Detailed information for compound 443305

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 464.6 | Formula: C27H36N4O3
  • H donors: 2 H acceptors: 2 LogP: 2.28 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1CCN(C(=O)c1ccc(cc1)CN1CCCC(C1)C(=O)N)C1CNCC1
  • InChi: 1S/C27H36N4O3/c1-34-25-7-3-2-5-21(25)13-16-31(24-12-14-29-17-24)27(33)22-10-8-20(9-11-22)18-30-15-4-6-23(19-30)26(28)32/h2-3,5,7-11,23-24,29H,4,6,12-19H2,1H3,(H2,28,32)
  • InChiKey: ISWGUYYQOFWZJA-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens membrane-bound transcription factor peptidase, site 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_129929 All targets in OG5_129929
Schistosoma mansoni site-1 peptidase (S08 family) Get druggable targets OG5_129929 All targets in OG5_129929
Schistosoma japonicum ko:K08653 membrane-bound transcription factor protease, site 1, putative Get druggable targets OG5_129929 All targets in OG5_129929
Brugia malayi Membrane-bound transcription factor site-1 protease precursor Get druggable targets OG5_129929 All targets in OG5_129929
Echinococcus granulosus membrane bound transcription factor site 1 Get druggable targets OG5_129929 All targets in OG5_129929
Echinococcus multilocularis membrane bound transcription factor site 1 Get druggable targets OG5_129929 All targets in OG5_129929
Candida albicans one of two in tandem duplication Get druggable targets OG5_129929 All targets in OG5_129929
Candida albicans second of two in tandem duplication Get druggable targets OG5_129929 All targets in OG5_129929
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129929 All targets in OG5_129929

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
Trichomonas vaginalis malate dehydrogenase, putative 0.0064 0.4089 1
Trypanosoma brucei cytosolic malate dehydrogenase 0.0064 0.4089 1
Trypanosoma cruzi malate dehydrogenase, putative 0.0057 0.2973 0.7271
Trichomonas vaginalis malate dehydrogenase, putative 0.0064 0.4089 1
Leishmania major malate dehydrogenase 0.0057 0.2973 0.7271
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0064 0.4089 0.5
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0038 0 0.5
Schistosoma mansoni site-1 peptidase (S08 family) 0.0102 1 1
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0064 0.4089 0.4089
Plasmodium vivax lactate/malate dehydrogenase, putative 0.0038 0 0.5
Plasmodium falciparum L-lactate dehydrogenase 0.0038 0 0.5
Giardia lamblia Malate dehydrogenase 0.0064 0.4089 0.5
Echinococcus granulosus cytosolic malate dehydrogenase 0.0064 0.4089 0.4089
Echinococcus multilocularis membrane bound transcription factor site 1 0.0102 1 1
Mycobacterium ulcerans malate dehydrogenase 0.0064 0.4089 0.5
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0057 0.2973 0.7271
Trichomonas vaginalis malate dehydrogenase, putative 0.0064 0.4089 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0064 0.4089 1
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0064 0.4089 0.5
Toxoplasma gondii lactate dehydrogenase LDH2 0.0038 0 0.5
Echinococcus granulosus malate dehydrogenase 0.0057 0.2973 0.2973
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0057 0.2973 0.7271
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0064 0.4089 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0064 0.4089 1
Echinococcus multilocularis malate dehydrogenase 0.0057 0.2973 0.2973
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0064 0.4089 1
Toxoplasma gondii malate dehydrogenase MDH 0.0038 0 0.5
Plasmodium vivax lactate dehydrogenase 0.0038 0 0.5
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0064 0.4089 1
Leishmania major cytosolic malate dehydrogenase 0.0064 0.4089 1
Echinococcus granulosus malate dehydrogenase 0.0057 0.2973 0.2973
Trichomonas vaginalis malate dehydrogenase, putative 0.0045 0.1046 0.2557
Loa Loa (eye worm) malate dehydrogenase 0.0057 0.2973 0.2973
Trichomonas vaginalis malate dehydrogenase, putative 0.0064 0.4089 1
Loa Loa (eye worm) malate dehydrogenase 0.0064 0.4089 0.4089
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0064 0.4089 1
Schistosoma mansoni malate dehydrogenase 0.0057 0.2973 0.2973
Plasmodium falciparum lactate dehydrogenase, putative 0.0038 0 0.5
Entamoeba histolytica malate dehydrogenase,cytoplasmic, putative 0.0064 0.4089 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0064 0.4089 1
Leishmania major mitochondrial malate dehydrogenase 0.0057 0.2973 0.7271
Trichomonas vaginalis malate dehydrogenase, putative 0.0064 0.4089 1
Schistosoma mansoni malate dehydrogenase 0.0064 0.4089 0.4089
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0057 0.2973 0.7271
Echinococcus granulosus membrane bound transcription factor site 1 0.0102 1 1
Schistosoma mansoni malate dehydrogenase 0.0064 0.4089 0.4089
Onchocerca volvulus 0.0102 1 0.5
Trypanosoma brucei glycosomal malate dehydrogenase 0.0057 0.2973 0.7271
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0057 0.2973 0.7271
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0064 0.4089 0.4089
Trichomonas vaginalis malate dehydrogenase, putative 0.0064 0.4089 1
Loa Loa (eye worm) hypothetical protein 0.0102 1 1
Leishmania major glycosomal malate dehydrogenase 0.0057 0.2973 0.7271
Trichomonas vaginalis malate dehydrogenase, putative 0.0064 0.4089 1
Plasmodium vivax malate dehydrogenase, putative 0.0038 0 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0064 0.4089 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0064 0.4089 0.4089
Trichomonas vaginalis malate dehydrogenase, putative 0.0064 0.4089 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0064 0.4089 1
Toxoplasma gondii lactate dehydrogenase LDH1 0.0038 0 0.5
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.0057 0.2973 0.2973
Plasmodium falciparum malate dehydrogenase 0.0038 0 0.5
Entamoeba histolytica malate dehydrogenase, putative 0.0064 0.4089 1
Chlamydia trachomatis malate dehydrogenase 0.0064 0.4089 0.5
Echinococcus multilocularis malate dehydrogenase 0.0057 0.2973 0.2973
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0064 0.4089 0.4089

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 160 nM Inhibition of human S1P expressed in CHOK1 cells ChEMBL. 17583500
IC50 (binding) = 160 nM Inhibition of human S1P expressed in CHOK1 cells ChEMBL. 17583500

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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