Detailed information for compound 810625

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 385.432 | Formula: C21H24FN3O3
  • H donors: 1 H acceptors: 4 LogP: 3.01 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(C(=O)C(=O)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C)C
  • InChi: 1S/C21H24FN3O3/c1-5-11(2)19(26)21(27)24-10-14-8-16-17(22)7-6-15(20(16)28-14)18-13(4)23-9-12(3)25-18/h6-7,9,11,14H,5,8,10H2,1-4H3,(H,24,27)
  • InChiKey: NUICAKHNYJKLNM-UHFFFAOYSA-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
Trichomonas vaginalis malate dehydrogenase, putative 0.0703 0.4656 0.7067
Echinococcus granulosus lactate dehydrogenase a 0.1467 1 1
Echinococcus granulosus malate dehydrogenase 0.0812 0.5417 0.5342
Trypanosoma brucei cytosolic malate dehydrogenase 0.0853 0.5703 1
Leishmania major malate dehydrogenase, putative 0.0703 0.4656 0.4569
Trichomonas vaginalis malate dehydrogenase, putative 0.0853 0.5703 1
Schistosoma mansoni malate dehydrogenase 0.1467 1 1
Echinococcus granulosus L lactate dehydrogenase B chain 0.1467 1 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0853 0.5703 0.5632
Trypanosoma cruzi malate dehydrogenase, putative 0.0703 0.4656 0.8111
Plasmodium vivax lactate dehydrogenase 0.1467 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.0548 0.0548
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.1467 1 0.5
Mycobacterium ulcerans malate dehydrogenase 0.0853 0.5703 1
Leishmania major cytosolic malate dehydrogenase 0.0853 0.5703 0.5632
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0853 0.5703 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0853 0.5703 1
Toxoplasma gondii malate dehydrogenase MDH 0.1467 1 1
Trypanosoma brucei malate dehydrogenase-related 0.0703 0.4656 0.8111
Schistosoma mansoni L-lactate dehydrogenase 0.0703 0.4656 0.4569
Leishmania major cytochrome p450-like protein 0.0098 0.0422 0.0265
Trichomonas vaginalis malate dehydrogenase, putative 0.0853 0.5703 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0853 0.5703 1
Plasmodium vivax malate dehydrogenase, putative 0.1467 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0098 0.0422 0.0471
Trichomonas vaginalis malate dehydrogenase, putative 0.0853 0.5703 1
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.0548 0.0548
Echinococcus granulosus lactate dehydrogenase a 0.1467 1 1
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0812 0.5417 0.9485
Brugia malayi Cytochrome P450 family protein 0.0098 0.0422 0.0265
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0853 0.5703 1
Echinococcus multilocularis malate dehydrogenase 0.0812 0.5417 0.5342
Schistosoma mansoni malate dehydrogenase 0.0853 0.5703 0.5632
Trypanosoma cruzi malate dehydrogenase, putative 0.0812 0.5417 0.9485
Leishmania major malate dehydrogenase, putative 0.1467 1 1
Echinococcus multilocularis lactate dehydrogenase a 0.1467 1 1
Loa Loa (eye worm) hypothetical protein 0.1467 1 1
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0853 0.5703 1
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0812 0.5417 0.9485
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0853 0.5703 0.5632
Echinococcus multilocularis lactate dehydrogenase a 0.1467 1 1
Loa Loa (eye worm) CYP4Cod1 0.0098 0.0422 0.0422
Entamoeba histolytica malate dehydrogenase, putative 0.1467 1 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0853 0.5703 1
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0853 0.5703 1
Chlamydia trachomatis malate dehydrogenase 0.0853 0.5703 0.5
Leishmania major malate dehydrogenase 0.0812 0.5417 0.5342
Brugia malayi MH2 domain containing protein 0.0116 0.0548 0.0394
Giardia lamblia Malate dehydrogenase 0.0853 0.5703 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0142 0.073 0.073
Loa Loa (eye worm) cytochrome P450 family protein 0.0098 0.0422 0.0422
Brugia malayi Cytochrome P450 family protein 0.0142 0.073 0.0578
Toxoplasma gondii lactate dehydrogenase LDH2 0.1467 1 1
Plasmodium falciparum L-lactate dehydrogenase 0.1467 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0853 0.5703 1
Trypanosoma brucei glycosomal malate dehydrogenase 0.0812 0.5417 0.9485
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0853 0.5703 1
Echinococcus granulosus L lactate dehydrogenase 0.0764 0.5083 0.5002
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0853 0.5703 0.5632
Echinococcus multilocularis L lactate dehydrogenase 0.0764 0.5083 0.5002
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0853 0.5703 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0853 0.5703 0.5632
Loa Loa (eye worm) cytochrome P450 0.006 0.0161 0.0161
Echinococcus granulosus lactate dehydrogenase protein 0.1467 1 1
Schistosoma mansoni malate dehydrogenase 0.0812 0.5417 0.5342
Leishmania major glycosomal malate dehydrogenase 0.0812 0.5417 0.5342
Trichomonas vaginalis malate dehydrogenase, putative 0.0853 0.5703 1
Toxoplasma gondii lactate dehydrogenase LDH1 0.1467 1 1
Echinococcus multilocularis lactate dehydrogenase a 0.1467 1 1
Loa Loa (eye worm) malate dehydrogenase 0.0812 0.5417 0.5417
Loa Loa (eye worm) malate dehydrogenase 0.0853 0.5703 0.5703
Echinococcus granulosus cytosolic malate dehydrogenase 0.0853 0.5703 0.5632
Plasmodium falciparum malate dehydrogenase 0.1467 1 1
Echinococcus multilocularis lactate dehydrogenase protein 0.1467 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0098 0.0422 0.0422
Brugia malayi Cytochrome P450 family protein 0.0098 0.0422 0.0265
Echinococcus multilocularis malate dehydrogenase 0.0812 0.5417 0.5342
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0098 0.0422 0.0471
Schistosoma mansoni malate dehydrogenase 0.0853 0.5703 0.5632
Trypanosoma brucei cytochrome P450, putative 0.0098 0.0422 0.0471
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0812 0.5417 0.9485
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0853 0.5703 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0492 0.3181 0.2933
Trichomonas vaginalis malate dehydrogenase, putative 0.0853 0.5703 1
Schistosoma mansoni L-lactate dehydrogenase 0.1467 1 1
Leishmania major mitochondrial malate dehydrogenase 0.0812 0.5417 0.5342
Echinococcus granulosus malate dehydrogenase 0.0812 0.5417 0.5342
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.0812 0.5417 0.5342
Trichomonas vaginalis malate dehydrogenase, putative 0.0853 0.5703 1
Trypanosoma cruzi cytochrome P450, putative 0.0098 0.0422 0.0471
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0812 0.5417 0.9485
Echinococcus multilocularis L lactate dehydrogenase B chain 0.1467 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0853 0.5703 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0853 0.5703 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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