Detailed information for compound 443309

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 364.933 | Formula: C20H31ClN3O-
  • H donors: 3 H acceptors: 0 LogP: 3.37 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCCNCCCCNCc1ccc2c(c1)ccc(c2)OC.[Cl-]
  • InChi: 1S/C20H31N3O.ClH/c1-24-20-9-8-18-14-17(6-7-19(18)15-20)16-23-13-5-4-12-22-11-3-2-10-21;/h6-9,14-15,22-23H,2-5,10-13,16,21H2,1H3;1H/p-1
  • InChiKey: AISSJNQOSNYDKI-UHFFFAOYSA-M  

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
Loa Loa (eye worm) malate dehydrogenase 0.0322 0.9244 0.9138
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0322 0.9244 1
Plasmodium vivax malate dehydrogenase, putative 0.0339 1 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0322 0.9244 1
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0339 1 0.5
Trypanosoma brucei glycosomal malate dehydrogenase 0.0295 0.8 0.7271
Trichomonas vaginalis malate dehydrogenase, putative 0.0322 0.9244 1
Entamoeba histolytica malate dehydrogenase, putative 0.0339 1 1
Loa Loa (eye worm) malate dehydrogenase 0.0295 0.8 0.7719
Schistosoma mansoni malate dehydrogenase 0.0322 0.9244 0.8579
Echinococcus granulosus lactate dehydrogenase protein 0.0339 1 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0322 0.9244 0.9244
Trichomonas vaginalis malate dehydrogenase, putative 0.0322 0.9244 1
Echinococcus granulosus lactate dehydrogenase a 0.0339 1 1
Plasmodium vivax lactate dehydrogenase 0.0339 1 1
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0339 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0322 0.9244 1
Schistosoma mansoni malate dehydrogenase 0.0322 0.9244 0.8579
Leishmania major cytosolic malate dehydrogenase 0.0322 0.9244 0.8579
Toxoplasma gondii malate dehydrogenase MDH 0.0339 1 0.5
Echinococcus multilocularis muscleblind protein 0.0145 0.1228 0.1228
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0322 0.9244 0.9244
Echinococcus multilocularis muscleblind protein 1 0.0145 0.1228 0.1228
Trichomonas vaginalis malate dehydrogenase, putative 0.0322 0.9244 1
Schistosoma mansoni L-lactate dehydrogenase 0.0339 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0322 0.9244 1
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0322 0.9244 0.5
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0295 0.8 0.7271
Leishmania major malate dehydrogenase 0.0295 0.8 0.6237
Echinococcus multilocularis malate dehydrogenase 0.0295 0.8 0.8
Trypanosoma brucei cytosolic malate dehydrogenase 0.0322 0.9244 1
Echinococcus multilocularis lactate dehydrogenase a 0.0339 1 1
Echinococcus granulosus L lactate dehydrogenase B chain 0.0339 1 1
Loa Loa (eye worm) hypothetical protein 0.0339 1 1
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0322 0.9244 0.9138
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.0295 0.8 0.7719
Trichomonas vaginalis malate dehydrogenase, putative 0.0322 0.9244 1
Echinococcus multilocularis lactate dehydrogenase a 0.0339 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0322 0.9244 1
Chlamydia trachomatis malate dehydrogenase 0.0322 0.9244 0.5
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0295 0.8 0.7271
Trichomonas vaginalis malate dehydrogenase, putative 0.0221 0.4684 0.1107
Echinococcus granulosus cytosolic malate dehydrogenase 0.0322 0.9244 0.9244
Echinococcus granulosus muscleblind protein 0.0145 0.1228 0.1228
Mycobacterium ulcerans malate dehydrogenase 0.0322 0.9244 0.5
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0322 0.9244 1
Echinococcus multilocularis lactate dehydrogenase protein 0.0339 1 1
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0295 0.8 0.7271
Leishmania major glycosomal malate dehydrogenase 0.0295 0.8 0.6237
Trichomonas vaginalis malate dehydrogenase, putative 0.0322 0.9244 1
Toxoplasma gondii lactate dehydrogenase LDH1 0.0339 1 0.5
Echinococcus granulosus malate dehydrogenase 0.0295 0.8 0.8
Plasmodium falciparum L-lactate dehydrogenase 0.0339 1 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0322 0.9244 0.9244
Toxoplasma gondii lactate dehydrogenase LDH2 0.0339 1 0.5
Leishmania major malate dehydrogenase, putative 0.0339 1 1
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0295 0.8 0.7271
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0322 0.9244 1
Echinococcus granulosus malate dehydrogenase 0.0295 0.8 0.8
Plasmodium falciparum malate dehydrogenase 0.0339 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0322 0.9244 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0322 0.9244 1
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0322 0.9244 0.5
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0322 0.9244 1
Echinococcus multilocularis lactate dehydrogenase a 0.0339 1 1
Schistosoma mansoni malate dehydrogenase 0.0339 1 1
Leishmania major mitochondrial malate dehydrogenase 0.0295 0.8 0.6237
Giardia lamblia Malate dehydrogenase 0.0322 0.9244 0.5
Echinococcus multilocularis malate dehydrogenase 0.0295 0.8 0.8
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0322 0.9244 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0322 0.9244 1
Echinococcus granulosus lactate dehydrogenase a 0.0339 1 1
Trypanosoma cruzi malate dehydrogenase, putative 0.0295 0.8 0.7271
Schistosoma mansoni malate dehydrogenase 0.0295 0.8 0.6237

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.2 uM Cytotoxicity against human HeLa cells by MTT assay ChEMBL. 17574415
IC50 (functional) = 4.88 uM Cytotoxicity against mouse B16 cells by MTT assay ChEMBL. 17574415
IC50 (functional) = 15.06 uM Cytotoxicity against mouse L1210 cells by MTT assay ChEMBL. 17574415
Ratio IC50 (functional) = 2.69 Ratio of IC50 for mouse L1210 cells to IC50 for mouse L1210 cells in presence of DMFO ChEMBL. 17574415
Ratio IC50 (functional) = 3.6 Ratio of IC50 for mouse B16 cells in presence of SPD to IC50 for mouse B16 cells ChEMBL. 17574415

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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