0.0009 0.0142 0.0012
Onchocerca volvulus 0.0008 0.0131 0.5
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.0142 0.0012
Echinococcus granulosus Smad4 0.0009 0.0142 0.0012
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0039 0.1793 0.1742
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.0142 0.0012
Onchocerca volvulus 0.0008 0.0131 0.5
Brugia malayi MH2 domain containing protein 0.0125 0.6511 0.6465
Plasmodium vivax acetyl-CoA synthetase, putative 0.0008 0.0131 0.5
Trypanosoma cruzi fatty acid transporter protein-like, putative 0.0183 0.9676 1
Schistosoma mansoni smad1 5 8 and 0.0009 0.0142 0.0012
Onchocerca volvulus 0.0008 0.0131 0.5
Schistosoma mansoni smad1 5 8 and 0.0009 0.0142 0.0012
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0008 0.0131 0.0137
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0039 0.1793 0.1742
Brugia malayi MH2 domain containing protein 0.0009 0.0142 0.0012
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.3153 0.3166
Brugia malayi MH1 domain containing protein 0.0009 0.0142 0.0012
Echinococcus multilocularis long chain fatty acid transport protein 4 0.0183 0.9676 1
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0039 0.1793 0.1742
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0008 0.0131 0.0137
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.3153 0.3166
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0039 0.1793 0.5
Mycobacterium leprae possible long-chain acyl-CoA synthase 0.0181 0.9546 1
Brugia malayi Smad1 0.0009 0.0142 0.0012
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0131 0.0137
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.3153 0.3062
Onchocerca volvulus 0.0008 0.0131 0.5
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.1793 1
Echinococcus granulosus ubiquitin specific protease 41 0.0039 0.1793 0.1742
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0039 0.1793 0.1742
Trypanosoma cruzi fatty acid transporter protein-like, putative 0.0183 0.9676 1
Echinococcus multilocularis smad 0.0009 0.0142 0.0012
Plasmodium falciparum acetyl-CoA synthetase, putative 0.0008 0.0131 0.5
Echinococcus granulosus smad 0.0009 0.0142 0.0012
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0008 0.0131 0.0137
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0039 0.1793 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.0142 0.0012
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.1793 0.1742
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0039 0.1793 0.1742
Schistosoma mansoni FFA transport protein 0.0183 0.9676 1
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0009 0.0142 0.0012
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.3153 0.3166
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0039 0.1793 1
Leishmania major fatty acid transporter protein-like protein 0.0181 0.9546 1
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.3153 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0142 0.0012
Onchocerca volvulus 0.0008 0.0131 0.5
Mycobacterium ulcerans long-chain-acyl-CoA synthetase 0.0189 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD6 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0181 0.9546 1
Schistosoma mansoni smad 0.0009 0.0142 0.0012
Brugia malayi MH1 domain containing protein 0.0009 0.0142 0.0012
Echinococcus granulosus long chain fatty acid transport protein 4 0.0183 0.9676 1

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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