Detailed information for compound 352372

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 399.871 | Formula: C21H22ClN3O3
  • H donors: 1 H acceptors: 3 LogP: 3.1 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)N1CCN(CC1)C1CC(=O)N(C1=O)c1ccc(c(c1)Cl)C
  • InChi: 1S/C21H22ClN3O3/c1-14-2-3-16(12-18(14)22)25-20(27)13-19(21(25)28)24-10-8-23(9-11-24)15-4-6-17(26)7-5-15/h2-7,12,19,26H,8-11,13H2,1H3
  • InChiKey: JCPPRMITJLDREB-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 malic enzyme 1, NADP(+)-dependent, cytosolic Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum NADP-dependent malic enzyme, putative Get druggable targets OG5_126753 All targets in OG5_126753
Trichomonas vaginalis malic enzyme, putative Get druggable targets OG5_126753 All targets in OG5_126753
Trichomonas vaginalis malic enzyme, putative Get druggable targets OG5_126753 All targets in OG5_126753
Trypanosoma cruzi malic enzyme Get druggable targets OG5_126753 All targets in OG5_126753
Onchocerca volvulus Malic enzyme homolog Get druggable targets OG5_126753 All targets in OG5_126753
Trypanosoma cruzi malic enzyme, putative Get druggable targets OG5_126753 All targets in OG5_126753
Mycobacterium tuberculosis Probable [NAD] dependent malate oxidoreductase Mez (malic enzyme) (NAD-malic enzyme) (malate dehydrogenase (oxaloacetate decarbo Get druggable targets OG5_126753 All targets in OG5_126753
Leishmania donovani malic enzyme, putative Get druggable targets OG5_126753 All targets in OG5_126753
Leishmania braziliensis malic enzyme Get druggable targets OG5_126753 All targets in OG5_126753
Leishmania infantum malic enzyme, putative Get druggable targets OG5_126753 All targets in OG5_126753
Onchocerca volvulus Malic enzyme homolog Get druggable targets OG5_126753 All targets in OG5_126753
Trypanosoma brucei NADP-dependent malic enzyme, cytosolic Get druggable targets OG5_126753 All targets in OG5_126753
Onchocerca volvulus Malic enzyme homolog Get druggable targets OG5_126753 All targets in OG5_126753
Mycobacterium ulcerans malate dehydrogenase Get druggable targets OG5_126753 All targets in OG5_126753
Trypanosoma congolense malic enzyme Get druggable targets OG5_126753 All targets in OG5_126753
Cryptosporidium hominis malic enzyme Get druggable targets OG5_126753 All targets in OG5_126753
Leishmania donovani malic enzyme Get druggable targets OG5_126753 All targets in OG5_126753
Trichomonas vaginalis malic enzyme, putative Get druggable targets OG5_126753 All targets in OG5_126753
Trypanosoma congolense malic enzyme Get druggable targets OG5_126753 All targets in OG5_126753
Giardia lamblia Malic enzyme Get druggable targets OG5_126753 All targets in OG5_126753
Leishmania mexicana malic enzyme Get druggable targets OG5_126753 All targets in OG5_126753
Candida albicans Mitochondrial malic enzyme Get druggable targets OG5_126753 All targets in OG5_126753
Leishmania infantum malic enzyme Get druggable targets OG5_126753 All targets in OG5_126753
Trypanosoma brucei gambiense malic enzyme, putative Get druggable targets OG5_126753 All targets in OG5_126753
Echinococcus granulosus NADP dependent malic enzyme Get druggable targets OG5_126753 All targets in OG5_126753
Echinococcus multilocularis NADP dependent malic enzyme Get druggable targets OG5_126753 All targets in OG5_126753
Trichomonas vaginalis malic enzyme, putative Get druggable targets OG5_126753 All targets in OG5_126753
Leishmania major malic enzyme, putative Get druggable targets OG5_126753 All targets in OG5_126753
Echinococcus multilocularis NADP dependent malic enzyme Get druggable targets OG5_126753 All targets in OG5_126753
Onchocerca volvulus Malic enzyme homolog Get druggable targets OG5_126753 All targets in OG5_126753
Candida albicans Mitochondrial malic enzyme Get druggable targets OG5_126753 All targets in OG5_126753
Trypanosoma brucei malic enzyme Get druggable targets OG5_126753 All targets in OG5_126753
Cryptosporidium parvum Mdh; malate dehydrogenase (oxaloacetate-decarboxylating)(NADP+) Get druggable targets OG5_126753 All targets in OG5_126753
Trypanosoma cruzi malic enzyme Get druggable targets OG5_126753 All targets in OG5_126753
Schistosoma japonicum NAD-dependent malic enzyme, mitochondrial precursor, putative Get druggable targets OG5_126753 All targets in OG5_126753
Schistosoma japonicum NADP-dependent malic enzyme, putative Get druggable targets OG5_126753 All targets in OG5_126753
Trypanosoma brucei gambiense malic enzyme, putative Get druggable targets OG5_126753 All targets in OG5_126753
Brugia malayi NAD-dependent malic enzyme, mitochondrial precursor, putative Get druggable targets OG5_126753 All targets in OG5_126753
Loa Loa (eye worm) NADP-malic enzyme Get druggable targets OG5_126753 All targets in OG5_126753
Echinococcus granulosus NADP dependent malic enzyme Get druggable targets OG5_126753 All targets in OG5_126753
Schistosoma japonicum NADP-dependent malic enzyme, putative Get druggable targets OG5_126753 All targets in OG5_126753
Trichomonas vaginalis malic enzyme, putative Get druggable targets OG5_126753 All targets in OG5_126753
Brugia malayi NAD-dependent malic enzyme, mitochondrial precursor, putative Get druggable targets OG5_126753 All targets in OG5_126753
Echinococcus multilocularis NADP dependent malic enzyme Get druggable targets OG5_126753 All targets in OG5_126753
Leishmania braziliensis malic enzyme, putative Get druggable targets OG5_126753 All targets in OG5_126753
Schistosoma mansoni malic enzyme Get druggable targets OG5_126753 All targets in OG5_126753
Trypanosoma cruzi malic enzyme, putative Get druggable targets OG5_126753 All targets in OG5_126753
Trichomonas vaginalis malic enzyme, putative Get druggable targets OG5_126753 All targets in OG5_126753
Trichomonas vaginalis malic enzyme, putative Get druggable targets OG5_126753 All targets in OG5_126753
Leishmania mexicana malic enzyme, putative Get druggable targets OG5_126753 All targets in OG5_126753
Echinococcus granulosus NADP dependent malic enzyme Get druggable targets OG5_126753 All targets in OG5_126753

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 malic enzyme, putative 0.0014 1 1
Schistosoma mansoni malic enzyme 0.0014 1 1
Entamoeba histolytica malic enzyme, putative 0.0007 0 0.5
Trichomonas vaginalis malic enzyme, putative 0.0014 1 1
Mycobacterium tuberculosis Probable [NAD] dependent malate oxidoreductase Mez (malic enzyme) (NAD-malic enzyme) (malate dehydrogenase (oxaloacetate decarbo 0.0014 1 0.5
Leishmania major malic enzyme, putative 0.0014 1 0.5
Echinococcus multilocularis NADP dependent malic enzyme 0.0014 1 0.5
Trichomonas vaginalis malic enzyme, putative 0.0014 1 1
Trypanosoma cruzi malic enzyme, putative 0.0014 1 0.5
Trichomonas vaginalis malic enzyme, putative 0.0014 1 1
Entamoeba histolytica malic enzyme, putative 0.0007 0 0.5
Trichomonas vaginalis malic enzyme, putative 0.001 0.4684 0.4684
Mycobacterium ulcerans malate dehydrogenase 0.0014 1 1
Brugia malayi NAD-dependent malic enzyme, mitochondrial precursor, putative 0.0014 1 1
Onchocerca volvulus Malic enzyme homolog 0.0014 1 0.5
Onchocerca volvulus Malic enzyme homolog 0.0014 1 0.5
Trypanosoma cruzi malic enzyme 0.0014 1 0.5
Echinococcus granulosus NADP dependent malic enzyme 0.0014 1 0.5
Giardia lamblia Malic enzyme 0.0014 1 0.5
Trypanosoma cruzi malic enzyme 0.0014 1 0.5
Trypanosoma brucei NADP-dependent malic enzyme, cytosolic 0.0014 1 0.5
Wolbachia endosymbiont of Brugia malayi malic enzyme 0.0007 0 0.5
Loa Loa (eye worm) NADP-malic enzyme 0.001 0.4684 0.5
Trypanosoma brucei malic enzyme 0.0014 1 0.5
Onchocerca volvulus Malic enzyme homolog 0.0014 1 0.5
Trichomonas vaginalis malic enzyme, putative 0.0014 1 1
Trypanosoma cruzi malic enzyme, putative 0.0014 1 0.5
Echinococcus multilocularis NADP dependent malic enzyme 0.0014 1 0.5
Echinococcus multilocularis NADP dependent malic enzyme 0.0014 1 0.5
Echinococcus granulosus NADP dependent malic enzyme 0.0014 1 0.5
Echinococcus granulosus NADP dependent malic enzyme 0.0014 1 0.5
Onchocerca volvulus Malic enzyme homolog 0.0014 1 0.5
Trichomonas vaginalis malic enzyme, putative 0.0014 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.56 uM Inhibitory activity against cytosolic malic enzyme ChEMBL. 16288866
IC50 (binding) = 0.56 uM Inhibitory activity against cytosolic malic enzyme ChEMBL. 16288866

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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